# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.3057999908924103*${_u_distance} variable latticeconst_converted equal 3.3057999908924103*1 lattice bcc ${latticeconst_converted} lattice bcc 3.30579999089241 Lattice spacing in x,y,z = 3.3058 3.3058 3.3058 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (33.058 33.058 33.058) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000289917 secs variable mass_converted equal 180.9479*${_u_mass} variable mass_converted equal 180.9479*1 # specify which KIM Model to use pair_style kim EAM_MagneticCubic_DerletNguyenDudarev_2007_Ta__MO_261274272789_002 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ta mass 1 ${mass_converted} mass 1 180.9479 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 36126.8189325202 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36126.8189325202/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36126.8189325202/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 36126.8189325202/(1*1*${_u_distance}) variable V0_metal equal 36126.8189325202/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 36126.8189325202*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 36126.8189325202 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4586 ghost atom cutoff = 6.4586 binsize = 3.2293, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4586 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16124.253 -16124.253 -16200 -16200 293.15 293.15 36126.819 36126.819 2239.4752 2239.4752 1000 -16055.389 -16055.389 -16126.248 -16126.248 274.23034 274.23034 36157.01 36157.01 -941.76207 -941.76207 Loop time of 5.32031 on 1 procs for 1000 steps with 2000 atoms Performance: 16.240 ns/day, 1.478 hours/ns, 187.959 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1195 | 5.1195 | 5.1195 | 0.0 | 96.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017945 | 0.017945 | 0.017945 | 0.0 | 0.34 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.12401 | 0.12401 | 0.12401 | 0.0 | 2.33 Other | | 0.05882 | | | 1.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16055.389 -16055.389 -16126.248 -16126.248 274.23034 274.23034 36157.01 36157.01 -941.76207 -941.76207 2000 -16052.372 -16052.372 -16128.663 -16128.663 295.2531 295.2531 36181.35 36181.35 -1634.384 -1634.384 Loop time of 6.09914 on 1 procs for 1000 steps with 2000 atoms Performance: 14.166 ns/day, 1.694 hours/ns, 163.958 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8644 | 5.8644 | 5.8644 | 0.0 | 96.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044451 | 0.044451 | 0.044451 | 0.0 | 0.73 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.18035 | 0.18035 | 0.18035 | 0.0 | 2.96 Other | | 0.009917 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116196 ave 116196 max 116196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116196 Ave neighs/atom = 58.098 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16052.372 -16052.372 -16128.663 -16128.663 295.2531 295.2531 36181.35 36181.35 -1634.384 -1634.384 3000 -16054.903 -16054.903 -16130.919 -16130.919 294.18974 294.18974 36150.263 36150.263 553.25563 553.25563 Loop time of 6.25573 on 1 procs for 1000 steps with 2000 atoms Performance: 13.811 ns/day, 1.738 hours/ns, 159.853 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0466 | 6.0466 | 6.0466 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018451 | 0.018451 | 0.018451 | 0.0 | 0.29 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.18072 | 0.18072 | 0.18072 | 0.0 | 2.89 Other | | 0.009897 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116156 ave 116156 max 116156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116156 Ave neighs/atom = 58.078 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16054.903 -16054.903 -16130.919 -16130.919 294.18974 294.18974 36150.263 36150.263 553.25563 553.25563 4000 -16051.456 -16051.456 -16126.233 -16126.233 289.39698 289.39698 36146.335 36146.335 205.27083 205.27083 Loop time of 5.84736 on 1 procs for 1000 steps with 2000 atoms Performance: 14.776 ns/day, 1.624 hours/ns, 171.017 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6078 | 5.6078 | 5.6078 | 0.0 | 95.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018228 | 0.018228 | 0.018228 | 0.0 | 0.31 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19118 | 0.19118 | 0.19118 | 0.0 | 3.27 Other | | 0.03014 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116182 ave 116182 max 116182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116182 Ave neighs/atom = 58.091 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16051.456 -16051.456 -16126.233 -16126.233 289.39698 289.39698 36146.335 36146.335 205.27083 205.27083 5000 -16055.191 -16055.191 -16129.362 -16129.362 287.04942 287.04942 36163.458 36163.458 -688.56588 -688.56588 Loop time of 6.45683 on 1 procs for 1000 steps with 2000 atoms Performance: 13.381 ns/day, 1.794 hours/ns, 154.875 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.237 | 6.237 | 6.237 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018313 | 0.018313 | 0.018313 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19159 | 0.19159 | 0.19159 | 0.0 | 2.97 Other | | 0.009921 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116226 ave 116226 max 116226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116226 Ave neighs/atom = 58.113 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.719410141145, Press = 36.4320648350476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16055.191 -16055.191 -16129.362 -16129.362 287.04942 287.04942 36163.458 36163.458 -688.56588 -688.56588 6000 -16048.5 -16048.5 -16126.625 -16126.625 302.35092 302.35092 36141.686 36141.686 814.57327 814.57327 Loop time of 6.30754 on 1 procs for 1000 steps with 2000 atoms Performance: 13.698 ns/day, 1.752 hours/ns, 158.540 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0138 | 6.0138 | 6.0138 | 0.0 | 95.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11844 | 0.11844 | 0.11844 | 0.0 | 1.88 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16531 | 0.16531 | 0.16531 | 0.0 | 2.62 Other | | 0.009912 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116208 ave 116208 max 116208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116208 Ave neighs/atom = 58.104 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.602869649466, Press = 75.1848102755862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16048.5 -16048.5 -16126.625 -16126.625 302.35092 302.35092 36141.686 36141.686 814.57327 814.57327 7000 -16054.259 -16054.259 -16129.955 -16129.955 292.95027 292.95027 36125.064 36125.064 2580.6783 2580.6783 Loop time of 6.64925 on 1 procs for 1000 steps with 2000 atoms Performance: 12.994 ns/day, 1.847 hours/ns, 150.393 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3773 | 6.3773 | 6.3773 | 0.0 | 95.