# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.520000003278256*${_u_distance} variable latticeconst_converted equal 3.520000003278256*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52000000327826 Lattice spacing in x,y,z = 3.5200000 3.5200000 3.5200000 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.200000 35.200000 35.200000) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 kim_interactions Ni #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_Wagner_2007_Ni__MO_444394830472_000 pair_coeff * * Ni #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43614.2081218568 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2081218568/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2081218568/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2081218568/(1*1*${_u_distance}) variable V0_metal equal 43614.2081218568/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43614.2081218568*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43614.2081218568 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17638.129 -17638.129 -17800 -17800 313.15 313.15 43614.208 43614.208 3964.2185 3964.2185 1000 -17467.709 -17467.709 -17629.921 -17629.921 313.80951 313.80951 43961.047 43961.047 1436.9736 1436.9736 Loop time of 50.7838 on 1 procs for 1000 steps with 4000 atoms Performance: 1.701 ns/day, 14.107 hours/ns, 19.691 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.513 | 50.513 | 50.513 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059567 | 0.059567 | 0.059567 | 0.0 | 0.12 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.18197 | 0.18197 | 0.18197 | 0.0 | 0.36 Other | | 0.02925 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17467.709 -17467.709 -17629.921 -17629.921 313.80951 313.80951 43961.047 43961.047 1436.9736 1436.9736 2000 -17470.471 -17470.471 -17630.489 -17630.489 309.56513 309.56513 44004.885 44004.885 -623.22569 -623.22569 Loop time of 53.0905 on 1 procs for 1000 steps with 4000 atoms Performance: 1.627 ns/day, 14.747 hours/ns, 18.836 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.859 | 52.859 | 52.859 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048755 | 0.048755 | 0.048755 | 0.0 | 0.09 Output | 4.78e-05 | 4.78e-05 | 4.78e-05 | 0.0 | 0.00 Modify | 0.16374 | 0.16374 | 0.16374 | 0.0 | 0.31 Other | | 0.0193 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314972.0 ave 314972 max 314972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314972 Ave neighs/atom = 78.743000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17470.471 -17470.471 -17630.489 -17630.489 309.56513 309.56513 44004.885 44004.885 -623.22569 -623.22569 3000 -17477.346 -17477.346 -17640.329 -17640.329 315.3033 315.3033 44014.537 44014.537 -1130.5514 -1130.5514 Loop time of 50.7712 on 1 procs for 1000 steps with 4000 atoms Performance: 1.702 ns/day, 14.103 hours/ns, 19.696 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.48 | 50.48 | 50.48 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03978 | 0.03978 | 0.03978 | 0.0 | 0.08 Output | 4.8e-05 | 4.8e-05 | 4.8e-05 | 0.0 | 0.00 Modify | 0.23208 | 0.23208 | 0.23208 | 0.0 | 0.46 Other | | 0.0194 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314904.0 ave 314904 max 314904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314904 Ave neighs/atom = 78.726000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17477.346 -17477.346 -17640.329 -17640.329 315.3033 315.3033 44014.537 44014.537 -1130.5514 -1130.5514 4000 -17468.987 -17468.987 -17634.025 -17634.025 319.27647 319.27647 44012.452 44012.452 -967.17674 -967.17674 Loop time of 50.2053 on 1 procs for 1000 steps with 4000 atoms Performance: 1.721 ns/day, 13.946 hours/ns, 19.918 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.923 | 49.923 | 49.923 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050389 | 0.050389 | 0.050389 | 0.0 | 0.10 Output | 4.7e-05 | 4.7e-05 | 4.7e-05 | 0.0 | 0.00 Modify | 0.2127 | 0.2127 | 0.2127 | 0.0 | 0.42 Other | | 0.01943 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314596.0 ave 314596 max 314596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314596 Ave neighs/atom = 78.649000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17468.987 -17468.987 -17634.025 -17634.025 319.27647 319.27647 44012.452 44012.452 -967.17674 -967.17674 5000 -17474.562 -17474.562 -17637.887 -17637.887 315.96321 315.96321 43952.995 43952.995 1169.1459 1169.1459 Loop time of 52.2275 on 1 procs for 1000 steps with 4000 atoms Performance: 1.654 ns/day, 14.508 hours/ns, 19.147 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.977 | 51.977 | 51.977 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03972 | 0.03972 | 0.03972 | 0.0 | 0.08 Output | 4.15e-05 | 4.15e-05 | 4.15e-05 | 0.0 | 0.00 