# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.882650256156921*${_u_distance} variable latticeconst_converted equal 2.882650256156921*1 lattice bcc ${latticeconst_converted} lattice bcc 2.88265025615692 Lattice spacing in x,y,z = 2.88265 2.88265 2.88265 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.8265 28.8265 28.8265) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000627995 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Fe__MO_331285495617_004 pair_coeff * * Fe #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23953.8795587494 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23953.8795587494/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23953.8795587494/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23953.8795587494/(1*1*${_u_distance}) variable V0_metal equal 23953.8795587494/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23953.8795587494*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23953.8795587494 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7694.5435 -7694.5435 -7759.9552 -7759.9552 253.15 253.15 23953.88 23953.88 2916.7256 2916.7256 1000 -7628.4945 -7628.4945 -7694.6311 -7694.6311 255.95559 255.95559 24191.839 24191.839 -4161.9134 -4161.9134 Loop time of 19.1488 on 1 procs for 1000 steps with 2000 atoms Performance: 4.512 ns/day, 5.319 hours/ns, 52.223 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.875 | 18.875 | 18.875 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12729 | 0.12729 | 0.12729 | 0.0 | 0.66 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.12965 | 0.12965 | 0.12965 | 0.0 | 0.68 Other | | 0.01674 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516000 ave 516000 max 516000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516000 Ave neighs/atom = 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7628.4945 -7628.4945 -7694.6311 -7694.6311 255.95559 255.95559 24191.839 24191.839 -4161.9134 -4161.9134 2000 -7626.7077 -7626.7077 -7692.2304 -7692.2304 253.57952 253.57952 24123.714 24123.714 917.25493 917.25493 Loop time of 20.1273 on 1 procs for 1000 steps with 2000 atoms Performance: 4.293 ns/day, 5.591 hours/ns, 49.684 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.893 | 19.893 | 19.893 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064309 | 0.064309 | 0.064309 | 0.0 | 0.32 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.15395 | 0.15395 | 0.15395 | 0.0 | 0.76 Other | | 0.01607 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6038 ave 6038 max 6038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468730 ave 468730 max 468730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468730 Ave neighs/atom = 234.365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7626.7077 -7626.7077 -7692.2304 -7692.2304 253.57952 253.57952 24123.714 24123.714 917.25493 917.25493 3000 -7630.3754 -7630.3754 -7695.9037 -7695.9037 253.60115 253.60115 24131.92 24131.92 -179.36831 -179.36831 Loop time of 15.156 on 1 procs for 1000 steps with 2000 atoms Performance: 5.701 ns/day, 4.210 hours/ns, 65.980 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.963 | 14.963 | 14.963 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050474 | 0.050474 | 0.050474 | 0.0 | 0.33 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.12407 | 0.12407 | 0.12407 | 0.0 | 0.82 Other | | 0.01843 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 472266 ave 472266 max 472266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472266 Ave neighs/atom = 236.133 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7630.3754 -7630.3754 -7695.9037 -7695.9037 253.60115 253.60115 24131.92 24131.92 -179.36831 -179.36831 4000 -7626.4417 -7626.4417 -7692.5652 -7692.5652 255.90505 255.90505 24150.716 24150.716 -859.48104 -859.48104 Loop time of 16.3167 on 1 procs for 1000 steps with 2000 atoms Performance: 5.295 ns/day, 4.532 hours/ns, 61.287 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.074 | 16.074 | 16.074 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049551 | 0.049551 | 0.049551 | 0.0 | 0.30 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.17759 | 0.17759 | 0.17759 | 0.0 | 1.09 Other | | 0.01533 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6096 ave 6096 max 6096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471334 ave 471334 max 471334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471334 Ave neighs/atom = 235.667 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7626.4417 -7626.4417 -7692.5652 -7692.5652 255.90505 255.90505 24150.716 24150.716 -859.48104 -859.48104 5000 -7630.496 -7630.496 -7693.4102 -7693.4102 243.48442 243.48442 24114.323 24114.323 1246.2484 1246.2484 Loop time of 14.81 on 1 procs for 1000 steps with 2000 atoms Performance: 5.834 ns/day, 4.114 hours/ns, 67.522 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.571 | 14.571 | 14.571 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049591 | 0.049591 | 0.049591 | 0.0 | 0.33 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14106 | 0.14106 | 0.14106 | 0.0 | 0.95 Other | | 0.04816 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6013 ave 6013 max 6013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469534 ave 469534 max 469534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469534 Ave neighs/atom = 234.767 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 248.482374533895, Press = -1035.40721184989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7630.496 -7630.496 -7693.4102 -7693.4102 243.48442 243.48442 24114.323 24114.323 1246.2484 1246.2484 6000 -7628.1552 -7628.1552 -7694.6894 -7694.6894 257.49432 257.49432 24150.009 24150.009 -1125.2953 -1125.2953 Loop time of 15.0528 on 1 procs for 1000 steps with 2000 atoms Performance: 5.740 ns/day, 4.181 hours/ns, 66.433 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.803 | 14.803 | 14.803 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06445 | 0.06445 | 0.06445 | 0.0 | 0.43 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.14905 | 0.14905 | 0.14905 | 0.0 | 0.99 Other | | 0.03607 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6142 ave 6142 max 6142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 