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038254 | 0.038254 | 0.038254 | 0.0 | 0.58 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22378 | 0.22378 | 0.22378 | 0.0 | 3.37 Other | | 0.009904 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116182 ave 116182 max 116182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116182 Ave neighs/atom = 58.091 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.91221021698, Press = 18.7678673818825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16054.259 -16054.259 -16129.955 -16129.955 292.95027 292.95027 36125.064 36125.064 2580.6783 2580.6783 8000 -16049.757 -16049.757 -16126.593 -16126.593 297.36476 297.36476 36144.067 36144.067 436.68927 436.68927 Loop time of 6.29629 on 1 procs for 1000 steps with 2000 atoms Performance: 13.722 ns/day, 1.749 hours/ns, 158.824 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0738 | 6.0738 | 6.0738 | 0.0 | 96.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038409 | 0.038409 | 0.038409 | 0.0 | 0.61 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17411 | 0.17411 | 0.17411 | 0.0 | 2.77 Other | | 0.009951 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116202 ave 116202 max 116202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116202 Ave neighs/atom = 58.101 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.253510875583, Press = -18.8344415564565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16049.757 -16049.757 -16126.593 -16126.593 297.36476 297.36476 36144.067 36144.067 436.68927 436.68927 9000 -16054.244 -16054.244 -16129.71 -16129.71 292.06041 292.06041 36170.977 36170.977 -672.76444 -672.76444 Loop time of 5.63085 on 1 procs for 1000 steps with 2000 atoms Performance: 15.344 ns/day, 1.564 hours/ns, 177.593 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3991 | 5.3991 | 5.3991 | 0.0 | 95.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038202 | 0.038202 | 0.038202 | 0.0 | 0.68 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14362 | 0.14362 | 0.14362 | 0.0 | 2.55 Other | | 0.04988 | | | 0.89 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116190 ave 116190 max 116190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116190 Ave neighs/atom = 58.095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.749953890595, Press = 4.97258654169428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16054.244 -16054.244 -16129.71 -16129.71 292.06041 292.06041 36170.977 36170.977 -672.76444 -672.76444 10000 -16050.877 -16050.877 -16128.405 -16128.405 300.04134 300.04134 36162.143 36162.143 -694.43743 -694.43743 Loop time of 6.32852 on 1 procs for 1000 steps with 2000 atoms Performance: 13.652 ns/day, 1.758 hours/ns, 158.015 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0958 | 6.0958 | 6.0958 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038398 | 0.038398 | 0.038398 | 0.0 | 0.61 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16433 | 0.16433 | 0.16433 | 0.0 | 2.60 Other | | 0.02999 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116164 ave 116164 max 116164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116164 Ave neighs/atom = 58.082 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.417292440801, Press = 14.6836482258102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16050.877 -16050.877 -16128.405 -16128.405 300.04134 300.04134 36162.143 36162.143 -694.43743 -694.43743 11000 -16052.854 -16052.854 -16129.303 -16129.303 295.86559 295.86559 36137.324 36137.324 1464.947 1464.947 Loop time of 6.21306 on 1 procs for 1000 steps with 2000 atoms Performance: 13.906 ns/day, 1.726 hours/ns, 160.951 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0116 | 6.0116 | 6.0116 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058198 | 0.058198 | 0.058198 | 0.0 | 0.94 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.13356 | 0.13356 | 0.13356 | 0.0 | 2.15 Other | | 0.009725 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116210 ave 116210 max 116210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116210 Ave neighs/atom = 58.105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.586426139249, Press = 11.0839088185618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16052.854 -16052.854 -16129.303 -16129.303 295.86559 295.86559 36137.324 36137.324 1464.947 1464.947 12000 -16053.704 -16053.704 -16127.745 -16127.745 286.54357 286.54357 36138.342 36138.342 1252.9544 1252.9544 Loop time of 6.57783 on 1 procs for 1000 steps with 2000 atoms Performance: 13.135 ns/day, 1.827 hours/ns, 152.026 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3752 | 6.3752 | 6.3752 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018225 | 0.018225 | 0.018225 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17454 | 0.17454 | 0.17454 | 0.0 | 2.65 Other | | 0.00982 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116216 ave 116216 max 116216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116216 Ave neighs/atom = 58.108 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.867553250085, Press = 0.0981227671949436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16053.704 -16053.704 -16127.745 -16127.745 286.54357 286.54357 36138.342 36138.342 1252.9544 1252.9544 13000 -16051.147 -16051.147 -16127.803 -16127.803 296.66634 296.66634 36171.585 36171.585 -1240.8775 -1240.8775 Loop time of 6.11362 on 1 procs for 1000 steps with 2000 atoms Performance: 14.132 ns/day, 1.698 hours/ns, 163.569 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8715 | 5.8715 | 5.8715 | 0.0 | 96.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018062 | 0.018062 | 0.018062 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21413 | 0.21413 | 0.21413 | 0.0 | 3.50 Other | | 0.009915 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116232 ave 116232 max 116232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116232 Ave neighs/atom = 58.116 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.928987368072, Press = 3.68496117108417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16051.147 -16051.147 -16127.803 -16127.803 296.66634 296.66634 36171.585 36171.585 -1240.8775 -1240.8775 14000 -16054.935 -16054.935 -16130.735 -16130.735 293.35369 293.35369 36137.161 36137.161 1145.395 1145.395 Loop time of 6.3648 on 1 procs for 1000 steps with 2000 atoms Performance: 13.575 ns/day, 1.768 hours/ns, 157.114 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0943 | 6.0943 | 6.0943 | 0.0 | 95.