Modify | 0.19135 | 0.19135 | 0.19135 | 0.0 | 0.37 Other | | 0.01926 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314898.0 ave 314898 max 314898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314898 Ave neighs/atom = 78.724500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 309.846591309075, Press = 760.422062983374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17474.562 -17474.562 -17637.887 -17637.887 315.96321 315.96321 43952.995 43952.995 1169.1459 1169.1459 6000 -17474.861 -17474.861 -17635.439 -17635.439 310.64916 310.64916 43954.363 43954.363 1401.0203 1401.0203 Loop time of 51.7435 on 1 procs for 1000 steps with 4000 atoms Performance: 1.670 ns/day, 14.373 hours/ns, 19.326 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.496 | 51.496 | 51.496 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039515 | 0.039515 | 0.039515 | 0.0 | 0.08 Output | 3.31e-05 | 3.31e-05 | 3.31e-05 | 0.0 | 0.00 Modify | 0.18834 | 0.18834 | 0.18834 | 0.0 | 0.36 Other | | 0.01922 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315112.0 ave 315112 max 315112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315112 Ave neighs/atom = 78.778000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.338285857593, Press = 24.761475651338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17474.861 -17474.861 -17635.439 -17635.439 310.64916 310.64916 43954.363 43954.363 1401.0203 1401.0203 7000 -17469.375 -17469.375 -17634.158 -17634.158 318.78377 318.78377 43977.788 43977.788 530.84444 530.84444 Loop time of 50.3959 on 1 procs for 1000 steps with 4000 atoms Performance: 1.714 ns/day, 13.999 hours/ns, 19.843 timesteps/s 87.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.151 | 50.151 | 50.151 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042371 | 0.042371 | 0.042371 | 0.0 | 0.08 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.18293 | 0.18293 | 0.18293 | 0.0 | 0.36 Other | | 0.01934 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315088.0 ave 315088 max 315088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315088 Ave neighs/atom = 78.772000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.158838072519, Press = -3.15480552411694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17469.375 -17469.375 -17634.158 -17634.158 318.78377 318.78377 43977.788 43977.788 530.84444 530.84444 8000 -17473.342 -17473.342 -17636.398 -17636.398 315.4417 315.4417 44032.895 44032.895 -1735.8785 -1735.8785 Loop time of 49.7178 on 1 procs for 1000 steps with 4000 atoms Performance: 1.738 ns/day, 13.811 hours/ns, 20.114 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.447 | 49.447 | 49.447 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039656 | 0.039656 | 0.039656 | 0.0 | 0.08 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.21162 | 0.21162 | 0.21162 | 0.0 | 0.43 Other | | 0.01925 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314976.0 ave 314976 max 314976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314976 Ave neighs/atom = 78.744000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.010582752855, Press = -6.82558459162558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17473.342 -17473.342 -17636.398 -17636.398 315.4417 315.4417 44032.895 44032.895 -1735.8785 -1735.8785 9000 -17472.198 -17472.198 -17630.487 -17630.487 306.22038 306.22038 44066.486 44066.486 -2701.0762 -2701.0762 Loop time of 50.6595 on 1 procs for 1000 steps with 4000 atoms Performance: 1.706 ns/day, 14.072 hours/ns, 19.740 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.407 | 50.407 | 50.407 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039333 | 0.039333 | 0.039333 | 0.0 | 0.08 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.19344 | 0.19344 | 0.19344 | 0.0 | 0.38 Other | | 0.01979 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314680.0 ave 314680 max 314680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314680 Ave neighs/atom = 78.670000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.248548532668, Press = 12.6645309435463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17472.198 -17472.198 -17630.487 -17630.487 306.22038 306.22038 44066.486 44066.486 -2701.0762 -2701.0762 10000 -17472.342 -17472.342 -17633.714 -17633.714 312.18353 312.18353 43988.001 43988.001 12.929532 12.929532 Loop time of 48.0285 on 1 procs for 1000 steps with 4000 atoms Performance: 1.799 ns/day, 13.341 hours/ns, 20.821 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.771 | 47.771 | 47.771 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039359 | 0.039359 | 0.039359 | 0.0 | 0.08 Output | 4.34e-05 | 4.34e-05 | 4.34e-05 | 0.0 | 0.00 Modify | 0.19893 | 0.19893 | 0.19893 | 0.0 | 0.41 Other | | 0.01897 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314710.0 