472672 ave 472672 max 472672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472672 Ave neighs/atom = 236.336 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.908084386816, Press = -34.2315968907401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7628.1552 -7628.1552 -7694.6894 -7694.6894 257.49432 257.49432 24150.009 24150.009 -1125.2953 -1125.2953 7000 -7625.2516 -7625.2516 -7694.1111 -7694.1111 266.49331 266.49331 24122.507 24122.507 983.03856 983.03856 Loop time of 24.5399 on 1 procs for 1000 steps with 2000 atoms Performance: 3.521 ns/day, 6.817 hours/ns, 40.750 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.126 | 24.126 | 24.126 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081921 | 0.081921 | 0.081921 | 0.0 | 0.33 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.28449 | 0.28449 | 0.28449 | 0.0 | 1.16 Other | | 0.0471 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469822 ave 469822 max 469822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469822 Ave neighs/atom = 234.911 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.771471940833, Press = -32.9381232019387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7625.2516 -7625.2516 -7694.1111 -7694.1111 266.49331 266.49331 24122.507 24122.507 983.03856 983.03856 8000 -7629.5676 -7629.5676 -7694.7862 -7694.7862 252.40295 252.40295 24150.375 24150.375 -1191.8298 -1191.8298 Loop time of 14.7408 on 1 procs for 1000 steps with 2000 atoms Performance: 5.861 ns/day, 4.095 hours/ns, 67.839 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.511 | 14.511 | 14.511 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052877 | 0.052877 | 0.052877 | 0.0 | 0.36 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.1614 | 0.1614 | 0.1614 | 0.0 | 1.09 Other | | 0.01592 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6082 ave 6082 max 6082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471104 ave 471104 max 471104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471104 Ave neighs/atom = 235.552 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.801425124359, Press = -23.3422503930852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7629.5676 -7629.5676 -7694.7862 -7694.7862 252.40295 252.40295 24150.375 24150.375 -1191.8298 -1191.8298 9000 -7626.9004 -7626.9004 -7693.2179 -7693.2179 256.6556 256.6556 24112.291 24112.291 1807.5818 1807.5818 Loop time of 15.7787 on 1 procs for 1000 steps with 2000 atoms Performance: 5.476 ns/day, 4.383 hours/ns, 63.377 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.44 | 15.44 | 15.44 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075763 | 0.075763 | 0.075763 | 0.0 | 0.48 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21595 | 0.21595 | 0.21595 | 0.0 | 1.37 Other | | 0.04705 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469926 ave 469926 max 469926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469926 Ave neighs/atom = 234.963 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.420287448449, Press = -5.88264686791672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7626.9004 -7626.9004 -7693.2179 -7693.2179 256.6556 256.6556 24112.291 24112.291 1807.5818 1807.5818 10000 -7628.4502 -7628.4502 -7694.2184 -7694.2184 254.52968 254.52968 24170.906 24170.906 -2528.5302 -2528.5302 Loop time of 14.8472 on 1 procs for 1000 steps with 2000 atoms Performance: 5.819 ns/day, 4.124 hours/ns, 67.353 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.617 | 14.617 | 14.617 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064546 | 0.064546 | 0.064546 | 0.0 | 0.43 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.14877 | 0.14877 | 0.14877 | 0.0 | 1.00 Other | | 0.01639 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6078 ave 6078 max 6078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471252 ave 471252 max 471252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471252 Ave neighs/atom = 235.626 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.624055712132, Press = -30.6156915425762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7628.4502 -7628.4502 -7694.2184 -7694.2184 254.52968 254.52968 24170.906 24170.906 -2528.5302 -2528.5302 11000 -7630.081 -7630.081 -7694.6746 -7694.6746 249.98374 249.98374 24116.024 24116.024 1004.4803 1004.4803 Loop time of 14.631 on 1 procs for 1000 steps with 2000 atoms Performance: 5.905 ns/day, 4.064 hours/ns, 68.348 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.383 | 14.383 | 14.383 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064069 | 0.064069 | 0.064069 | 0.0 | 0.44 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.16849 | 0.16849 | 0.16849 | 0.0 | 1.15 Other | | 0.01576 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468972 ave 468972 max 468972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468972 Ave neighs/atom = 234.486 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.27316485253, Press = 1.38757234254932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7630.081 -7630.081 -7694.6746 -7694.6746 249.98374 249.98374 24116.024 24116.024 1004.4803 1004.4803 12000 -7626.3653 -7626.3653 -7693.4721 -7693.4721 259.71003 259.71003 24132.143 24132.143 272.18575 272.18575 Loop time of 16.2687 on 1 procs for 1000 steps with 2000 atoms Performance: 5.311 ns/day, 4.519 hours/ns, 61.468 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.061 | 16.061 | 16.061 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052334 | 0.052334 | 0.052334 | 0.0 | 0.32 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.13892 | 0.13892 | 0.13892 | 0.0 | 0.85 Other | | 0.01642 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 472750 ave 472750 max 472750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472750 Ave neighs/atom = 236.375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.330860926768, Press = -12.7213157350764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7626.3653 -7626.3653 -7693.4721 -7693.4721 259.71003 259.71003 24132.143 24132.143 272.18575 272.18575 13000 -7628.1446 -7628.1446 -7693.6935 -7693.6935 253.68113 253.68113 24139.454 24139.454 -331.07349 -331.07349 Loop time of 15.7676 