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038213 | 0.038213 | 0.038213 | 0.0 | 0.60 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16246 | 0.16246 | 0.16246 | 0.0 | 2.55 Other | | 0.06983 | | | 1.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116224 ave 116224 max 116224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116224 Ave neighs/atom = 58.112 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.93659228111, Press = 5.06676991656348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16054.935 -16054.935 -16130.735 -16130.735 293.35369 293.35369 36137.161 36137.161 1145.395 1145.395 15000 -16052.099 -16052.099 -16129.746 -16129.746 300.49997 300.49997 36139.054 36139.054 1600.1557 1600.1557 Loop time of 5.9436 on 1 procs for 1000 steps with 2000 atoms Performance: 14.537 ns/day, 1.651 hours/ns, 168.248 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7515 | 5.7515 | 5.7515 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058197 | 0.058197 | 0.058197 | 0.0 | 0.98 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.10386 | 0.10386 | 0.10386 | 0.0 | 1.75 Other | | 0.02993 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2946 ave 2946 max 2946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116220 ave 116220 max 116220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116220 Ave neighs/atom = 58.11 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.867252519073, Press = -3.01587821377839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16052.099 -16052.099 -16129.746 -16129.746 300.49997 300.49997 36139.054 36139.054 1600.1557 1600.1557 16000 -16055.274 -16055.274 -16131.404 -16131.404 294.63057 294.63057 36203.926 36203.926 -3460.1111 -3460.1111 Loop time of 5.96273 on 1 procs for 1000 steps with 2000 atoms Performance: 14.490 ns/day, 1.656 hours/ns, 167.709 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7506 | 5.7506 | 5.7506 | 0.0 | 96.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018211 | 0.018211 | 0.018211 | 0.0 | 0.31 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.18374 | 0.18374 | 0.18374 | 0.0 | 3.08 Other | | 0.01006 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2946 ave 2946 max 2946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116208 ave 116208 max 116208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116208 Ave neighs/atom = 58.104 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.909260054572, Press = 2.28223529558231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16055.274 -16055.274 -16131.404 -16131.404 294.63057 294.63057 36203.926 36203.926 -3460.1111 -3460.1111 17000 -16052.81 -16052.81 -16128.092 -16128.092 291.35199 291.35199 36195.153 36195.153 -2636.516 -2636.516 Loop time of 5.95868 on 1 procs for 1000 steps with 2000 atoms Performance: 14.500 ns/day, 1.655 hours/ns, 167.822 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6843 | 5.6843 | 5.6843 | 0.0 | 95.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058281 | 0.058281 | 0.058281 | 0.0 | 0.98 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18624 | 0.18624 | 0.18624 | 0.0 | 3.13 Other | | 0.02988 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116152 ave 116152 max 116152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116152 Ave neighs/atom = 58.076 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.866170444965, Press = 4.68693894170025 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16052.81 -16052.81 -16128.092 -16128.092 291.35199 291.35199 36195.153 36195.153 -2636.516 -2636.516 18000 -16052.671 -16052.671 -16127.076 -16127.076 287.9546 287.9546 36140.254 36140.254 755.83129 755.83129 Loop time of 5.92885 on 1 procs for 1000 steps with 2000 atoms Performance: 14.573 ns/day, 1.647 hours/ns, 168.667 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7068 | 5.7068 | 5.7068 | 0.0 | 96.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03802 | 0.03802 | 0.03802 | 0.0 | 0.64 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14407 | 0.14407 | 0.14407 | 0.0 | 2.43 Other | | 0.03991 | | | 0.67 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116142 ave 116142 max 116142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116142 Ave neighs/atom = 58.071 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.774277616094, Press = 2.98228991962719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16052.671 -16052.671 -16127.076 -16127.076 287.9546 287.9546 36140.254 36140.254 755.83129 755.83129 19000 -16053.423 -16053.423 -16129.93 -16129.93 296.08931 296.08931 36208.541 36208.541 -4034.579 -4034.579 Loop time of 5.92285 on 1 procs for 1000 steps with 2000 atoms Performance: 14.588 ns/day, 1.645 hours/ns, 168.838 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7106 | 5.7106 | 5.7106 | 0.0 | 96.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038156 | 0.038156 | 0.038156 | 0.0 | 0.64 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16406 | 0.16406 | 0.16406 | 0.0 | 2.77 Other | | 0.01 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116198 ave 116198 max 116198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116198 Ave neighs/atom = 58.099 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.864245881621, Press = -0.136568021282961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16053.423 -16053.423 -16129.93 -16129.93 296.08931 296.08931 36208.541 36208.541 -4034.579 -4034.579 20000 -16051.11 -16051.11 -16128.543 -16128.543 299.67455 299.67455 36152.386 36152.386 132.09899 132.09899 Loop time of 5.92125 on 1 procs for 1000 steps with 2000 atoms Performance: 14.592 ns/day, 1.645 hours/ns, 168.883 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7288 | 5.7288 | 5.7288 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038102 | 0.038102 | 0.038102 | 0.0 | 0.64 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14452 | 0.14452 | 0.14452 | 0.0 | 2.44 Other | | 0.009853 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116154 ave 116154 max 116154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116154 Ave neighs/atom = 58.077 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.909005213235, Press = 