# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.452464193105698*${_u_distance} variable latticeconst_converted equal 3.452464193105698*1 lattice fcc ${latticeconst_converted} lattice fcc 3.4524641931057 Lattice spacing in x,y,z = 3.45246 3.45246 3.45246 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (34.5246 34.5246 34.5246) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000498056 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005 pair_coeff * * Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 41151.6780380483 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 41151.6780380483/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 41151.6780380483/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 41151.6780380483/(1*1*${_u_distance}) variable V0_metal equal 41151.6780380483/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 41151.6780380483*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 41151.6780380483 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17843.47 -17843.47 -18005.341 -18005.341 313.15 313.15 41151.678 41151.678 4201.3991 4201.3991 1000 -17657.238 -17657.238 -17823.974 -17823.974 322.5623 322.5623 41558.015 41558.015 4927.1882 4927.1882 Loop time of 53.199 on 1 procs for 1000 steps with 4000 atoms Performance: 1.624 ns/day, 14.777 hours/ns, 18.797 timesteps/s 30.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.428 | 52.428 | 52.428 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20328 | 0.20328 | 0.20328 | 0.0 | 0.38 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.50564 | 0.50564 | 0.50564 | 0.0 | 0.95 Other | | 0.06166 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17657.238 -17657.238 -17823.974 -17823.974 322.5623 322.5623 41558.015 41558.015 4927.1882 4927.1882 2000 -17676.338 -17676.338 -17835.577 -17835.577 308.059 308.059 41557.47 41557.47 1870.2015 1870.2015 Loop time of 53.9291 on 1 procs for 1000 steps with 4000 atoms Performance: 1.602 ns/day, 14.980 hours/ns, 18.543 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.107 | 53.107 | 53.107 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17364 | 0.17364 | 0.17364 | 0.0 | 0.32 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.49614 | 0.49614 | 0.49614 | 0.0 | 0.92 Other | | 0.152 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 802280 ave 802280 max 802280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802280 Ave neighs/atom = 200.57 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17676.338 -17676.338 -17835.577 -17835.577 308.059 308.059 41557.47 41557.47 1870.2015 1870.2015 3000 -17665.473 -17665.473 -17832.666 -17832.666 323.44554 323.44554 41619.274 41619.274 -2055.4656 -2055.4656 Loop time of 53.5743 on 1 procs for 1000 steps with 4000 atoms Performance: 1.613 ns/day, 14.882 hours/ns, 18.666 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.712 | 52.712 | 52.712 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3088 | 0.3088 | 0.3088 | 0.0 | 0.58 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.50144 | 0.50144 | 0.50144 | 0.0 | 0.94 Other | | 0.05183 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801932 ave 801932 max 801932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801932 Ave neighs/atom = 200.483 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17665.473 -17665.473 -17832.666 -17832.666 323.44554 323.44554 41619.274 41619.274 -2055.4656 -2055.4656 4000 -17673.464 -17673.464 -17830.353 -17830.353 303.51242 303.51242 41561.281 41561.281 2477.9264 2477.9264 Loop time of 54.3319 on 1 procs for 1000 steps with 4000 atoms Performance: 1.590 ns/day, 15.092 hours/ns, 18.405 timesteps/s 31.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.466 | 53.466 | 53.466 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14341 | 0.14341 | 0.14341 | 0.0 | 0.26 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.58037 | 0.58037 | 0.58037 | 0.0 | 1.07 Other | | 0.1416 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801486 ave 801486 max 801486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801486 Ave neighs/atom = 200.371 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17673.464 -17673.464 -17830.353 -17830.353 303.51242 303.51242 41561.281 41561.281 2477.9264 2477.9264 5000 -17667.478 -17667.478 -17829.759 -17829.759 313.94439 313.94439 41572.071 41572.071 2149.2566 2149.2566 Loop time of 53.9087 on 1 procs for 1000 steps with 4000 atoms Performance: 1.603 ns/day, 14.975 hours/ns, 18.550 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.093 | 53.093 | 53.093 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24322 | 0.24322 | 0.24322 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.53105 | 0.53105 | 0.53105 | 0.0 | 0.99 Other | | 0.04181 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 802122 ave 802122 max 802122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802122 Ave neighs/atom = 200.53 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 318.115242240254, Press = -372.262778172095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17667.478 -17667.478 -17829.759 -17829.759 313.94439 313.94439 41572.071 41572.071 2149.2566 2149.2566 6000 -17672.177 -17672.177 -17833.295 -17833.295 311.69344 311.69344 41572.815 41572.815 1113.4796 1113.4796 Loop time of 54.3955 on 1 procs for 1000 steps with 4000 atoms Performance: 1.588 ns/day, 15.110 hours/ns, 18.384 timesteps/s 31.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.696 | 53.696 | 53.696 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21275 | 0.21275 | 0.21275 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42541 | 0.42541 | 0.42541 | 0.0 | 0.78 Other | | 0.06162 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801876 ave 801876 max 801876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801876 Ave neighs/atom = 200.469 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.873165374839, Press = -17.1679027692379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17672.177 -17672.177 -17833.295 -17833.295 311.69344 311.69344 41572.815 41572.815 1113.4796 1113.4796 7000 -17668.373 -17668.373 -17829.211 -17829.211 311.152 311.152 41600.292 41600.292 -237.61288 -237.61288 Loop time of 52.3359 on 1 procs for 1000 steps with 4000 atoms Performance: 1.651 ns/day, 14.538 hours/ns, 19.107 timesteps/s 32.