ave 314710 max 314710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314710 Ave neighs/atom = 78.677500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.221876656262, Press = 15.6062637846628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17472.342 -17472.342 -17633.714 -17633.714 312.18353 312.18353 43988.001 43988.001 12.929532 12.929532 11000 -17468.582 -17468.582 -17633.811 -17633.811 319.64581 319.64581 43978.123 43978.123 587.65901 587.65901 Loop time of 49.8742 on 1 procs for 1000 steps with 4000 atoms Performance: 1.732 ns/day, 13.854 hours/ns, 20.050 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.627 | 49.627 | 49.627 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059727 | 0.059727 | 0.059727 | 0.0 | 0.12 Output | 7.13e-05 | 7.13e-05 | 7.13e-05 | 0.0 | 0.00 Modify | 0.16823 | 0.16823 | 0.16823 | 0.0 | 0.34 Other | | 0.01917 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314882.0 ave 314882 max 314882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314882 Ave neighs/atom = 78.720500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.125464082718, Press = 7.62902181794239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17468.582 -17468.582 -17633.811 -17633.811 319.64581 319.64581 43978.123 43978.123 587.65901 587.65901 12000 -17475.374 -17475.374 -17634.883 -17634.883 308.58027 308.58027 43965.66 43965.66 814.80719 814.80719 Loop time of 48.0164 on 1 procs for 1000 steps with 4000 atoms Performance: 1.799 ns/day, 13.338 hours/ns, 20.826 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.779 | 47.779 | 47.779 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039773 | 0.039773 | 0.039773 | 0.0 | 0.08 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.17542 | 0.17542 | 0.17542 | 0.0 | 0.37 Other | | 0.02262 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315028.0 ave 315028 max 315028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315028 Ave neighs/atom = 78.757000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.321118531667, Press = 4.56393654586049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17475.374 -17475.374 -17634.883 -17634.883 308.58027 308.58027 43965.66 43965.66 814.80719 814.80719 13000 -17469.742 -17469.742 -17635.665 -17635.665 320.98977 320.98977 43982.443 43982.443 260.58471 260.58471 Loop time of 48.8064 on 1 procs for 1000 steps with 4000 atoms Performance: 1.770 ns/day, 13.557 hours/ns, 20.489 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.573 | 48.573 | 48.573 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046283 | 0.046283 | 0.046283 | 0.0 | 0.09 Output | 3.82e-05 | 3.82e-05 | 3.82e-05 | 0.0 | 0.00 Modify | 0.168 | 0.168 | 0.168 | 0.0 | 0.34 Other | | 0.01955 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314886.0 ave 314886 max 314886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314886 Ave neighs/atom = 78.721500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.388602289757, Press = -1.68208169829822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17469.742 -17469.742 -17635.665 -17635.665 320.98977 320.98977 43982.443 43982.443 260.58471 260.58471 14000 -17474.971 -17474.971 -17634.192 -17634.192 308.02373 308.02373 44033.502 44033.502 -1845.6773 -1845.6773 Loop time of 47.9591 on 1 procs for 1000 steps with 4000 atoms Performance: 1.802 ns/day, 13.322 hours/ns, 20.851 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.688 | 47.688 | 47.688 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060091 | 0.060091 | 0.060091 | 0.0 | 0.13 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.19132 | 0.19132 | 0.19132 | 0.0 | 0.40 Other | | 0.01921 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314966.0 ave 314966 max 314966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314966 Ave neighs/atom = 78.741500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.376353747909, Press = -3.93759892277451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17474.971 -17474.971 -17634.192 -17634.192 308.02373 308.02373 44033.502 44033.502 -1845.6773 -1845.6773 15000 -17474.067 -17474.067 -17633.808 -17633.808 309.02961 309.02961 44058.749 44058.749 -2716.9793 -2716.9793 Loop time of 49.1198 on 1 procs for 1000 steps with 4000 atoms Performance: 1.759 ns/day, 13.644 hours/ns, 20.358 timesteps/s 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.887 | 48.887 | 48.887 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040264 | 0.040264 | 0.040264 | 0.0 | 0.08 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.17262 | 0.17262 | 0.17262 | 0.0 | 0.35 Other | | 0.01965 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314776.0 ave 314776 max 314776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314776 