3.09861749326671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16051.11 -16051.11 -16128.543 -16128.543 299.67455 299.67455 36152.386 36152.386 132.09899 132.09899 21000 -16053.863 -16053.863 -16128.892 -16128.892 290.37188 290.37188 36137.722 36137.722 1285.676 1285.676 Loop time of 5.99475 on 1 procs for 1000 steps with 2000 atoms Performance: 14.413 ns/day, 1.665 hours/ns, 166.813 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.822 | 5.822 | 5.822 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018031 | 0.018031 | 0.018031 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12474 | 0.12474 | 0.12474 | 0.0 | 2.08 Other | | 0.02995 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116176 ave 116176 max 116176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116176 Ave neighs/atom = 58.088 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.843884443782, Press = 2.7063141987901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16053.863 -16053.863 -16128.892 -16128.892 290.37188 290.37188 36137.722 36137.722 1285.676 1285.676 22000 -16051.966 -16051.966 -16128.053 -16128.053 294.46488 294.46488 36166.638 36166.638 -1030.3233 -1030.3233 Loop time of 5.36179 on 1 procs for 1000 steps with 2000 atoms Performance: 16.114 ns/day, 1.489 hours/ns, 186.505 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1918 | 5.1918 | 5.1918 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018011 | 0.018011 | 0.018011 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14217 | 0.14217 | 0.14217 | 0.0 | 2.65 Other | | 0.009811 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116206 ave 116206 max 116206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116206 Ave neighs/atom = 58.103 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.717437037073, Press = 3.58349728755112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16051.966 -16051.966 -16128.053 -16128.053 294.46488 294.46488 36166.638 36166.638 -1030.3233 -1030.3233 23000 -16053.21 -16053.21 -16127.04 -16127.04 285.72949 285.72949 36151.148 36151.148 258.10047 258.10047 Loop time of 5.3748 on 1 procs for 1000 steps with 2000 atoms Performance: 16.075 ns/day, 1.493 hours/ns, 186.054 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1426 | 5.1426 | 5.1426 | 0.0 | 95.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018672 | 0.018672 | 0.018672 | 0.0 | 0.35 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16365 | 0.16365 | 0.16365 | 0.0 | 3.04 Other | | 0.04984 | | | 0.93 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116190 ave 116190 max 116190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116190 Ave neighs/atom = 58.095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.669638581397, Press = 3.78095084924388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16053.21 -16053.21 -16127.04 -16127.04 285.72949 285.72949 36151.148 36151.148 258.10047 258.10047 24000 -16051.291 -16051.291 -16126.859 -16126.859 292.45921 292.45921 36156.022 36156.022 -280.83348 -280.83348 Loop time of 5.66623 on 1 procs for 1000 steps with 2000 atoms Performance: 15.248 ns/day, 1.574 hours/ns, 176.484 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4748 | 5.4748 | 5.4748 | 0.0 | 96.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018081 | 0.018081 | 0.018081 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16362 | 0.16362 | 0.16362 | 0.0 | 2.89 Other | | 0.009722 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116214 ave 116214 max 116214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116214 Ave neighs/atom = 58.107 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.641375061674, Press = -2.44973339456156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16051.291 -16051.291 -16126.859 -16126.859 292.45921 292.45921 36156.022 36156.022 -280.83348 -280.83348 25000 -16056.277 -16056.277 -16128.126 -16128.126 278.06177 278.06177 36184.839 36184.839 -2194.5251 -2194.5251 Loop time of 4.64598 on 1 procs for 1000 steps with 2000 atoms Performance: 18.597 ns/day, 1.291 hours/ns, 215.240 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4916 | 4.4916 | 4.4916 | 0.0 | 96.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018188 | 0.018188 | 0.018188 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10613 | 0.10613 | 0.10613 | 0.0 | 2.28 Other | | 0.03 | | | 0.65 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116206 ave 116206 max 116206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116206 Ave neighs/atom = 58.103 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.597285510267, Press = 1.88250126407746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16056.277 -16056.277 -16128.126 -16128.126 278.06177 278.06177 36184.839 36184.839 -2194.5251 -2194.5251 26000 -16053.629 -16053.629 -16128.266 -16128.266 288.85274 288.85274 36134.287 36134.287 1264.6115 1264.6115 Loop time of 5.99662 on 1 procs for 1000 steps with 2000 atoms Performance: 14.408 ns/day, 1.666 hours/ns, 166.761 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.784 | 5.784 | 5.784 | 0.0 | 96.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0381 | 0.0381 | 0.0381 | 0.0 | 0.64 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14452 | 0.14452 | 0.14452 | 0.0 | 2.41 Other | | 0.02996 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116178 ave 116178 max 116178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116178 Ave neighs/atom = 58.089 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.555053505016, Press = 2.44816798216015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16053.629 -16053.629 -16128.266 -16128.266 288.85274 288.85274 36134.287 36134.287 1264.6115 1264.6115 27000 -16053.107 -16053.107 -16129.907 -16129.907 297.22485 297.22485 36156.814 36156.814 -63.298018 -63.298018 Loop time of 5.94194 on 1 procs for 1000 steps with 2000 atoms Performance: 14.541 ns/day, 1.651 hours/ns, 168.295 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6486 | 5.6486 | 5.6486 | 0.0 | 95.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078942 | 0.078942 | 0.078942 | 0.0 | 1.