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.633 | 51.633 | 51.633 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13308 | 0.13308 | 0.13308 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.54814 | 0.54814 | 0.54814 | 0.0 | 1.05 Other | | 0.02159 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801802 ave 801802 max 801802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801802 Ave neighs/atom = 200.451 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.289288812399, Press = -45.7514257796272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17668.373 -17668.373 -17829.211 -17829.211 311.152 311.152 41600.292 41600.292 -237.61288 -237.61288 8000 -17666.615 -17666.615 -17830.538 -17830.538 317.11959 317.11959 41619.868 41619.868 -1994.1219 -1994.1219 Loop time of 54.2549 on 1 procs for 1000 steps with 4000 atoms Performance: 1.592 ns/day, 15.071 hours/ns, 18.432 timesteps/s 31.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.432 | 53.432 | 53.432 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14338 | 0.14338 | 0.14338 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.53705 | 0.53705 | 0.53705 | 0.0 | 0.99 Other | | 0.142 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801632 ave 801632 max 801632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801632 Ave neighs/atom = 200.408 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.150350621615, Press = -17.5229807725716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17666.615 -17666.615 -17830.538 -17830.538 317.11959 317.11959 41619.868 41619.868 -1994.1219 -1994.1219 9000 -17669.198 -17669.198 -17829.992 -17829.992 311.06589 311.06589 41589.577 41589.577 736.33988 736.33988 Loop time of 54.4958 on 1 procs for 1000 steps with 4000 atoms Performance: 1.585 ns/day, 15.138 hours/ns, 18.350 timesteps/s 30.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.524 | 53.524 | 53.524 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14369 | 0.14369 | 0.14369 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.7565 | 0.7565 | 0.7565 | 0.0 | 1.39 Other | | 0.07176 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801608 ave 801608 max 801608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801608 Ave neighs/atom = 200.402 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.721932786331, Press = -4.23830680028195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17669.198 -17669.198 -17829.992 -17829.992 311.06589 311.06589 41589.577 41589.577 736.33988 736.33988 10000 -17668.627 -17668.627 -17832.808 -17832.808 317.61807 317.61807 41580.163 41580.163 690.19731 690.19731 Loop time of 53.8533 on 1 procs for 1000 steps with 4000 atoms Performance: 1.604 ns/day, 14.959 hours/ns, 18.569 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.122 | 53.122 | 53.122 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20394 | 0.20394 | 0.20394 | 0.0 | 0.38 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.46586 | 0.46586 | 0.46586 | 0.0 | 0.87 Other | | 0.06185 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801822 ave 801822 max 801822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801822 Ave neighs/atom = 200.456 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.584687491956, Press = -3.03646367817678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17668.627 -17668.627 -17832.808 -17832.808 317.61807 317.61807 41580.163 41580.163 690.19731 690.19731 11000 -17670.356 -17670.356 -17834.249 -17834.249 317.063 317.063 41553.422 41553.422 2897.6023 2897.6023 Loop time of 53.7585 on 1 procs for 1000 steps with 4000 atoms Performance: 1.607 ns/day, 14.933 hours/ns, 18.602 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.011 | 53.011 | 53.011 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32118 | 0.32118 | 0.32118 | 0.0 | 0.60 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36472 | 0.36472 | 0.36472 | 0.0 | 0.68 Other | | 0.06151 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801856 ave 801856 max 801856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801856 Ave neighs/atom = 200.464 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.602025316962, Press = -19.4793899795951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17670.356 -17670.356 -17834.249 -17834.249 317.063 317.063 41553.422 41553.422 2897.6023 2897.6023 12000 -17664.589 -17664.589 -17828.787 -17828.787 317.65258 317.65258 41624.589 41624.589 -1938.0549 -1938.0549 Loop time of 52.3821 on 1 procs for 1000 steps with 4000 atoms Performance: 1.649 ns/day, 14.551 hours/ns, 19.091 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.705 | 51.705 | 51.705 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1934 | 0.1934 | 0.1934 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44164 | 0.44164 | 0.44164 | 0.0 | 0.84 Other | | 0.04165 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801972 ave 801972 max 801972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801972 Ave neighs/atom = 200.493 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.619954719577, Press = -5.48778991991105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17664.589 -17664.589 -17828.787 -17828.787 317.65258 317.65258 41624.589 41624.589 -1938.0549 -1938.0549 13000 -17671.87 -17671.87 -17832.454 -17832.454 310.66 310.66 41588.925 41588.925 106.92541 106.92541 Loop time of 52.8418 on 1 procs for 1000 steps with 4000 atoms Performance: 1.635 ns/day, 14.678 hours/ns, 18.924 timesteps/s 31.