on 1 procs for 1000 steps with 2000 atoms Performance: 5.480 ns/day, 4.380 hours/ns, 63.421 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.567 | 15.567 | 15.567 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050815 | 0.050815 | 0.050815 | 0.0 | 0.32 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.12052 | 0.12052 | 0.12052 | 0.0 | 0.76 Other | | 0.02882 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6136 ave 6136 max 6136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471446 ave 471446 max 471446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471446 Ave neighs/atom = 235.723 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.384285284471, Press = -0.971801397753371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7628.1446 -7628.1446 -7693.6935 -7693.6935 253.68113 253.68113 24139.454 24139.454 -331.07349 -331.07349 14000 -7629.0674 -7629.0674 -7693.4337 -7693.4337 249.10393 249.10393 24107.863 24107.863 1789.0377 1789.0377 Loop time of 18.4379 on 1 procs for 1000 steps with 2000 atoms Performance: 4.686 ns/day, 5.122 hours/ns, 54.236 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.219 | 18.219 | 18.219 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077242 | 0.077242 | 0.077242 | 0.0 | 0.42 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.12513 | 0.12513 | 0.12513 | 0.0 | 0.68 Other | | 0.01614 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6089 ave 6089 max 6089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470908 ave 470908 max 470908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470908 Ave neighs/atom = 235.454 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.594205544872, Press = -12.3740886097422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7629.0674 -7629.0674 -7693.4337 -7693.4337 249.10393 249.10393 24107.863 24107.863 1789.0377 1789.0377 15000 -7627.5293 -7627.5293 -7692.3966 -7692.3966 251.04291 251.04291 24149.548 24149.548 -898.56991 -898.56991 Loop time of 13.753 on 1 procs for 1000 steps with 2000 atoms Performance: 6.282 ns/day, 3.820 hours/ns, 72.711 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.564 | 13.564 | 13.564 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050541 | 0.050541 | 0.050541 | 0.0 | 0.37 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12239 | 0.12239 | 0.12239 | 0.0 | 0.89 Other | | 0.01574 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 472562 ave 472562 max 472562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472562 Ave neighs/atom = 236.281 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.565479235471, Press = -3.73630886333012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7627.5293 -7627.5293 -7692.3966 -7692.3966 251.04291 251.04291 24149.548 24149.548 -898.56991 -898.56991 16000 -7628.7966 -7628.7966 -7692.8504 -7692.8504 247.89467 247.89467 24126.582 24126.582 598.94162 598.94162 Loop time of 15.257 on 1 procs for 1000 steps with 2000 atoms Performance: 5.663 ns/day, 4.238 hours/ns, 65.544 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.028 | 15.028 | 15.028 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064495 | 0.064495 | 0.064495 | 0.0 | 0.42 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.14874 | 0.14874 | 0.14874 | 0.0 | 0.97 Other | | 0.01605 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6086 ave 6086 max 6086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470900 ave 470900 max 470900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470900 Ave neighs/atom = 235.45 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.291236243934, Press = -5.79046537800854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7628.7966 -7628.7966 -7692.8504 -7692.8504 247.89467 247.89467 24126.582 24126.582 598.94162 598.94162 17000 -7626.1704 -7626.1704 -7693.0312 -7693.0312 258.75814 258.75814 24140.391 24140.391 -357.87151 -357.87151 Loop time of 18.556 on 1 procs for 1000 steps with 2000 atoms Performance: 4.656 ns/day, 5.154 hours/ns, 53.891 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.325 | 18.325 | 18.325 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051956 | 0.051956 | 0.051956 | 0.0 | 0.28 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.14979 | 0.14979 | 0.14979 | 0.0 | 0.81 Other | | 0.02896 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6102 ave 6102 max 6102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471758 ave 471758 max 471758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471758 Ave neighs/atom = 235.879 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.311841818609, Press = -4.58619930200417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7626.1704 -7626.1704 -7693.0312 -7693.0312 258.75814 258.75814 24140.391 24140.391 -357.87151 -357.87151 18000 -7627.7638 -7627.7638 -7695.5444 -7695.5444 262.31767 262.31767 24160.097 24160.097 -2046.44 -2046.44 Loop time of 16.7829 on 1 procs for 1000 steps with 2000 atoms Performance: 5.148 ns/day, 4.662 hours/ns, 59.584 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.513 | 16.513 | 16.513 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064742 | 0.064742 | 0.064742 | 0.0 | 0.39 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.18953 | 0.18953 | 0.18953 | 0.0 | 1.13 Other | | 0.01594 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6059 ave 6059 max 6059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471542 ave 471542 max 471542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471542 Ave neighs/atom = 235.771 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.172081390336, Press = -4.70703859957147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7627.7638 -7627.7638 -7695.5444 -7695.5444 262.31767 262.31767 24160.097 24160.097 -2046.44 -2046.44 19000 -7629.5686 -7629.5686 -7695.1581 -7695.1581 253.83821 253.83821 24100.616 24100.616 2055.5559 2055.5559 Loop time of 15.2203 on 1 procs for 1000 steps with 2000 atoms Performance: 5.677 ns/day, 4.228 hours/ns, 65.702 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.985 | 14.985 | 14.985 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050596 | 0.050596 | 0.050596 | 0.0 | 0.33 