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16447 | 0.16447 | 0.16447 | 0.0 | 2.77 Other | | 0.04994 | | | 0.84 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116246 ave 116246 max 116246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116246 Ave neighs/atom = 58.123 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.480595356419, Press = 0.147971038623564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16053.107 -16053.107 -16129.907 -16129.907 297.22485 297.22485 36156.814 36156.814 -63.298018 -63.298018 28000 -16051.885 -16051.885 -16127.825 -16127.825 293.89476 293.89476 36158.279 36158.279 -472.64647 -472.64647 Loop time of 5.84197 on 1 procs for 1000 steps with 2000 atoms Performance: 14.790 ns/day, 1.623 hours/ns, 171.175 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6905 | 5.6905 | 5.6905 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017938 | 0.017938 | 0.017938 | 0.0 | 0.31 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1038 | 0.1038 | 0.1038 | 0.0 | 1.78 Other | | 0.0297 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116188 ave 116188 max 116188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116188 Ave neighs/atom = 58.094 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.52689438227, Press = 1.42579679049192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16051.885 -16051.885 -16127.825 -16127.825 293.89476 293.89476 36158.279 36158.279 -472.64647 -472.64647 29000 -16055.806 -16055.806 -16131.24 -16131.24 291.93488 291.93488 36124.909 36124.909 2573.2651 2573.2651 Loop time of 5.34729 on 1 procs for 1000 steps with 2000 atoms Performance: 16.158 ns/day, 1.485 hours/ns, 187.011 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2155 | 5.2155 | 5.2155 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018097 | 0.018097 | 0.018097 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10396 | 0.10396 | 0.10396 | 0.0 | 1.94 Other | | 0.009673 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116174 ave 116174 max 116174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116174 Ave neighs/atom = 58.087 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.418709308789, Press = 0.970892480217941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16055.806 -16055.806 -16131.24 -16131.24 291.93488 291.93488 36124.909 36124.909 2573.2651 2573.2651 30000 -16052.561 -16052.561 -16131.165 -16131.165 304.20853 304.20853 36188.038 36188.038 -2222.3977 -2222.3977 Loop time of 5.19667 on 1 procs for 1000 steps with 2000 atoms Performance: 16.626 ns/day, 1.444 hours/ns, 192.431 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8945 | 4.8945 | 4.8945 | 0.0 | 94.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058008 | 0.058008 | 0.058008 | 0.0 | 1.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21439 | 0.21439 | 0.21439 | 0.0 | 4.13 Other | | 0.02978 | | | 0.57 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116204 ave 116204 max 116204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116204 Ave neighs/atom = 58.102 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.417946953357, Press = -1.60805919313658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16052.561 -16052.561 -16131.165 -16131.165 304.20853 304.20853 36188.038 36188.038 -2222.3977 -2222.3977 31000 -16055.76 -16055.76 -16129.321 -16129.321 284.68535 284.68535 36168.534 36168.534 -1112.6682 -1112.6682 Loop time of 4.23899 on 1 procs for 1000 steps with 2000 atoms Performance: 20.382 ns/day, 1.177 hours/ns, 235.905 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0246 | 4.0246 | 4.0246 | 0.0 | 94.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037887 | 0.037887 | 0.037887 | 0.0 | 0.89 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16694 | 0.16694 | 0.16694 | 0.0 | 3.94 Other | | 0.009516 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116156 ave 116156 max 116156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116156 Ave neighs/atom = 58.078 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.391966539705, Press = 2.07470466961175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16055.76 -16055.76 -16129.321 -16129.321 284.68535 284.68535 36168.534 36168.534 -1112.6682 -1112.6682 32000 -16053.52 -16053.52 -16129.833 -16129.833 295.33692 295.33692 36183.481 36183.481 -1510.1681 -1510.1681 Loop time of 4.52758 on 1 procs for 1000 steps with 2000 atoms Performance: 19.083 ns/day, 1.258 hours/ns, 220.868 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.307 | 4.307 | 4.307 | 0.0 | 95.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017772 | 0.017772 | 0.017772 | 0.0 | 0.39 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.19313 | 0.19313 | 0.19313 | 0.0 | 4.27 Other | | 0.009638 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116174 ave 116174 max 116174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116174 Ave neighs/atom = 58.087 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.442770220057, Press = 2.73485932606616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16053.52 -16053.52 -16129.833 -16129.833 295.33692 295.33692 36183.481 36183.481 -1510.1681 -1510.1681 33000 -16052.675 -16052.675 -16127.881 -16127.881 291.05547 291.05547 36122.572 36122.572 2314.5788 2314.5788 Loop time of 5.47921 on 1 procs for 1000 steps with 2000 atoms Performance: 15.769 ns/day, 1.522 hours/ns, 182.508 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2466 | 5.2466 | 5.2466 | 0.0 | 95.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018062 | 0.018062 | 0.018062 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18478 | 0.18478 | 0.18478 | 0.0 | 3.37 Other | | 0.02976 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116180 ave 116180 max 116180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116180 Ave neighs/atom = 58.09 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.392779749786, Press = 2.07875984657422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16052.675 -16052.675 -16127.881 -16127.881 291.05547 291.05547 36122.572 36122.572 2314.5788 2314.5788 34000 -16056.444 -16056.444 -16131.678 -16131.678 291.1629 291.1629 36178.173 36178.173 -1593.6499 -1593.6499 Loop time of 4.94833 on 1 procs for 1000 steps with 2000 atoms Performance: 17.460 ns/day, 1.375 hours/ns, 202.089 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7576 | 4.7576 | 4.7576 | 0.0 | 96.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017662 | 0.017662 | 0.017662 | 0.0 | 0.36 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1633 | 0.1633 | 0.1633 | 0.0 | 3.30 Other | | 0.009726 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116202 ave 116202 max 116202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116202 Ave neighs/atom = 58.101 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.259574958689, Press = 0.771496653463687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16056.444 -16056.444 -16131.678 -16131.678 291.1629 291.1629 36178.173 36178.173 -1593.6499 -1593.6499 35000 -16051.899 -16051.899 -16128.505 -16128.505 296.47449 296.47449 36148.669 36148.669 747.0146 747.0146 Loop time of 4.23572 on 1 procs for 1000 steps with 2000 atoms Performance: 20.398 ns/day, 1.177 hours/ns, 236.088 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0639 | 4.0639 | 4.0639 | 0.0 | 95.