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.167 | 52.167 | 52.167 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17332 | 0.17332 | 0.17332 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43928 | 0.43928 | 0.43928 | 0.0 | 0.83 Other | | 0.06213 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801502 ave 801502 max 801502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801502 Ave neighs/atom = 200.375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.588180090405, Press = 1.68359289695678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17671.87 -17671.87 -17832.454 -17832.454 310.66 310.66 41588.925 41588.925 106.92541 106.92541 14000 -17667.819 -17667.819 -17832.029 -17832.029 317.67502 317.67502 41611.465 41611.465 -1324.9016 -1324.9016 Loop time of 52.4798 on 1 procs for 1000 steps with 4000 atoms Performance: 1.646 ns/day, 14.578 hours/ns, 19.055 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.781 | 51.781 | 51.781 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21376 | 0.21376 | 0.21376 | 0.0 | 0.41 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.42352 | 0.42352 | 0.42352 | 0.0 | 0.81 Other | | 0.06184 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801702 ave 801702 max 801702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801702 Ave neighs/atom = 200.425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.467439294841, Press = 5.59130027501609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17667.819 -17667.819 -17832.029 -17832.029 317.67502 317.67502 41611.465 41611.465 -1324.9016 -1324.9016 15000 -17672.291 -17672.291 -17831.318 -17831.318 307.64986 307.64986 41576.278 41576.278 1626.5362 1626.5362 Loop time of 52.1876 on 1 procs for 1000 steps with 4000 atoms Performance: 1.656 ns/day, 14.497 hours/ns, 19.162 timesteps/s 32.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.418 | 51.418 | 51.418 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14328 | 0.14328 | 0.14328 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.58461 | 0.58461 | 0.58461 | 0.0 | 1.12 Other | | 0.04153 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801678 ave 801678 max 801678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801678 Ave neighs/atom = 200.419 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.34413190477, Press = -0.367675948057171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17672.291 -17672.291 -17831.318 -17831.318 307.64986 307.64986 41576.278 41576.278 1626.5362 1626.5362 16000 -17668.076 -17668.076 -17828.824 -17828.824 310.97722 310.97722 41593.392 41593.392 696.7501 696.7501 Loop time of 51.8773 on 1 procs for 1000 steps with 4000 atoms Performance: 1.665 ns/day, 14.410 hours/ns, 19.276 timesteps/s 32.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.126 | 51.126 | 51.126 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18381 | 0.18381 | 0.18381 | 0.0 | 0.35 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.5057 | 0.5057 | 0.5057 | 0.0 | 0.97 Other | | 0.06181 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801790 ave 801790 max 801790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801790 Ave neighs/atom = 200.447 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.369696366687, Press = -0.415156289919421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17668.076 -17668.076 -17828.824 -17828.824 310.97722 310.97722 41593.392 41593.392 696.7501 696.7501 17000 -17675.08 -17675.08 -17834.161 -17834.161 307.75317 307.75317 41580.847 41580.847 455.84737 455.84737 Loop time of 50.9972 on 1 procs for 1000 steps with 4000 atoms Performance: 1.694 ns/day, 14.166 hours/ns, 19.609 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.295 | 50.295 | 50.295 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17394 | 0.17394 | 0.17394 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46581 | 0.46581 | 0.46581 | 0.0 | 0.91 Other | | 0.06192 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801932 ave 801932 max 801932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801932 Ave neighs/atom = 200.483 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.338705261608, Press = -2.60073136848881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17675.08 -17675.08 -17834.161 -17834.161 307.75317 307.75317 41580.847 41580.847 455.84737 455.84737 18000 -17670.508 -17670.508 -17830.981 -17830.981 310.44646 310.44646 41553.791 41553.791 3662.3094 3662.3094 Loop time of 50.7964 on 1 procs for 1000 steps with 4000 atoms Performance: 1.701 ns/day, 14.110 hours/ns, 19.686 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.114 | 50.114 | 50.114 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17369 | 0.17369 | 0.17369 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4666 | 0.4666 | 0.4666 | 0.0 | 0.92 Other | | 0.04178 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801670 ave 801670 max 801670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801670 Ave neighs/atom = 200.417 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.388075851345, Press = 3.74835356593078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17670.508 -17670.508 -17830.981 -17830.981 310.44646 310.44646 41553.791 41553.791 3662.3094 3662.3094 19000 -17664.464 -17664.464 -17828.658 -17828.658 317.64528 317.64528 41574.686 41574.686 2415.3595 2415.3595 Loop time of 50.8896 on 1 procs for 1000 steps with 4000 atoms Performance: 1.698 ns/day, 14.136 hours/ns, 19.650 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.25 | 50.25 | 50.25 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25353 | 0.25353 | 0.25353 | 0.0 | 0.50 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36489 | 0.36489 | 0.36489 | 0.0 | 0.72 Other | | 0.02146 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 802248 ave 802248 max 802248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802248 Ave neighs/atom = 200.562 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.421007284312, Press = 0.352880441593795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17664.464 -17664.464 -17828.658 -17828.658 317.64528 317.64528 41574.686 41574.686 2415.3595 2415.3595 20000 -17673.239 -17673.239 -17832.059 -17832.059 307.24827 307.24827 41586.844 41586.844 440.23016 440.23016 Loop time of 50.7345 on 1 procs for 1000 steps with 4000 atoms Performance: 1.703 ns/day, 14.093 hours/ns, 19.710 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.073 | 50.073 | 50.073 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23397 | 0.23397 | 0.23397 | 0.0 | 0.46 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.36546 | 0.36546 | 0.36546 | 0.0 | 0.72 Other | | 0.06161 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801854 ave 801854 max 801854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801854 Ave neighs/atom = 200.464 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.471381402864, Press = 0.212792950908534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17673.239 -17673.239 -17832.059 -17832.059 307.24827 307.24827 41586.844 41586.844 440.23016 440.23016 21000 -17666.844 -17666.844 -17832.606 -17832.606 320.67604 320.67604 41633.622 41633.622 -3515.6723 -3515.6723 Loop time of 47.5691 on 1 procs for 1000 steps with 4000 atoms Performance: 1.816 ns/day, 13.214 hours/ns, 21.022 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.846 | 46.846 | 46.846 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073716 | 0.073716 | 0.073716 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.56732 | 0.56732 | 0.56732 | 0.0 | 1.19 Other | | 0.08187 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801800 ave 801800 max 801800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801800 Ave neighs/atom = 200.45 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.512322193753, Press = -4.88550822263164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17666.844 -17666.844 -17832.606 -17832.606 320.67604 320.67604 41633.622 41633.622 -3515.6723 -3515.6723 22000 -17672.006 -17672.006 -17831.213 -17831.213 307.99769 307.99769 41625.512 41625.512 -2639.9672 -2639.9672 Loop time of 47.8997 on 1 procs for 1000 steps with 4000 atoms Performance: 1.804 ns/day, 13.305 hours/ns, 20.877 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.127 | 47.127 | 47.127 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2334 | 0.2334 | 0.2334 | 0.0 | 0.49 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47745 | 0.47745 | 0.47745 | 0.0 | 1.00 Other | | 0.06176 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801332 ave 801332 max 801332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801332 Ave neighs/atom = 200.333 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.618541177006, Press = -2.77638091397663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17672.006 -17672.006 -17831.213 -17831.213 307.99769 307.99769 41625.512 41625.512 -2639.9672 -2639.9672 23000 -17665.303 -17665.303 -17827.674 -17827.674 314.11823 314.11823 41662.109 41662.109 -4646.0473 -4646.0473 Loop time of 45.2994 on 1 procs for 1000 steps with 4000 atoms Performance: 1.907 ns/day, 12.583 hours/ns, 22.075 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.686 | 44.686 | 44.686 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13979 | 0.13979 | 0.13979 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43237 | 0.43237 | 0.43237 | 0.0 | 0.95 Other | | 0.04163 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801418 ave 801418 max 801418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801418 Ave neighs/atom = 200.355 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.62896290303, Press = -0.345093537855686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17665.303 -17665.303 -17827.674 -17827.674 314.11823 314.11823 41662.109 41662.109 -4646.0473 -4646.0473 24000 -17672.446 -17672.446 -17833.446 -17833.446 311.46616 311.46616 41625.512 41625.512 -3092.1848 -3092.1848 Loop time of 46.1699 on 1 procs for 1000 steps with 4000 atoms Performance: 1.871 ns/day, 12.825 hours/ns, 21.659 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.368 | 45.368 | 45.368 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15357 | 0.15357 | 0.15357 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.56586 | 0.56586 | 0.56586 | 0.0 | 1.23 Other | | 0.08196 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801228 ave 801228 max 801228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801228 Ave neighs/atom = 200.307 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.692690720154, Press = -1.59447391455552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17672.446 -17672.446 -17833.446 -17833.446 311.46616 311.46616 41625.512 41625.512 -3092.1848 -3092.1848 25000 -17668.655 -17668.655 -17832.573 -17832.573 317.11112 317.11112 41583.393 41583.393 565.04238 565.04238 Loop time of 45.4653 on 1 procs for 1000 steps with 4000 atoms Performance: 1.900 ns/day, 12.629 hours/ns, 21.995 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.784 | 44.784 | 44.784 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22358 | 0.22358 | 0.22358 | 0.0 | 0.49 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41571 | 0.41571 | 0.41571 | 0.0 | 0.91 Other | | 0.04184 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801534 ave 801534 max 801534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801534 Ave neighs/atom = 200.383 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.697824886975, Press = 2.24504202558503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17668.655 -17668.655 -17832.573 -17832.573 317.11112 317.11112 41583.393 41583.393 565.04238 565.04238 26000 -17671.738 -17671.738 -17835.032 -17835.032 315.90368 315.90368 41569.658 41569.658 1138.8682 1138.8682 Loop time of 46.0721 on 1 procs for 1000 steps with 4000 atoms Performance: 1.875 ns/day, 12.798 hours/ns, 21.705 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.297 | 45.297 | 45.297 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15362 | 0.15362 | 0.15362 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.56001 | 0.56001 | 0.56001 | 0.0 | 1.22 Other | | 0.06178 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801920 ave 801920 max 801920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801920 Ave neighs/atom = 200.48 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.645034175512, Press = -0.0475549949841498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17671.738 -17671.738 -17835.032 -17835.032 315.90368 315.90368 41569.658 41569.658 1138.8682 1138.8682 27000 -17667.278 -17667.278 -17831.226 -17831.226 317.16837 317.16837 41581.527 41581.527 1255.515 1255.515 Loop time of 45.9225 on 1 procs for 1000 steps with 4000 atoms Performance: 1.881 ns/day, 12.756 hours/ns, 21.776 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.35 | 45.35 | 45.35 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13367 | 0.13367 | 0.13367 | 0.0 | 0.29 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.39725 | 0.39725 | 0.39725 | 0.0 | 0.87 Other | | 0.04164 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801790 