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.16764 | 0.16764 | 0.16764 | 0.0 | 1.10 Other | | 0.01683 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6059 ave 6059 max 6059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470192 ave 470192 max 470192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470192 Ave neighs/atom = 235.096 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.075178799464, Press = -1.94888857291657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7629.5686 -7629.5686 -7695.1581 -7695.1581 253.83821 253.83821 24100.616 24100.616 2055.5559 2055.5559 20000 -7626.318 -7626.318 -7692.6531 -7692.6531 256.7237 256.7237 24156.884 24156.884 -1262.0056 -1262.0056 Loop time of 21.0472 on 1 procs for 1000 steps with 2000 atoms Performance: 4.105 ns/day, 5.846 hours/ns, 47.512 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.648 | 20.648 | 20.648 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13589 | 0.13589 | 0.13589 | 0.0 | 0.65 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.24754 | 0.24754 | 0.24754 | 0.0 | 1.18 Other | | 0.01599 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6166 ave 6166 max 6166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 473290 ave 473290 max 473290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473290 Ave neighs/atom = 236.645 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.004617761381, Press = -5.45837006573389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7626.318 -7626.318 -7692.6531 -7692.6531 256.7237 256.7237 24156.884 24156.884 -1262.0056 -1262.0056 21000 -7631.0081 -7631.0081 -7695.8041 -7695.8041 250.76717 250.76717 24116.342 24116.342 923.86198 923.86198 Loop time of 16.6347 on 1 procs for 1000 steps with 2000 atoms Performance: 5.194 ns/day, 4.621 hours/ns, 60.115 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.373 | 16.373 | 16.373 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050057 | 0.050057 | 0.050057 | 0.0 | 0.30 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15466 | 0.15466 | 0.15466 | 0.0 | 0.93 Other | | 0.05674 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6056 ave 6056 max 6056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469514 ave 469514 max 469514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469514 Ave neighs/atom = 234.757 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.943373143121, Press = -0.942697613142529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7631.0081 -7631.0081 -7695.8041 -7695.8041 250.76717 250.76717 24116.342 24116.342 923.86198 923.86198 22000 -7626.7224 -7626.7224 -7693.1477 -7693.1477 257.07261 257.07261 24145.848 24145.848 -586.50852 -586.50852 Loop time of 15.476 on 1 procs for 1000 steps with 2000 atoms Performance: 5.583 ns/day, 4.299 hours/ns, 64.616 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.241 | 15.241 | 15.241 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0503 | 0.0503 | 0.0503 | 0.0 | 0.33 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15565 | 0.15565 | 0.15565 | 0.0 | 1.01 Other | | 0.02865 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 472222 ave 472222 max 472222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472222 Ave neighs/atom = 236.111 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.876671413699, Press = -7.76987476577496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7626.7224 -7626.7224 -7693.1477 -7693.1477 257.07261 257.07261 24145.848 24145.848 -586.50852 -586.50852 23000 -7629.2143 -7629.2143 -7693.7873 -7693.7873 249.90433 249.90433 24140.003 24140.003 -371.72298 -371.72298 Loop time of 14.6681 on 1 procs for 1000 steps with 2000 atoms Performance: 5.890 ns/day, 4.074 hours/ns, 68.175 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.442 | 14.442 | 14.442 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050439 | 0.050439 | 0.050439 | 0.0 | 0.34 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.14683 | 0.14683 | 0.14683 | 0.0 | 1.00 Other | | 0.02872 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6102 ave 6102 max 6102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469936 ave 469936 max 469936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469936 Ave neighs/atom = 234.968 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.891631688312, Press = 2.40639877512119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7629.2143 -7629.2143 -7693.7873 -7693.7873 249.90433 249.90433 24140.003 24140.003 -371.72298 -371.72298 24000 -7628.4622 -7628.4622 -7694.0746 -7694.0746 253.92686 253.92686 24120.555 24120.555 959.55549 959.55549 Loop time of 23.0841 on 1 procs for 1000 steps with 2000 atoms Performance: 3.743 ns/day, 6.412 hours/ns, 43.320 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.74 | 22.74 | 22.74 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077965 | 0.077965 | 0.077965 | 0.0 | 0.34 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.22816 | 0.22816 | 0.22816 | 0.0 | 0.99 Other | | 0.03802 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6104 ave 6104 max 6104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470168 ave 470168 max 470168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470168 Ave neighs/atom = 235.084 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.001520202463, Press = -4.61259062164772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7628.4622 -7628.4622 -7694.0746 -7694.0746 253.92686 253.92686 24120.555 24120.555 959.55549 959.55549 25000 -7624.7517 -7624.7517 -7692.9546 -7692.9546 263.9524 263.9524 24157.854 24157.854 -1279.2811 -1279.2811 Loop time of 16.1366 on 1 procs for 1000 steps with 2000 atoms Performance: 5.354 ns/day, 4.482 hours/ns, 61.971 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.914 | 15.914 | 15.914 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068044 | 0.068044 | 0.068044 | 0.0 | 0.42 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.13867 | 0.13867 | 0.13867 | 0.0 | 0.86 Other | | 0.01575 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6088 ave 6088 max 6088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471650 ave 471650 max 471650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471650 