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017841 | 0.017841 | 0.017841 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14422 | 0.14422 | 0.14422 | 0.0 | 3.40 Other | | 0.009764 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116184 ave 116184 max 116184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116184 Ave neighs/atom = 58.092 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.241392054312, Press = 1.67179040469609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16051.899 -16051.899 -16128.505 -16128.505 296.47449 296.47449 36148.669 36148.669 747.0146 747.0146 36000 -16054.546 -16054.546 -16129.424 -16129.424 289.78588 289.78588 36117.345 36117.345 3151.0508 3151.0508 Loop time of 5.46253 on 1 procs for 1000 steps with 2000 atoms Performance: 15.817 ns/day, 1.517 hours/ns, 183.065 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2497 | 5.2497 | 5.2497 | 0.0 | 96.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018248 | 0.018248 | 0.018248 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18461 | 0.18461 | 0.18461 | 0.0 | 3.38 Other | | 0.009969 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116180 ave 116180 max 116180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116180 Ave neighs/atom = 58.09 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.266189969796, Press = 1.69384543426347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16054.546 -16054.546 -16129.424 -16129.424 289.78588 289.78588 36117.345 36117.345 3151.0508 3151.0508 37000 -16052.164 -16052.164 -16128.85 -16128.85 296.78454 296.78454 36142.855 36142.855 721.87201 721.87201 Loop time of 5.52137 on 1 procs for 1000 steps with 2000 atoms Performance: 15.648 ns/day, 1.534 hours/ns, 181.115 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.268 | 5.268 | 5.268 | 0.0 | 95.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017888 | 0.017888 | 0.017888 | 0.0 | 0.32 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20584 | 0.20584 | 0.20584 | 0.0 | 3.73 Other | | 0.02965 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116212 ave 116212 max 116212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116212 Ave neighs/atom = 58.106 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.282626358232, Press = 1.24582182168146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16052.164 -16052.164 -16128.85 -16128.85 296.78454 296.78454 36142.855 36142.855 721.87201 721.87201 38000 -16054.278 -16054.278 -16129.543 -16129.543 291.28364 291.28364 36155.185 36155.185 23.10986 23.10986 Loop time of 5.60868 on 1 procs for 1000 steps with 2000 atoms Performance: 15.405 ns/day, 1.558 hours/ns, 178.295 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3567 | 5.3567 | 5.3567 | 0.0 | 95.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038041 | 0.038041 | 0.038041 | 0.0 | 0.68 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.18419 | 0.18419 | 0.18419 | 0.0 | 3.28 Other | | 0.02966 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116222 ave 116222 max 116222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116222 Ave neighs/atom = 58.111 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.255271049632, Press = 0.504949020960122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16054.278 -16054.278 -16129.543 -16129.543 291.28364 291.28364 36155.185 36155.185 23.10986 23.10986 39000 -16055.451 -16055.451 -16129.062 -16129.062 284.88162 284.88162 36135.427 36135.427 1360.1337 1360.1337 Loop time of 5.39392 on 1 procs for 1000 steps with 2000 atoms Performance: 16.018 ns/day, 1.498 hours/ns, 185.394 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1721 | 5.1721 | 5.1721 | 0.0 | 95.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067872 | 0.067872 | 0.067872 | 0.0 | 1.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14426 | 0.14426 | 0.14426 | 0.0 | 2.67 Other | | 0.009687 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116178 ave 116178 max 116178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116178 Ave neighs/atom = 58.089 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.280574505899, Press = 0.703516548662976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16055.451 -16055.451 -16129.062 -16129.062 284.88162 284.88162 36135.427 36135.427 1360.1337 1360.1337 40000 -16050.968 -16050.968 -16127.453 -16127.453 296.00286 296.00286 36173.42 36173.42 -1031.7465 -1031.7465 Loop time of 5.36169 on 1 procs for 1000 steps with 2000 atoms Performance: 16.114 ns/day, 1.489 hours/ns, 186.508 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1296 | 5.1296 | 5.1296 | 0.0 | 95.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018069 | 0.018069 | 0.018069 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14426 | 0.14426 | 0.14426 | 0.0 | 2.69 Other | | 0.06973 | | | 1.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116232 ave 116232 max 116232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116232 Ave neighs/atom = 58.116 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.276027939755, Press = 0.930736334763908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16050.968 -16050.968 -16127.453 -16127.453 296.00286 296.00286 36173.42 36173.42 -1031.7465 -1031.7465 41000 -16055.259 -16055.259 -16128.548 -16128.548 283.63591 283.63591 36182.044 36182.044 -1991.1365 -1991.1365 Loop time of 4.71467 on 1 procs for 1000 steps with 2000 atoms Performance: 18.326 ns/day, 1.310 hours/ns, 212.104 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4829 | 4.4829 | 4.4829 | 0.0 | 95.