Ave neighs/atom = 78.694000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.604829112015, Press = 3.92946845199627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17474.067 -17474.067 -17633.808 -17633.808 309.02961 309.02961 44058.749 44058.749 -2716.9793 -2716.9793 16000 -17471.421 -17471.421 -17632.626 -17632.626 311.86247 311.86247 43996.959 43996.959 -171.41211 -171.41211 Loop time of 48.979 on 1 procs for 1000 steps with 4000 atoms Performance: 1.764 ns/day, 13.605 hours/ns, 20.417 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.753 | 48.753 | 48.753 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039501 | 0.039501 | 0.039501 | 0.0 | 0.08 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.16775 | 0.16775 | 0.16775 | 0.0 | 0.34 Other | | 0.01917 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314654.0 ave 314654 max 314654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314654 Ave neighs/atom = 78.663500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.591186003445, Press = 4.30848079227964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17471.421 -17471.421 -17632.626 -17632.626 311.86247 311.86247 43996.959 43996.959 -171.41211 -171.41211 17000 -17472.846 -17472.846 -17634.731 -17634.731 313.17646 313.17646 43982.855 43982.855 130.66978 130.66978 Loop time of 51.2876 on 1 procs for 1000 steps with 4000 atoms Performance: 1.685 ns/day, 14.247 hours/ns, 19.498 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.024 | 51.024 | 51.024 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040822 | 0.040822 | 0.040822 | 0.0 | 0.08 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.1833 | 0.1833 | 0.1833 | 0.0 | 0.36 Other | | 0.03943 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314912.0 ave 314912 max 314912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314912 Ave neighs/atom = 78.728000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.654403779367, Press = 2.72806530753254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17472.846 -17472.846 -17634.731 -17634.731 313.17646 313.17646 43982.855 43982.855 130.66978 130.66978 18000 -17476.608 -17476.608 -17636.77 -17636.77 309.84455 309.84455 43977.059 43977.059 359.08428 359.08428 Loop time of 48.6794 on 1 procs for 1000 steps with 4000 atoms Performance: 1.775 ns/day, 13.522 hours/ns, 20.543 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.438 | 48.438 | 48.438 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03982 | 0.03982 | 0.03982 | 0.0 | 0.08 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.18257 | 0.18257 | 0.18257 | 0.0 | 0.38 Other | | 0.01924 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314990.0 ave 314990 max 314990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314990 Ave neighs/atom = 78.747500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.635402842852, Press = 1.60753293387764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17476.608 -17476.608 -17636.77 -17636.77 309.84455 309.84455 43977.059 43977.059 359.08428 359.08428 19000 -17475.558 -17475.558 -17635.087 -17635.087 308.61794 308.61794 43978.656 43978.656 341.36344 341.36344 Loop time of 47.2875 on 1 procs for 1000 steps with 4000 atoms Performance: 1.827 ns/day, 13.135 hours/ns, 21.147 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.01 | 47.01 | 47.01 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043872 | 0.043872 | 0.043872 | 0.0 | 0.09 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.21488 | 0.21488 | 0.21488 | 0.0 | 0.45 Other | | 0.01904 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314838.0 ave 314838 max 314838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314838 Ave neighs/atom = 78.709500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.554638868294, Press = -0.0505661053042825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17475.558 -17475.558 -17635.087 -17635.087 308.61794 308.61794 43978.656 43978.656 341.36344 341.36344 20000 -17469.453 -17469.453 -17631.897 -17631.897 314.2601 314.2601 44022.674 44022.674 -1115.3556 -1115.3556 Loop time of 47.5037 on 1 procs for 1000 steps with 4000 atoms Performance: 1.819 ns/day, 13.195 hours/ns, 21.051 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.276 | 47.276 | 47.276 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039564 | 0.039564 | 0.039564 | 0.0 | 0.08 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16879 | 0.16879 | 0.16879 | 0.0 | 0.36 Other | | 0.01911 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314934.0 ave 314934 max 314934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314934 Ave neighs/atom = 78.733500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.542409257907, Press = -0.126492754211943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17469.453 -17469.453 -17631.897 -17631.897 314.2601 314.2601 44022.674 44022.674 -1115.3556 -1115.3556 21000 -17475.587 -17475.587 -17637.472 -17637.472 313.17737 313.17737 44025.851 44025.851 -1630.8982 -1630.8982 Loop time of 47.9336 on 1 procs for 1000 steps with 4000 atoms Performance: 1.802 ns/day, 13.315 hours/ns, 20.862 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.706 | 47.706 | 47.706 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039668 | 0.039668 | 0.039668 | 0.0 | 0.08 Output | 6.06e-05 | 6.06e-05 | 6.06e-05 | 0.0 | 0.00 Modify | 0.16854 | 0.16854 | 0.16854 | 0.0 | 0.35 Other | | 0.01925 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314802.0 ave 314802 max 314802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314802 Ave neighs/atom = 78.700500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.63654596248, Press = 3.05735550659788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17475.587 -17475.587 -17637.472 -17637.472 313.17737 313.17737 44025.851 44025.851 -1630.8982 -1630.8982 22000 -17475.497 -17475.497 -17633.038 -17633.038 304.77501 304.77501 43980.373 43980.373 341.51714 341.51714 Loop time of 48.0601 on 1 procs for 1000 steps with 4000 atoms Performance: 1.798 ns/day, 13.350 hours/ns, 20.807 timesteps/s 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.821 | 47.821 | 47.821 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039638 | 0.039638 | 0.039638 | 0.0 | 0.08 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.18042 | 0.18042 | 0.18042 | 0.0 | 0.38 Other | | 0.01928 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314636.0 ave 314636 max 314636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314636 Ave neighs/atom = 78.659000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.611956690024, Press = 5.03475771346444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17475.497 -17475.497 -17633.038 -17633.038 304.77501 304.77501 43980.373 43980.373 341.51714 341.51714 23000 -17470.578 -17470.578 -17635.511 -17635.511 319.07397 319.07397 43952.765 43952.765 1420.353 1420.353 Loop time of 46.6344 on 1 procs for 1000 steps with 4000 atoms Performance: 1.853 ns/day, 12.954 hours/ns, 21.443 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.39 | 46.39 | 46.39 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039793 | 0.039793 | 0.039793 | 0.0 | 0.09 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.18548 | 0.18548 | 0.18548 | 0.0 | 0.40 Other | | 0.0192 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314918.0 ave 314918 max 314918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314918 Ave neighs/atom = 78.729500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.625273424697, Press = 2.99127230069219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17470.578 -17470.578 -17635.511 -17635.511 319.07397 319.07397 43952.765 43952.765 1420.353 1420.353 24000 -17473.78 -17473.78 -17635.841 -17635.841 313.51786 313.51786 43960.857 43960.857 1089.2999 1089.2999 Loop time of 47.1798 on 1 procs for 1000 steps with 4000 atoms Performance: 1.831 ns/day, 13.105 hours/ns, 21.196 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.926 | 46.926 | 46.926 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040877 | 0.040877 | 0.040877 | 0.0 | 0.09 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.19367 | 0.19367 | 0.19367 | 0.0 | 0.41 Other | | 0.0194 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314982.0 ave 314982 max 314982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314982 Ave neighs/atom = 78.745500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.621617984507, Press = 1.35949283288827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17473.78 -17473.78 -17635.841 -17635.841 313.51786 313.51786 43960.857 43960.857 1089.2999 1089.2999 25000 -17475.747 -17475.747 -17637.168 -17637.168 312.27968 312.27968 43966.475 43966.475 691.26431 691.26431 Loop time of 48.4629 on 1 procs for 1000 steps with 4000 atoms Performance: 1.783 ns/day, 13.462 hours/ns, 20.634 timesteps/s 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.221 | 48.221 | 48.221 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039887 | 0.039887 | 0.039887 | 0.0 | 0.08 Output | 3.3e-05 | 3.3e-05 | 3.3e-05 | 0.0 | 0.00 Modify | 0.18281 | 0.18281 | 0.18281 | 0.0 | 0.38 Other | | 0.0192 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314932.0 ave 314932 max 314932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314932 Ave neighs/atom = 78.733000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.663613669511, Press = 0.345635552646373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17475.747 -17475.747 -17637.168 -17637.168 312.27968 312.27968 43966.475 