ave 801790 max 801790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801790 Ave neighs/atom = 200.447 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.573906199327, Press = -0.415470438017463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17667.278 -17667.278 -17831.226 -17831.226 317.16837 317.16837 41581.527 41581.527 1255.515 1255.515 28000 -17672.231 -17672.231 -17833.31 -17833.31 311.61812 311.61812 41590.145 41590.145 -49.36019 -49.36019 Loop time of 46.4753 on 1 procs for 1000 steps with 4000 atoms Performance: 1.859 ns/day, 12.910 hours/ns, 21.517 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.774 | 45.774 | 45.774 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15357 | 0.15357 | 0.15357 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48565 | 0.48565 | 0.48565 | 0.0 | 1.04 Other | | 0.06172 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801856 ave 801856 max 801856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801856 Ave neighs/atom = 200.464 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.571379295937, Press = 0.365336274144712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17672.231 -17672.231 -17833.31 -17833.31 311.61812 311.61812 41590.145 41590.145 -49.36019 -49.36019 29000 -17671.189 -17671.189 -17830.354 -17830.354 307.91468 307.91468 41621.557 41621.557 -2005.3074 -2005.3074 Loop time of 45.2367 on 1 procs for 1000 steps with 4000 atoms Performance: 1.910 ns/day, 12.566 hours/ns, 22.106 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.605 | 44.605 | 44.605 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15593 | 0.15593 | 0.15593 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.45484 | 0.45484 | 0.45484 | 0.0 | 1.01 Other | | 0.02139 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801820 ave 801820 max 801820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801820 Ave neighs/atom = 200.455 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.563656274213, Press = 0.809752193568063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17671.189 -17671.189 -17830.354 -17830.354 307.91468 307.91468 41621.557 41621.557 -2005.3074 -2005.3074 30000 -17669.666 -17669.666 -17831.509 -17831.509 313.09621 313.09621 41557.065 41557.065 2996.2566 2996.2566 Loop time of 45.3452 on 1 procs for 1000 steps with 4000 atoms Performance: 1.905 ns/day, 12.596 hours/ns, 22.053 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.887 | 44.887 | 44.887 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15288 | 0.15288 | 0.15288 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24358 | 0.24358 | 0.24358 | 0.0 | 0.54 Other | | 0.06145 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801550 ave 801550 max 801550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801550 Ave neighs/atom = 200.387 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.530943305028, Press = 1.69742317696073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17669.666 -17669.666 -17831.509 -17831.509 313.09621 313.09621 41557.065 41557.065 2996.2566 2996.2566 31000 -17670.589 -17670.589 -17832.365 -17832.365 312.96587 312.96587 41539.298 41539.298 4125.0259 4125.0259 Loop time of 46.1247 on 1 procs for 1000 steps with 4000 atoms Performance: 1.873 ns/day, 12.812 hours/ns, 21.680 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.583 | 45.583 | 45.583 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13343 | 0.13343 | 0.13343 | 0.0 | 0.29 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.3857 | 0.3857 | 0.3857 | 0.0 | 0.84 Other | | 0.02276 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801932 ave 801932 max 801932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801932 Ave neighs/atom = 200.483 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.512372435006, Press = 0.804279582731639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17670.589 -17670.589 -17832.365 -17832.365 312.96587 312.96587 41539.298 41539.298 4125.0259 4125.0259 32000 -17665.043 -17665.043 -17830.215 -17830.215 319.53584 319.53584 41599.176 41599.176 -426.70208 -426.70208 Loop time of 45.4256 on 1 procs for 1000 steps with 4000 atoms Performance: 1.902 ns/day, 12.618 hours/ns, 22.014 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.826 | 44.826 | 44.826 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1536 | 0.1536 | 0.1536 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38487 | 0.38487 | 0.38487 | 0.0 | 0.85 Other | | 0.06152 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 802054 ave 802054 max 802054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802054 Ave neighs/atom = 200.513 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.557397611069, Press = -3.25795556958826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17665.043 -17665.043 -17830.215 -17830.215 319.53584 319.53584 41599.176 41599.176 -426.70208 -426.70208 33000 -17670.388 -17670.388 -17833.168 -17833.168 314.90904 314.90904 41591.097 41591.097 257.95967 257.95967 Loop time of 45.4604 on 1 procs for 1000 steps with 4000 atoms Performance: 1.901 ns/day, 12.628 hours/ns, 21.997 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.861 | 44.861 | 44.861 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093043 | 0.093043 | 0.093043 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.48508 | 0.48508 | 0.48508 | 0.0 | 1.07 Other | | 0.02161 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801824 ave 801824 max 801824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801824 Ave neighs/atom = 200.456 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.577532386768, Press = -1.39148695151981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17670.388 -17670.388 -17833.168 -17833.168 314.90904 314.90904 41591.097 41591.097 257.95967 257.95967 34000 -17674.915 -17674.915 -17833.595 -17833.595 306.9765 306.9765 41580.517 41580.517 509.84771 509.84771 Loop time of 43.1482 on 1 procs for 1000 steps with 4000 atoms Performance: 2.002 ns/day, 11.986 hours/ns, 23.176 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.468 | 42.468 | 42.468 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12336 | 0.12336 | 0.12336 | 0.0 | 0.