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038011 | 0.038011 | 0.038011 | 0.0 | 0.81 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16401 | 0.16401 | 0.16401 | 0.0 | 3.48 Other | | 0.02973 | | | 0.63 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116194 ave 116194 max 116194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116194 Ave neighs/atom = 58.097 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.273563353081, Press = -0.570112683345623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16055.259 -16055.259 -16128.548 -16128.548 283.63591 283.63591 36182.044 36182.044 -1991.1365 -1991.1365 42000 -16053.211 -16053.211 -16128.879 -16128.879 292.84169 292.84169 36146.561 36146.561 556.06206 556.06206 Loop time of 5.16496 on 1 procs for 1000 steps with 2000 atoms Performance: 16.728 ns/day, 1.435 hours/ns, 193.612 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0147 | 5.0147 | 5.0147 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017666 | 0.017666 | 0.017666 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12312 | 0.12312 | 0.12312 | 0.0 | 2.38 Other | | 0.009471 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116182 ave 116182 max 116182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116182 Ave neighs/atom = 58.091 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.264858275571, Press = 1.60577460797065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16053.211 -16053.211 -16128.879 -16128.879 292.84169 292.84169 36146.561 36146.561 556.06206 556.06206 43000 -16052.539 -16052.539 -16128.184 -16128.184 292.75492 292.75492 36168.023 36168.023 -778.01478 -778.01478 Loop time of 5.01617 on 1 procs for 1000 steps with 2000 atoms Performance: 17.224 ns/day, 1.393 hours/ns, 199.355 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8657 | 4.8657 | 4.8657 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017696 | 0.017696 | 0.017696 | 0.0 | 0.35 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10329 | 0.10329 | 0.10329 | 0.0 | 2.06 Other | | 0.02949 | | | 0.59 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116200 ave 116200 max 116200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116200 Ave neighs/atom = 58.1 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.203280366155, Press = 0.640267350337827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16052.539 -16052.539 -16128.184 -16128.184 292.75492 292.75492 36168.023 36168.023 -778.01478 -778.01478 44000 -16056.209 -16056.209 -16130.5 -16130.5 287.51443 287.51443 36189.081 36189.081 -2392.3876 -2392.3876 Loop time of 5.44899 on 1 procs for 1000 steps with 2000 atoms Performance: 15.856 ns/day, 1.514 hours/ns, 183.520 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2774 | 5.2774 | 5.2774 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05777 | 0.05777 | 0.05777 | 0.0 | 1.06 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10416 | 0.10416 | 0.10416 | 0.0 | 1.91 Other | | 0.009602 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116178 ave 116178 max 116178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116178 Ave neighs/atom = 58.089 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.165147379321, Press = 2.01233038992796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -16056.209 -16056.209 -16130.5 -16130.5 287.51443 287.51443 36189.081 36189.081 -2392.3876 -2392.3876 45000 -16049.662 -16049.662 -16126.576 -16126.576 297.66376 297.66376 36119.763 36119.763 2341.0779 2341.0779 Loop time of 5.04086 on 1 procs for 1000 steps with 2000 atoms Performance: 17.140 ns/day, 1.400 hours/ns, 198.379 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8554 | 4.8554 | 4.8554 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017829 | 0.017829 | 0.017829 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15807 | 0.15807 | 0.15807 | 0.0 | 3.14 Other | | 0.009514 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116178 ave 116178 max 116178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116178 Ave neighs/atom = 58.089 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.162787249123, Press = 1.55661776382068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -16049.662 -16049.662 -16126.576 -16126.576 297.66376 297.66376 36119.763 36119.763 2341.0779 2341.0779 46000 -16053.266 -16053.266 -16130.042 -16130.042 297.13031 297.13031 36122.403 36122.403 2446.2214 2446.2214 Loop time of 6.01396 on 1 procs for 1000 steps with 2000 atoms Performance: 14.367 ns/day, 1.671 hours/ns, 166.280 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7103 | 5.7103 | 5.7103 | 0.0 | 94.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058105 | 0.058105 | 0.058105 | 0.0 | 0.97 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.18552 | 0.18552 | 0.18552 | 0.0 | 3.08 Other | | 0.05997 | | | 1.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116236 ave 116236 max 116236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116236 Ave neighs/atom = 58.118 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.235485928803, Press = 0.375438887076276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -16053.266 -16053.266 -16130.042 -16130.042 297.13031 297.13031 36122.403 36122.403 2446.2214 2446.2214 47000 -16050.948 -16050.948 -16128.856 -16128.856 301.51059 301.51059 36162.11 36162.11 -418.61459 -418.61459 Loop time of 4.66368 on 1 procs for 1000 steps with 2000 atoms Performance: 18.526 ns/day, 1.295 hours/ns, 214.423 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4774 | 4.4774 | 4.4774 | 0.0 | 96.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017994 | 0.017994 | 0.017994 | 0.0 | 0.39 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15843 | 0.15843 | 0.15843 | 0.0 | 3.40 Other | | 0.009808 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116204 ave 116204 max 116204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116204 Ave neighs/atom = 58.102 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.25873659259, Press = -0.221691732361891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -16050.948 -16050.948 -16128.856 -16128.856 301.51059 301.51059 36162.11 36162.11 -418.61459 -418.61459 48000 -16053.872 -16053.872 -16127.889 -16127.889 286.45071 286.45071 36179.309 36179.309 -1784.6474 -1784.6474 Loop time of 4.05385 on 1 procs for 1000 steps with 2000 atoms Performance: 21.313 ns/day, 1.126 hours/ns, 246.679 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8848 | 3.8848 | 3.8848 | 0.0 | 95.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054656 | 0.054656 | 0.054656 | 0.0 | 1.35 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.10481 | 0.10481 | 0.10481 | 0.0 | 2.59 Other | | 0.00956 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948 ave 2948 max 2948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116194 ave 116194 max 116194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116194 Ave neighs/atom = 58.097 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.272673179692, Press = 0.642440940612817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -16053.872 -16053.872 -16127.889 -16127.889 286.45071 286.45071 36179.309 36179.309 -1784.6474 -1784.6474 49000 -16053.562 -16053.562 -16129.079 -16129.079 292.2573 292.2573 36114.992 36114.992 2934.6634 2934.6634 Loop time of 4.88408 on 1 procs for 1000 steps with 2000 atoms Performance: 17.690 ns/day, 1.357 hours/ns, 204.747 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6914 | 4.6914 | 4.6914 | 0.0 | 96.