43966.475 691.26431 691.26431 26000 -17472.919 -17472.919 -17635.802 -17635.802 315.10746 315.10746 43991.137 43991.137 -130.25344 -130.25344 Loop time of 47.595 on 1 procs for 1000 steps with 4000 atoms Performance: 1.815 ns/day, 13.221 hours/ns, 21.011 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.364 | 47.364 | 47.364 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039655 | 0.039655 | 0.039655 | 0.0 | 0.08 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.17212 | 0.17212 | 0.17212 | 0.0 | 0.36 Other | | 0.01921 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314966.0 ave 314966 max 314966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314966 Ave neighs/atom = 78.741500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.583854670149, Press = 0.597950584458435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17472.919 -17472.919 -17635.802 -17635.802 315.10746 315.10746 43991.137 43991.137 -130.25344 -130.25344 27000 -17474.75 -17474.75 -17632.406 -17632.406 304.99743 304.99743 44021.22 44021.22 -1256.7287 -1256.7287 Loop time of 45.458 on 1 procs for 1000 steps with 4000 atoms Performance: 1.901 ns/day, 12.627 hours/ns, 21.998 timesteps/s 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.229 | 45.229 | 45.229 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039672 | 0.039672 | 0.039672 | 0.0 | 0.09 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.17039 | 0.17039 | 0.17039 | 0.0 | 0.37 Other | | 0.01905 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314924.0 ave 314924 max 314924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314924 Ave neighs/atom = 78.731000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.543452887363, Press = 0.503535136306664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17474.75 -17474.75 -17632.406 -17632.406 304.99743 304.99743 44021.22 44021.22 -1256.7287 -1256.7287 28000 -17473.476 -17473.476 -17634.176 -17634.176 310.88544 310.88544 44022.96 44022.96 -1350.9538 -1350.9538 Loop time of 46.7597 on 1 procs for 1000 steps with 4000 atoms Performance: 1.848 ns/day, 12.989 hours/ns, 21.386 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.526 | 46.526 | 46.526 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039363 | 0.039363 | 0.039363 | 0.0 | 0.08 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.1747 | 0.1747 | 0.1747 | 0.0 | 0.37 Other | | 0.01922 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314924.0 ave 314924 max 314924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314924 Ave neighs/atom = 78.731000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.625294331602, Press = 2.85123379586415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17473.476 -17473.476 -17634.176 -17634.176 310.88544 310.88544 44022.96 44022.96 -1350.9538 -1350.9538 29000 -17470.533 -17470.533 -17633.836 -17633.836 315.92069 315.92069 43963.17 43963.17 1114.4151 1114.4151 Loop time of 45.8661 on 1 procs for 1000 steps with 4000 atoms Performance: 1.884 ns/day, 12.741 hours/ns, 21.803 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.62 | 45.62 | 45.62 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039763 | 0.039763 | 0.039763 | 0.0 | 0.09 Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00 Modify | 0.18742 | 0.18742 | 0.18742 | 0.0 | 0.41 Other | | 0.01895 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314782.0 ave 314782 max 314782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314782 Ave neighs/atom = 78.695500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.617804268159, Press = 3.82527809786512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17470.533 -17470.533 -17633.836 -17633.836 315.92069 315.92069 43963.17 43963.17 1114.4151 1114.4151 30000 -17476.427 -17476.427 -17636.223 -17636.223 309.13589 309.13589 43936.693 43936.693 1915.1614 1915.1614 Loop time of 45.8595 on 1 procs for 1000 steps with 4000 atoms Performance: 1.884 ns/day, 12.739 hours/ns, 21.806 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.63 | 45.63 | 45.63 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039988 | 0.039988 | 0.039988 | 0.0 | 0.09 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.17017 | 0.17017 | 0.17017 | 0.0 | 0.37 Other | | 0.01949 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315036.0 ave 315036 max 315036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315036 Ave neighs/atom = 78.759000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.519807783109, Press = 1.29824205389865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17476.427 -17476.427 -17636.223 -17636.223 309.13589 309.13589 43936.693 43936.693 1915.1614 1915.1614 31000 -17476.502 -17476.502 -17638.129 -17638.129 312.67845 312.67845 43974.183 43974.183 241.79781 