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.51512 | 0.51512 | 0.51512 | 0.0 | 1.19 Other | | 0.04168 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801522 ave 801522 max 801522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801522 Ave neighs/atom = 200.381 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.577645582025, Press = -1.26778974817537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17674.915 -17674.915 -17833.595 -17833.595 306.9765 306.9765 41580.517 41580.517 509.84771 509.84771 35000 -17669.781 -17669.781 -17831.613 -17831.613 313.07488 313.07488 41614.449 41614.449 -1758.4881 -1758.4881 Loop time of 43.4897 on 1 procs for 1000 steps with 4000 atoms Performance: 1.987 ns/day, 12.080 hours/ns, 22.994 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.85 | 42.85 | 42.85 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15375 | 0.15375 | 0.15375 | 0.0 | 0.35 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.44402 | 0.44402 | 0.44402 | 0.0 | 1.02 Other | | 0.04189 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801730 ave 801730 max 801730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801730 Ave neighs/atom = 200.433 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.509040443027, Press = -0.285709218953784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17669.781 -17669.781 -17831.613 -17831.613 313.07488 313.07488 41614.449 41614.449 -1758.4881 -1758.4881 36000 -17672.287 -17672.287 -17832.42 -17832.42 309.78909 309.78909 41601.692 41601.692 -993.35771 -993.35771 Loop time of 42.4365 on 1 procs for 1000 steps with 4000 atoms Performance: 2.036 ns/day, 11.788 hours/ns, 23.565 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.768 | 41.768 | 41.768 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15309 | 0.15309 | 0.15309 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44367 | 0.44367 | 0.44367 | 0.0 | 1.05 Other | | 0.07155 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801738 ave 801738 max 801738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801738 Ave neighs/atom = 200.435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.49949674472, Press = 0.942786696179293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17672.287 -17672.287 -17832.42 -17832.42 309.78909 309.78909 41601.692 41601.692 -993.35771 -993.35771 37000 -17666.35 -17666.35 -17831.042 -17831.042 318.60757 318.60757 41573.475 41573.475 1733.8343 1733.8343 Loop time of 38.895 on 1 procs for 1000 steps with 4000 atoms Performance: 2.221 ns/day, 10.804 hours/ns, 25.710 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.391 | 38.391 | 38.391 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13538 | 0.13538 | 0.13538 | 0.0 | 0.35 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.32684 | 0.32684 | 0.32684 | 0.0 | 0.84 Other | | 0.04157 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801642 ave 801642 max 801642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801642 Ave neighs/atom = 200.411 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.56252226352, Press = 0.828354171860547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17666.35 -17666.35 -17831.042 -17831.042 318.60757 318.60757 41573.475 41573.475 1733.8343 1733.8343 38000 -17668.183 -17668.183 -17831.515 -17831.515 315.97739 315.97739 41589.78 41589.78 377.21765 377.21765 Loop time of 41.0079 on 1 procs for 1000 steps with 4000 atoms Performance: 2.107 ns/day, 11.391 hours/ns, 24.386 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.183 | 40.183 | 40.183 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11306 | 0.11306 | 0.11306 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.6501 | 0.6501 | 0.6501 | 0.0 | 1.59 Other | | 0.06177 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801890 ave 801890 max 801890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801890 Ave neighs/atom = 200.472 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.560418171025, Press = 0.297384841429213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17668.183 -17668.183 -17831.515 -17831.515 315.97739 315.97739 41589.78 41589.78 377.21765 377.21765 39000 -17670.794 -17670.794 -17830.718 -17830.718 309.3845 309.3845 41559.112 41559.112 2796.8797 2796.8797 Loop time of 39.6957 on 1 procs for 1000 steps with 4000 atoms Performance: 2.177 ns/day, 11.027 hours/ns, 25.192 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.097 | 39.097 | 39.097 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1028 | 0.1028 | 0.1028 | 0.0 | 0.26 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.41418 | 0.41418 | 0.41418 | 0.0 | 1.04 Other | | 0.08162 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801820 ave 801820 max 801820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801820 Ave neighs/atom = 200.455 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.540245580024, Press = 1.92302225150803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17670.794 -17670.794 -17830.718 -17830.718 309.3845 309.3845 41559.112 41559.112 2796.8797 2796.8797 40000 -17674.211 -17674.211 -17836.098 -17836.098 313.18194 313.18194 41573.621 41573.621 475.30498 475.30498 Loop time of 40.3336 on 1 procs for 1000 steps with 4000 atoms Performance: 2.142 ns/day, 11.204 hours/ns, 24.793 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.612 | 39.612 | 39.612 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13355 | 0.13355 | 0.13355 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.56699 | 0.56699 | 0.56699 | 0.0 | 1.41 Other | | 0.02143 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801968 ave 801968 max 801968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801968 Ave neighs/atom = 200.492 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.521309380935, Press = 0.396493838419753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17674.211 -17674.211 -17836.098 -17836.098 313.18194 313.18194 41573.621 41573.621 475.30498 475.30498 41000 -17669.788 -17669.788 -17831.944 -17831.944 313.70092 313.70092 41602.779 41602.779 -805.34445 -805.34445 Loop time of 40.0956 on 1 procs for 1000 steps with 4000 atoms Performance: 2.155 ns/day, 11.138 hours/ns, 24.940 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.409 | 