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037809 | 0.037809 | 0.037809 | 0.0 | 0.77 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.10502 | 0.10502 | 0.10502 | 0.0 | 2.15 Other | | 0.04978 | | | 1.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116170 ave 116170 max 116170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116170 Ave neighs/atom = 58.085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.270808179615, Press = 1.20766084778477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -16053.562 -16053.562 -16129.079 -16129.079 292.2573 292.2573 36114.992 36114.992 2934.6634 2934.6634 50000 -16052.134 -16052.134 -16126.983 -16126.983 289.67556 289.67556 36137.222 36137.222 941.89047 941.89047 Loop time of 4.66083 on 1 procs for 1000 steps with 2000 atoms Performance: 18.537 ns/day, 1.295 hours/ns, 214.554 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5293 | 4.5293 | 4.5293 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017529 | 0.017529 | 0.017529 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10444 | 0.10444 | 0.10444 | 0.0 | 2.24 Other | | 0.009493 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116232 ave 116232 max 116232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116232 Ave neighs/atom = 58.116 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.268539982693, Press = -0.248196572639022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -16052.134 -16052.134 -16126.983 -16126.983 289.67556 289.67556 36137.222 36137.222 941.89047 941.89047 51000 -16050.673 -16050.673 -16126.634 -16126.634 293.97753 293.97753 36193.69 36193.69 -3203.3356 -3203.3356 Loop time of 3.57637 on 1 procs for 1000 steps with 2000 atoms Performance: 24.159 ns/day, 0.993 hours/ns, 279.613 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4441 | 3.4441 | 3.4441 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017506 | 0.017506 | 0.017506 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10513 | 0.10513 | 0.10513 | 0.0 | 2.94 Other | | 0.00957 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116220 ave 116220 max 116220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116220 Ave neighs/atom = 58.11 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.278265541159, Press = 0.711200433841946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -16050.673 -16050.673 -16126.634 -16126.634 293.97753 293.97753 36193.69 36193.69 -3203.3356 -3203.3356 52000 -16053.992 -16053.992 -16129.981 -16129.981 294.08512 294.08512 36152.953 36152.953 206.58463 206.58463 Loop time of 5.02997 on 1 procs for 1000 steps with 2000 atoms Performance: 17.177 ns/day, 1.397 hours/ns, 198.808 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8371 | 4.8371 | 4.8371 | 0.0 | 96.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037603 | 0.037603 | 0.037603 | 0.0 | 0.75 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14551 | 0.14551 | 0.14551 | 0.0 | 2.89 Other | | 0.009701 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116178 ave 116178 max 116178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116178 Ave neighs/atom = 58.089 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.283432606979, Press = 2.14848900634376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -16053.992 -16053.992 -16129.981 -16129.981 294.08512 294.08512 36152.953 36152.953 206.58463 206.58463 53000 -16051.318 -16051.318 -16129.251 -16129.251 301.61247 301.61247 36145.098 36145.098 874.73776 874.73776 Loop time of 3.9933 on 1 procs for 1000 steps with 2000 atoms Performance: 21.636 ns/day, 1.109 hours/ns, 250.420 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8596 | 3.8596 | 3.8596 | 0.0 | 96.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017711 | 0.017711 | 0.017711 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10616 | 0.10616 | 0.10616 | 0.0 | 2.66 Other | | 0.009788 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116150 ave 116150 max 116150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116150 Ave neighs/atom = 58.075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.281629924744, Press = 0.866076988860584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -16051.318 -16051.318 -16129.251 -16129.251 301.61247 301.61247 36145.098 36145.098 874.73776 874.73776 54000 -16055.994 -16055.994 -16130.821 -16130.821 289.58963 289.58963 36121.43 36121.43 2731.2717 2731.2717 Loop time of 4.24759 on 1 procs for 1000 steps with 2000 atoms Performance: 20.341 ns/day, 1.180 hours/ns, 235.428 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.113 | 4.113 | 4.113 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017647 | 0.017647 | 0.017647 | 0.0 | 0.42 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.10728 | 0.10728 | 0.10728 | 0.0 | 2.53 Other | | 0.009564 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116196 ave 116196 max 116196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116196 Ave neighs/atom = 58.098 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.273952553426, Press = 0.297998641653224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -16055.994 -16055.994 -16130.821 -16130.821 289.58963 289.58963 36121.43 36121.43 2731.2717 2731.2717 55000 -16054.2 -16054.2 -16128.006 -16128.006 285.63812 285.63812 36157.72 36157.72 -453.41318 -453.41318 Loop time of 4.04018 on 1 procs for 1000 steps with 2000 atoms Performance: 21.385 ns/day, 1.122 hours/ns, 247.513 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8868 | 3.8868 | 3.8868 | 0.0 | 96.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017461 | 0.017461 | 0.017461 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1264 | 0.1264 | 0.1264 | 0.0 | 3.13 Other | | 0.009506 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116162 ave 116162 max 116162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116162 Ave neighs/atom = 58.081 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 36155.1015271142 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0