241.79781 Loop time of 45.9883 on 1 procs for 1000 steps with 4000 atoms Performance: 1.879 ns/day, 12.775 hours/ns, 21.745 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.762 | 45.762 | 45.762 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039649 | 0.039649 | 0.039649 | 0.0 | 0.09 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.16722 | 0.16722 | 0.16722 | 0.0 | 0.36 Other | | 0.01916 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314986.0 ave 314986 max 314986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314986 Ave neighs/atom = 78.746500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.483403463565, Press = 0.42021126727062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17476.502 -17476.502 -17638.129 -17638.129 312.67845 312.67845 43974.183 43974.183 241.79781 241.79781 32000 -17473.015 -17473.015 -17637.936 -17637.936 319.05046 319.05046 43986.74 43986.74 -86.176522 -86.176522 Loop time of 45.651 on 1 procs for 1000 steps with 4000 atoms Performance: 1.893 ns/day, 12.681 hours/ns, 21.905 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.426 | 45.426 | 45.426 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039379 | 0.039379 | 0.039379 | 0.0 | 0.09 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16656 | 0.16656 | 0.16656 | 0.0 | 0.36 Other | | 0.01905 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314828.0 ave 314828 max 314828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314828 Ave neighs/atom = 78.707000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.453322697204, Press = 0.394662305075024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17473.015 -17473.015 -17637.936 -17637.936 319.05046 319.05046 43986.74 43986.74 -86.176522 -86.176522 33000 -17475.325 -17475.325 -17635.554 -17635.554 309.9726 309.9726 43986.297 43986.297 -12.279017 -12.279017 Loop time of 45.4338 on 1 procs for 1000 steps with 4000 atoms Performance: 1.902 ns/day, 12.620 hours/ns, 22.010 timesteps/s 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.189 | 45.189 | 45.189 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059145 | 0.059145 | 0.059145 | 0.0 | 0.13 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.16689 | 0.16689 | 0.16689 | 0.0 | 0.37 Other | | 0.01904 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314736.0 ave 314736 max 314736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314736 Ave neighs/atom = 78.684000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.459906766383, Press = 0.769420417380447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17475.325 -17475.325 -17635.554 -17635.554 309.9726 309.9726 43986.297 43986.297 -12.279017 -12.279017 34000 -17472.654 -17472.654 -17636.719 -17636.719 317.39532 317.39532 43993.932 43993.932 -303.46037 -303.46037 Loop time of 46.0913 on 1 procs for 1000 steps with 4000 atoms Performance: 1.875 ns/day, 12.803 hours/ns, 21.696 timesteps/s 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.861 | 45.861 | 45.861 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039509 | 0.039509 | 0.039509 | 0.0 | 0.09 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.17114 | 0.17114 | 0.17114 | 0.0 | 0.37 Other | | 0.0193 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314880.0 ave 314880 max 314880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314880 Ave neighs/atom = 78.720000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.461500020908, Press = 0.306072608560536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17472.654 -17472.654 -17636.719 -17636.719 317.39532 317.39532 43993.932 43993.932 -303.46037 -303.46037 35000 -17476.634 -17476.634 -17636.363 -17636.363 309.00682 309.00682 44006.098 44006.098 -884.82799 -884.82799 Loop time of 45.4897 on 1 procs for 1000 steps with 4000 atoms Performance: 1.899 ns/day, 12.636 hours/ns, 21.983 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.263 | 45.263 | 45.263 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03985 | 0.03985 | 0.03985 | 0.0 | 0.09 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16721 | 0.16721 | 0.16721 | 0.0 | 0.37 Other | | 0.01915 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314818.0 ave 314818 max 314818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314818 Ave neighs/atom = 78.704500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.446833278186, Press = 0.749865544051533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17476.634 -17476.634 -17636.363 -17636.363 309.00682 309.00682 44006.098 44006.098 -884.82799 -884.82799 36000 -17473.975 -17473.975 -17635.768 -17635.768 312.99857 312.99857 44001.261 44001.261 -581.26803 -581.26803 Loop time of 46.4205 on 1 procs for 1000 steps with 4000 atoms Performance: 1.861 ns/day, 12.895 