39.409 | 39.409 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083131 | 0.083131 | 0.083131 | 0.0 | 0.21 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.54121 | 0.54121 | 0.54121 | 0.0 | 1.35 Other | | 0.06178 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801796 ave 801796 max 801796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801796 Ave neighs/atom = 200.449 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.461307058495, Press = -0.196468757787916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17669.788 -17669.788 -17831.944 -17831.944 313.70092 313.70092 41602.779 41602.779 -805.34445 -805.34445 42000 -17668.937 -17668.937 -17828.439 -17828.439 308.56846 308.56846 41595.096 41595.096 487.66351 487.66351 Loop time of 42.9472 on 1 procs for 1000 steps with 4000 atoms Performance: 2.012 ns/day, 11.930 hours/ns, 23.284 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.383 | 42.383 | 42.383 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13333 | 0.13333 | 0.13333 | 0.0 | 0.31 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38941 | 0.38941 | 0.38941 | 0.0 | 0.91 Other | | 0.04173 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801794 ave 801794 max 801794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801794 Ave neighs/atom = 200.448 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.423268191663, Press = 1.31928811709168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17668.937 -17668.937 -17828.439 -17828.439 308.56846 308.56846 41595.096 41595.096 487.66351 487.66351 43000 -17671.112 -17671.112 -17832.696 -17832.696 312.59485 312.59485 41581.969 41581.969 683.23249 683.23249 Loop time of 46.6253 on 1 procs for 1000 steps with 4000 atoms Performance: 1.853 ns/day, 12.951 hours/ns, 21.448 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.014 | 46.014 | 46.014 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15469 | 0.15469 | 0.15469 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41528 | 0.41528 | 0.41528 | 0.0 | 0.89 Other | | 0.04176 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801714 ave 801714 max 801714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801714 Ave neighs/atom = 200.429 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.379452075866, Press = -0.249252465816172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17671.112 -17671.112 -17832.696 -17832.696 312.59485 312.59485 41581.969 41581.969 683.23249 683.23249 44000 -17673.279 -17673.279 -17833.377 -17833.377 309.71975 309.71975 41631.447 41631.447 -3952.7199 -3952.7199 Loop time of 47.3347 on 1 procs for 1000 steps with 4000 atoms Performance: 1.825 ns/day, 13.149 hours/ns, 21.126 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.757 | 46.757 | 46.757 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12406 | 0.12406 | 0.12406 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39145 | 0.39145 | 0.39145 | 0.0 | 0.83 Other | | 0.0617 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801730 ave 801730 max 801730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801730 Ave neighs/atom = 200.433 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.376021431943, Press = 0.50995654866396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17673.279 -17673.279 -17833.377 -17833.377 309.71975 309.71975 41631.447 41631.447 -3952.7199 -3952.7199 45000 -17667.503 -17667.503 -17830.891 -17830.891 316.08632 316.08632 41583.834 41583.834 1029.1013 1029.1013 Loop time of 47.2918 on 1 procs for 1000 steps with 4000 atoms Performance: 1.827 ns/day, 13.137 hours/ns, 21.145 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.377 | 46.377 | 46.377 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17421 | 0.17421 | 0.17421 | 0.0 | 0.37 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.61841 | 0.61841 | 0.61841 | 0.0 | 1.31 Other | | 0.1218 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801416 ave 801416 max 801416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801416 Ave neighs/atom = 200.354 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.408971112986, Press = 1.1182623888257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17667.503 -17667.503 -17830.891 -17830.891 316.08632 316.08632 41583.834 41583.834 1029.1013 1029.1013 46000 -17672.361 -17672.361 -17832.302 -17832.302 309.41537 309.41537 41558 41558 2839.8898 2839.8898 Loop time of 46.5464 on 1 procs for 1000 steps with 4000 atoms Performance: 1.856 ns/day, 12.930 hours/ns, 21.484 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.846 | 45.846 | 45.846 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17354 | 0.17354 | 0.17354 | 0.0 | 0.37 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.46548 | 0.46548 | 0.46548 | 0.0 | 1.00 Other | | 0.06143 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801736 ave 801736 max 801736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801736 Ave neighs/atom = 200.434 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.393092965905, Press = 0.28389347045676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17672.361 -17672.361 -17832.302 -17832.302 309.41537 309.41537 41558 41558 2839.8898 2839.8898 47000 -17668.154 -17668.154 -17831.105 -17831.105 315.23915 315.23915 41599.993 41599.993 -393.38881 -393.38881 Loop time of 45.8045 on 1 procs for 1000 steps with 4000 atoms Performance: 1.886 ns/day, 12.723 hours/ns, 21.832 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.194 | 45.194 | 45.194 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093399 | 0.093399 | 0.093399 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.48547 | 0.48547 | 0.48547 | 0.0 | 1.06 Other | | 0.03162 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801910 ave 801910 max 801910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801910 Ave neighs/atom = 200.477 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.380874890739, Press = -0.379548605058439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17668.154 -17668.154 -17831.105 -17831.105 315.23915 315.23915 41599.993 41599.993 -393.38881 -393.38881 48000 -17674.698 -17674.698 -17834.068 -17834.068 308.31192 308.31192 41588.146 41588.146 1.8868926 1.8868926 Loop time of 