Ave neighs/atom = 235.825 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.086852453005, Press = -1.19058647026333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7624.7517 -7624.7517 -7692.9546 -7692.9546 263.9524 263.9524 24157.854 24157.854 -1279.2811 -1279.2811 26000 -7629.4517 -7629.4517 -7694.8029 -7694.8029 252.91587 252.91587 24099.795 24099.795 2285.4579 2285.4579 Loop time of 14.3204 on 1 procs for 1000 steps with 2000 atoms Performance: 6.033 ns/day, 3.978 hours/ns, 69.830 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.103 | 14.103 | 14.103 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050707 | 0.050707 | 0.050707 | 0.0 | 0.35 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.12121 | 0.12121 | 0.12121 | 0.0 | 0.85 Other | | 0.04499 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6135 ave 6135 max 6135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468982 ave 468982 max 468982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468982 Ave neighs/atom = 234.491 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.157362586959, Press = -3.63053193978374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7629.4517 -7629.4517 -7694.8029 -7694.8029 252.91587 252.91587 24099.795 24099.795 2285.4579 2285.4579 27000 -7628.9238 -7628.9238 -7694.7697 -7694.7697 254.83052 254.83052 24164.453 24164.453 -2017.4172 -2017.4172 Loop time of 15.3191 on 1 procs for 1000 steps with 2000 atoms Performance: 5.640 ns/day, 4.255 hours/ns, 65.278 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.065 | 15.065 | 15.065 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062884 | 0.062884 | 0.062884 | 0.0 | 0.41 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.17507 | 0.17507 | 0.17507 | 0.0 | 1.14 Other | | 0.01564 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6070 ave 6070 max 6070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 472188 ave 472188 max 472188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472188 Ave neighs/atom = 236.094 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.148606016971, Press = -1.9107509669967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7628.9238 -7628.9238 -7694.7697 -7694.7697 254.83052 254.83052 24164.453 24164.453 -2017.4172 -2017.4172 28000 -7625.3021 -7625.3021 -7690.6453 -7690.6453 252.88476 252.88476 24116.244 24116.244 1755.0589 1755.0589 Loop time of 14.3172 on 1 procs for 1000 steps with 2000 atoms Performance: 6.035 ns/day, 3.977 hours/ns, 69.846 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.057 | 14.057 | 14.057 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062714 | 0.062714 | 0.062714 | 0.0 | 0.44 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.1819 | 0.1819 | 0.1819 | 0.0 | 1.27 Other | | 0.01572 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6074 ave 6074 max 6074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468036 ave 468036 max 468036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468036 Ave neighs/atom = 234.018 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.223609479308, Press = -1.74546107178724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7625.3021 -7625.3021 -7690.6453 -7690.6453 252.88476 252.88476 24116.244 24116.244 1755.0589 1755.0589 29000 -7627.8059 -7627.8059 -7693.7108 -7693.7108 255.05874 255.05874 24141.299 24141.299 -349.06321 -349.06321 Loop time of 18.3954 on 1 procs for 1000 steps with 2000 atoms Performance: 4.697 ns/day, 5.110 hours/ns, 54.361 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.129 | 18.129 | 18.129 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064696 | 0.064696 | 0.064696 | 0.0 | 0.35 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.18561 | 0.18561 | 0.18561 | 0.0 | 1.01 Other | | 0.01602 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471016 ave 471016 max 471016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471016 Ave neighs/atom = 235.508 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.257305924613, Press = -3.24163719226119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7627.8059 -7627.8059 -7693.7108 -7693.7108 255.05874 255.05874 24141.299 24141.299 -349.06321 -349.06321 30000 -7629.3579 -7629.3579 -7694.6273 -7694.6273 252.59944 252.59944 24144.509 24144.509 -720.68071 -720.68071 Loop time of 16.621 on 1 procs for 1000 steps with 2000 atoms Performance: 5.198 ns/day, 4.617 hours/ns, 60.165 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.32 | 16.32 | 16.32 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11145 | 0.11145 | 0.11145 | 0.0 | 0.67 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1735 | 0.1735 | 0.1735 | 0.0 | 1.04 Other | | 0.01583 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469330 ave 469330 max 469330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469330 Ave neighs/atom = 234.665 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.256707138424, Press = -1.48218614838831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7629.3579 -7629.3579 -7694.6273 -7694.6273 252.59944 252.59944 24144.509 24144.509 -720.68071 -720.68071 31000 -7626.5016 -7626.5016 -7692.4251 -7692.4251 255.13097 255.13097 24123.336 24123.336 1098.0498 1098.0498 Loop time of 21.6433 on 1 procs for 1000 steps with 2000 atoms Performance: 3.992 ns/day, 6.012 hours/ns, 46.204 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.273 | 21.273 | 21.273 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11928 | 0.11928 | 0.11928 | 0.0 | 0.55 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.21313 | 0.21313 | 0.21313 | 0.0 | 0.98 Other | | 0.03812 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469232 ave 469232 max 469232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469232 Ave neighs/atom = 234.616 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.258636968952, Press = -2.91196452294179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7626.5016 -7626.5016 -7692.4251 -7692.4251 255.13097 255.13097 24123.336 24123.336 1098.0498 1098.0498 32000 -7628.0672 -7628.0672 -7692.5805 -7692.5805 249.67318 249.67318 24161.481 24161.481 -1561.3605 -1561.3605 Loop time of 17.9726 on 1 procs for 1000 steps with 2000 atoms Performance: 4.807 ns/day, 4.992 hours/ns, 55.640 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.656 | 17.656 | 17.656 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069082 | 0.069082 | 0.069082 | 0.0 | 0.38 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19574 | 0.19574 | 0.19574 | 0.0 | 1.09 Other | | 0.05151 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6134 ave 6134 max 6134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470018 ave 470018 max 470018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470018 Ave neighs/atom = 235.