45.0826 on 1 procs for 1000 steps with 4000 atoms Performance: 1.916 ns/day, 12.523 hours/ns, 22.182 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.462 | 44.462 | 44.462 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11322 | 0.11322 | 0.11322 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40567 | 0.40567 | 0.40567 | 0.0 | 0.90 Other | | 0.1017 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801588 ave 801588 max 801588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801588 Ave neighs/atom = 200.397 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.361661315064, Press = -0.746655382609338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17674.698 -17674.698 -17834.068 -17834.068 308.31192 308.31192 41588.146 41588.146 1.8868926 1.8868926 49000 -17668.423 -17668.423 -17835.681 -17835.681 323.57136 323.57136 41595.275 41595.275 -982.10339 -982.10339 Loop time of 43.6147 on 1 procs for 1000 steps with 4000 atoms Performance: 1.981 ns/day, 12.115 hours/ns, 22.928 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.972 | 42.972 | 42.972 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092706 | 0.092706 | 0.092706 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.48834 | 0.48834 | 0.48834 | 0.0 | 1.12 Other | | 0.06154 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801714 ave 801714 max 801714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801714 Ave neighs/atom = 200.429 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.322269289213, Press = -1.29536437014464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17668.423 -17668.423 -17835.681 -17835.681 323.57136 323.57136 41595.275 41595.275 -982.10339 -982.10339 50000 -17677.821 -17677.821 -17836.484 -17836.484 306.94419 306.94419 41627.434 41627.434 -4061.8755 -4061.8755 Loop time of 44.0257 on 1 procs for 1000 steps with 4000 atoms Performance: 1.962 ns/day, 12.229 hours/ns, 22.714 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.311 | 43.311 | 43.311 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15276 | 0.15276 | 0.15276 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49957 | 0.49957 | 0.49957 | 0.0 | 1.13 Other | | 0.06198 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801808 ave 801808 max 801808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801808 Ave neighs/atom = 200.452 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.28250505878, Press = -0.783799930247372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17677.821 -17677.821 -17836.484 -17836.484 306.94419 306.94419 41627.434 41627.434 -4061.8755 -4061.8755 51000 -17668.614 -17668.614 -17830.589 -17830.589 313.35165 313.35165 41630.072 41630.072 -2964.7415 -2964.7415 Loop time of 43.5406 on 1 procs for 1000 steps with 4000 atoms Performance: 1.984 ns/day, 12.095 hours/ns, 22.967 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.771 | 42.771 | 42.771 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24334 | 0.24334 | 0.24334 | 0.0 | 0.56 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48462 | 0.48462 | 0.48462 | 0.0 | 1.11 Other | | 0.04148 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801512 ave 801512 max 801512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801512 Ave neighs/atom = 200.378 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.258757576253, Press = 0.478629242147314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17668.614 -17668.614 -17830.589 -17830.589 313.35165 313.35165 41630.072 41630.072 -2964.7415 -2964.7415 52000 -17669.478 -17669.478 -17829.518 -17829.518 309.60926 309.60926 41577.498 41577.498 1578.8707 1578.8707 Loop time of 45.2231 on 1 procs for 1000 steps with 4000 atoms Performance: 1.911 ns/day, 12.562 hours/ns, 22.113 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.631 | 44.631 | 44.631 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11309 | 0.11309 | 0.11309 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43723 | 0.43723 | 0.43723 | 0.0 | 0.97 Other | | 0.04158 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801656 ave 801656 max 801656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801656 Ave neighs/atom = 200.414 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.238167953773, Press = 1.49570321282937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17669.478 -17669.478 -17829.518 -17829.518 309.60926 309.60926 41577.498 41577.498 1578.8707 1578.8707 53000 -17668.068 -17668.068 -17826.375 -17826.375 306.2561 306.2561 41557.206 41557.206 4089.9177 4089.9177 Loop time of 42.7989 on 1 procs for 1000 steps with 4000 atoms Performance: 2.019 ns/day, 11.889 hours/ns, 23.365 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.139 | 42.139 | 42.139 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11319 | 0.11319 | 0.11319 | 0.0 | 0.26 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.4849 | 0.4849 | 0.4849 | 0.0 | 1.13 Other | | 0.06156 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801896 ave 801896 max 801896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801896 Ave neighs/atom = 200.474 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.265549456099, Press = 0.774401340735164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17668.068 -17668.068 -17826.375 -17826.375 306.2561 306.2561 41557.206 41557.206 4089.9177 4089.9177 54000 -17675.217 -17675.217 -17833.666 -17833.666 306.52929 306.52929 41554.911 41554.911 2760.5102 2760.5102 Loop time of 42.1661 on 1 procs for 1000 steps with 4000 atoms Performance: 2.049 ns/day, 11.713 hours/ns, 23.716 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.547 | 41.547 | 41.547 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11332 | 0.11332 | 0.11332 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46364 | 0.46364 | 0.46364 | 0.0 | 1.10 Other | | 0.04183 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 802048 ave 802048 max 802048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802048 Ave neighs/atom = 200.512 Neighbor list builds = 0 Dangerous builds = 0 if "${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" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 41591.8270390932 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0