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.237291194114, Press = -0.911185852160513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7628.0672 -7628.0672 -7692.5805 -7692.5805 249.67318 249.67318 24161.481 24161.481 -1561.3605 -1561.3605 33000 -7628.1448 -7628.1448 -7693.3187 -7693.3187 252.22965 252.22965 24099.142 24099.142 2659.0181 2659.0181 Loop time of 15.1687 on 1 procs for 1000 steps with 2000 atoms Performance: 5.696 ns/day, 4.214 hours/ns, 65.925 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.931 | 14.931 | 14.931 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063427 | 0.063427 | 0.063427 | 0.0 | 0.42 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.15858 | 0.15858 | 0.15858 | 0.0 | 1.05 Other | | 0.0158 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6070 ave 6070 max 6070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467912 ave 467912 max 467912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467912 Ave neighs/atom = 233.956 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.159729660706, Press = -3.11407042256175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7628.1448 -7628.1448 -7693.3187 -7693.3187 252.22965 252.22965 24099.142 24099.142 2659.0181 2659.0181 34000 -7628.223 -7628.223 -7693.2299 -7693.2299 251.5833 251.5833 24171.605 24171.605 -2396.4181 -2396.4181 Loop time of 15.945 on 1 procs for 1000 steps with 2000 atoms Performance: 5.419 ns/day, 4.429 hours/ns, 62.716 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.711 | 15.711 | 15.711 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051646 | 0.051646 | 0.051646 | 0.0 | 0.32 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.16643 | 0.16643 | 0.16643 | 0.0 | 1.04 Other | | 0.01602 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6124 ave 6124 max 6124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471476 ave 471476 max 471476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471476 Ave neighs/atom = 235.738 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.13895653778, Press = -1.35439593267204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7628.223 -7628.223 -7693.2299 -7693.2299 251.5833 251.5833 24171.605 24171.605 -2396.4181 -2396.4181 35000 -7627.9437 -7627.9437 -7694.9318 -7694.9318 259.25092 259.25092 24114.09 24114.09 1374.7194 1374.7194 Loop time of 16.8631 on 1 procs for 1000 steps with 2000 atoms Performance: 5.124 ns/day, 4.684 hours/ns, 59.301 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.59 | 16.59 | 16.59 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050799 | 0.050799 | 0.050799 | 0.0 | 0.30 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.17152 | 0.17152 | 0.17152 | 0.0 | 1.02 Other | | 0.05088 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6065 ave 6065 max 6065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467750 ave 467750 max 467750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467750 Ave neighs/atom = 233.875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.065691173119, Press = -1.77492723061833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7627.9437 -7627.9437 -7694.9318 -7694.9318 259.25092 259.25092 24114.09 24114.09 1374.7194 1374.7194 36000 -7627.5875 -7627.5875 -7693.7909 -7693.7909 256.21412 256.21412 24147.881 24147.881 -899.92704 -899.92704 Loop time of 15.4042 on 1 procs for 1000 steps with 2000 atoms Performance: 5.609 ns/day, 4.279 hours/ns, 64.917 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.215 | 15.215 | 15.215 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050306 | 0.050306 | 0.050306 | 0.0 | 0.33 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12263 | 0.12263 | 0.12263 | 0.0 | 0.80 Other | | 0.0166 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6102 ave 6102 max 6102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471420 ave 471420 max 471420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471420 Ave neighs/atom = 235.71 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.023081782808, Press = -2.02448983962845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7627.5875 -7627.5875 -7693.7909 -7693.7909 256.21412 256.21412 24147.881 24147.881 -899.92704 -899.92704 37000 -7630.2953 -7630.2953 -7692.9138 -7692.9138 242.34006 242.34006 24119.56 24119.56 1166.1031 1166.1031 Loop time of 15.2226 on 1 procs for 1000 steps with 2000 atoms Performance: 5.676 ns/day, 4.228 hours/ns, 65.692 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.998 | 14.998 | 14.998 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053173 | 0.053173 | 0.053173 | 0.0 | 0.35 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.15511 | 0.15511 | 0.15511 | 0.0 | 1.02 Other | | 0.01577 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6096 ave 6096 max 6096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470050 ave 470050 max 470050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470050 Ave neighs/atom = 235.025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.956992649553, Press = -1.66133408313491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7630.2953 -7630.2953 -7692.9138 -7692.9138 242.34006 242.34006 24119.56 24119.56 1166.1031 1166.1031 38000 -7628.732 -7628.732 -7694.3604 -7694.3604 253.98871 253.98871 24162.947 24162.947 -2035.3994 -2035.3994 Loop time of 13.9677 on 1 procs for 1000 steps with 2000 atoms Performance: 6.186 ns/day, 3.880 hours/ns, 71.594 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.777 | 13.777 | 13.777 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051593 | 0.051593 | 0.051593 | 0.0 | 0.37 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.12339 | 0.12339 | 0.12339 | 0.0 | 0.88 Other | | 0.01597 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6161 ave 6161 max 6161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470688 ave 470688 max 470688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470688 Ave neighs/atom = 235.344 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.952382926231, Press = -1.96118365391401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7628.732 -7628.732 -7694.3604 -7694.3604 253.98871 253.98871 24162.947 24162.947 -2035.3994 -2035.3994 39000 -7629.9805 -7629.9805 -7694.0344 -7694.0344 247.89535 247.89535 24095.735 24095.735 2706.4088 2706.4088 Loop time of 15.3501 on 1 procs for 1000 steps with 2000 atoms Performance: 5.629 ns/day, 4.264 hours/ns, 65.146 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.138 | 15.138 | 15.138 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05422 | 0.05422 | 0.05422 | 0.0 | 0.35 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.1409 | 0.1409 | 0.1409 | 0.0 | 0.92 Other | | 0.0166 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6090 ave 6090 max 6090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469146 ave 469146 max 469146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469146 Ave neighs/atom = 234.573 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.911468582809, Press = -0.804132006896554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7629.9805 -7629.9805 -7694.0344 -7694.0344 247.89535 247.89535 24095.735 24095.735 2706.4088 2706.4088 40000 -7625.6906 -7625.6906 -7692.481 -7692.481 258.48571 258.48571 24153.744 24153.744 -980.81852 -980.81852 Loop time of 15.1254 on 1 procs for 1000 steps with 2000 atoms Performance: 5.712 ns/day, 4.202 hours/ns, 66.114 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.833 | 14.833 | 14.833 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11274 | 0.11274 | 0.11274 | 0.0 | 0.75 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.16334 | 0.16334 | 0.16334 | 0.0 | 1.08 Other | | 0.01622 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6135 ave 6135 max 6135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 472034 ave 472034 max 472034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472034 Ave neighs/atom = 236.017 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.968258771145, Press = -2.4213522081435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7625.6906 -7625.6906 -7692.481 -7692.481 258.48571 258.48571 24153.744 24153.744 -980.81852 -980.81852 41000 -7629.2499 -7629.2499 -7694.0829 -7694.0829 250.91038 250.91038 24129.197 24129.197 364.89771 364.89771 Loop time of 13.2578 on 1 procs for 1000 steps with 2000 atoms Performance: 6.517 ns/day, 3.683 hours/ns, 75.427 timesteps/s 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.044 | 13.044 | 13.044 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054296 | 0.054296 | 0.054296 | 0.0 | 0.41 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.14325 | 0.14325 | 0.14325 | 0.0 | 1.08 Other | | 0.01611 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6074 ave 6074 max 6074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469038 ave 469038 max 469038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469038 Ave neighs/atom = 234.519 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.012621443954, Press = -1.31844256029801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7629.2499 -7629.2499 -7694.0829 -7694.0829 250.91038 250.91038 24129.197 24129.197 364.89771 364.89771 42000 -7626.34 -7626.34 -7692.348 -7692.348 255.45785 255.45785 24143.316 24143.316 -316.34969 -316.34969 Loop time of 15.1322 on 1 procs for 1000 steps with 2000 atoms Performance: 5.710 ns/day, 4.203 hours/ns, 66.084 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.908 | 14.908 | 14.908 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063076 | 0.063076 | 0.063076 | 0.0 | 0.42 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.14538 | 0.14538 | 0.14538 | 0.0 | 0.96 Other | | 0.01566 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6046 ave 6046 max 6046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470792 ave 470792 max 470792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470792 Ave neighs/atom = 235.396 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.035860297446, Press = -1.86300144879519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7626.34 -7626.34 -7692.348 -7692.348 255.45785 255.45785 24143.316 24143.316 -316.34969 -316.34969 43000 -7629.834 -7629.834 -7694.2258 -7694.2258 249.20268 249.20268 24129.646 24129.646 316.11823 316.11823 Loop time of 13.5124 on 1 procs for 1000 steps with 2000 atoms Performance: 6.394 ns/day, 3.753 hours/ns, 74.006 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.298 | 13.298 | 13.298 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062973 | 0.062973 | 0.062973 | 0.0 | 0.47 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.13592 | 0.13592 | 0.13592 | 0.0 | 1.01 Other | | 0.01567 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6068 ave 6068 max 6068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469722 ave 469722 max 469722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469722 Ave neighs/atom = 234.861 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.061686399904, Press = -1.09055608579558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7629.834 -7629.834 -7694.2258 -7694.2258 249.20268 249.20268 24129.646 24129.646 316.11823 316.11823 44000 -7623.667 -7623.667 -7691.0849 -7691.0849 260.91432 260.91432 24145.02 24145.02 -97.673663 -97.673663 Loop time of 14.0798 on 1 procs for 1000 steps with 2000 atoms Performance: 6.136 ns/day, 3.911 hours/ns, 71.024 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.824 | 13.824 | 13.824 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051149 | 0.051149 | 0.051149 | 0.0 | 0.36 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18862 | 0.18862 | 0.18862 | 0.0 | 1.34 Other | | 0.01628 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6152 ave 6152 max 6152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470234 ave 470234 max 470234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470234 Ave neighs/atom = 235.117 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.043294047065, Press = -3.61321763860743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7623.667 -7623.667 -7691.0849 -7691.0849 260.91432 260.91432 24145.02 24145.02 -97.673663 -97.673663 45000 -7627.0911 -7627.0911 -7691.7338 -7691.7338 250.17374 250.17374 24149.89 24149.89 -795.39827 -795.39827 Loop time of 12.9321 on 1 procs for 1000 steps with 2000 atoms Performance: 6.681 ns/day, 3.592 hours/ns, 77.327 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.693 | 12.693 | 12.693 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063904 | 0.063904 | 0.063904 | 0.0 | 0.49 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14678 | 0.14678 | 0.14678 | 0.0 | 1.13 Other | | 0.02854 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6130 ave 6130 max 6130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469224 ave 469224 max 469224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469224 Ave neighs/atom = 234.612 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.142431621986, Press = 0.259906108183507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7627.0911 -7627.0911 -7691.7338 -7691.7338 250.17374 250.17374 24149.89 24149.89 -795.39827 -795.39827 46000 -7628.887 -7628.887 -7693.6518 -7693.6518 250.64638 250.64638 24121.996 24121.996 847.6615 847.6615 Loop time of 17.6579 on 1 procs for 1000 steps with 2000 atoms Performance: 4.893 ns/day, 4.905 hours/ns, 56.632 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.338 | 17.338 | 17.338 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12812 | 0.12812 | 0.12812 | 0.0 | 0.73 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.17468 | 0.17468 | 0.17468 | 0.0 | 0.99 Other | | 0.01674 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6064 ave 6064 max 6064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470152 ave 470152 max 470152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470152 Ave neighs/atom = 235.076 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.139658953961, Press = -2.11901602754398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7628.887 -7628.887 -7693.6518 -7693.6518 250.64638 250.64638 24121.996 24121.996 847.6615 847.6615 47000 -7626.0427 -7626.0427 -7692.4452 -7692.4452 256.98473 256.98473 24155.097 24155.097 -1220.1669 -1220.1669 Loop time of 14.4169 on 1 procs for 1000 steps with 2000 atoms Performance: 5.993 ns/day, 4.005 hours/ns, 69.363 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.198 | 14.198 | 14.198 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079876 | 0.079876 | 0.079876 | 0.0 | 0.55 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.12264 | 0.12264 | 0.12264 | 0.0 | 0.85 Other | | 0.01607 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6134 ave 6134 max 6134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471586 ave 471586 max 471586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471586 Ave neighs/atom = 235.793 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.148271757058, Press = -1.2166163380513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7626.0427 -7626.0427 -7692.4452 -7692.4452 256.98473 256.98473 24155.097 24155.097 -1220.1669 -1220.1669 48000 -7628.0894 -7628.0894 -7692.9534 -7692.9534 251.03016 251.03016 24110.017 24110.017 1813.2136 1813.2136 Loop time of 16.4664 on 1 procs for 1000 steps with 2000 atoms Performance: 5.247 ns/day, 4.574 hours/ns, 60.730 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.257 | 16.257 | 16.257 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051749 | 0.051749 | 0.051749 | 0.0 | 0.31 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.14135 | 0.14135 | 0.14135 | 0.0 | 0.86 Other | | 0.01647 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6132 ave 6132 max 6132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469604 ave 469604 max 469604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469604 Ave neighs/atom = 234.802 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.115063402011, Press = -1.35711146980284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7628.0894 -7628.0894 -7692.9534 -7692.9534 251.03016 251.03016 24110.017 24110.017 1813.2136 1813.2136 49000 -7629.287 -7629.287 -7694.0862 -7694.0862 250.77956 250.77956 24188.714 24188.714 -3710.6156 -3710.6156 Loop time of 13.2518 on 1 procs for 1000 steps with 2000 atoms Performance: 6.520 ns/day, 3.681 hours/ns, 75.461 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.058 | 13.058 | 13.058 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052226 | 0.052226 | 0.052226 | 0.0 | 0.39 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12526 | 0.12526 | 0.12526 | 0.0 | 0.95 Other | | 0.01609 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471148 ave 471148 max 471148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471148 Ave neighs/atom = 235.574 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.120756852542, Press = -1.91167864348711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -7629.287 -7629.287 -7694.0862 -7694.0862 250.77956 250.77956 24188.714 24188.714 -3710.6156 -3710.6156 50000 -7626.7959 -7626.7959 -7693.7912 -7693.7912 259.27867 259.27867 24096.305 24096.305 2695.396 2695.396 Loop time of 15.9765 on 1 procs for 1000 steps with 2000 atoms Performance: 5.408 ns/day, 4.438 hours/ns, 62.592 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.758 | 15.758 | 15.758 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06471 | 0.06471 | 0.06471 | 0.0 | 0.41 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.13694 | 0.13694 | 0.13694 | 0.0 | 0.86 Other | | 0.01639 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6044 ave 6044 max 6044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467562 ave 467562 max 467562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467562 Ave neighs/atom = 233.781 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 24135.1903834173 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0