hours/ns, 21.542 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.193 | 46.193 | 46.193 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040118 | 0.040118 | 0.040118 | 0.0 | 0.09 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16829 | 0.16829 | 0.16829 | 0.0 | 0.36 Other | | 0.01938 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314852.0 ave 314852 max 314852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314852 Ave neighs/atom = 78.713000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.40256876963, Press = 1.44494692971766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17473.975 -17473.975 -17635.768 -17635.768 312.99857 312.99857 44001.261 44001.261 -581.26803 -581.26803 37000 -17470.346 -17470.346 -17633.652 -17633.652 315.92558 315.92558 43948.842 43948.842 1632.0795 1632.0795 Loop time of 46.4609 on 1 procs for 1000 steps with 4000 atoms Performance: 1.860 ns/day, 12.906 hours/ns, 21.523 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.205 | 46.205 | 46.205 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040268 | 0.040268 | 0.040268 | 0.0 | 0.09 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.19658 | 0.19658 | 0.19658 | 0.0 | 0.42 Other | | 0.01927 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314892.0 ave 314892 max 314892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314892 Ave neighs/atom = 78.723000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.345911474411, Press = 1.72019614440685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17470.346 -17470.346 -17633.652 -17633.652 315.92558 315.92558 43948.842 43948.842 1632.0795 1632.0795 38000 -17468.7 -17468.7 -17633.442 -17633.442 318.70487 318.70487 43936.302 43936.302 2087.0565 2087.0565 Loop time of 46.0416 on 1 procs for 1000 steps with 4000 atoms Performance: 1.877 ns/day, 12.789 hours/ns, 21.719 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.814 | 45.814 | 45.814 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039559 | 0.039559 | 0.039559 | 0.0 | 0.09 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.1684 | 0.1684 | 0.1684 | 0.0 | 0.37 Other | | 0.0195 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314984.0 ave 314984 max 314984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314984 Ave neighs/atom = 78.746000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.347901033153, Press = -0.751434531976011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17468.7 -17468.7 -17633.442 -17633.442 318.70487 318.70487 43936.302 43936.302 2087.0565 2087.0565 39000 -17474.309 -17474.309 -17633.187 -17633.187 307.35918 307.35918 43997.669 43997.669 -533.85421 -533.85421 Loop time of 45.5543 on 1 procs for 1000 steps with 4000 atoms Performance: 1.897 ns/day, 12.654 hours/ns, 21.952 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.33 | 45.33 | 45.33 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039656 | 0.039656 | 0.039656 | 0.0 | 0.09 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.16582 | 0.16582 | 0.16582 | 0.0 | 0.36 Other | | 0.01911 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315164.0 ave 315164 max 315164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315164 Ave neighs/atom = 78.791000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.36744832241, Press = -0.832599150372131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17474.309 -17474.309 -17633.187 -17633.187 307.35918 307.35918 43997.669 43997.669 -533.85421 -533.85421 40000 -17468.82 -17468.82 -17632.387 -17632.387 316.4318 316.4318 44015.311 44015.311 -898.21112 -898.21112 Loop time of 46.0734 on 1 procs for 1000 steps with 4000 atoms Performance: 1.875 ns/day, 12.798 hours/ns, 21.705 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.846 | 45.846 | 45.846 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03942 | 0.03942 | 0.03942 | 0.0 | 0.09 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.16904 | 0.16904 | 0.16904 | 0.0 | 0.37 Other | | 0.01902 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314956.0 ave 314956 max 314956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314956 Ave neighs/atom = 78.739000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.411406151996, Press = 0.429797228734261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17468.82 -17468.82 -17632.387 -17632.387 316.4318 316.4318 44015.311 44015.311 -898.21112 -898.21112 41000 -17471.199 -17471.199 -17635.683 -17635.683 318.20657 318.20657 43998.781 43998.781 -321.98544 -321.98544 Loop time of 45.9898 on 1 procs for 1000 steps with 4000 atoms Performance: 1.879 ns/day, 12.775 hours/ns, 21.744 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.757 | 45.757 | 45.757 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039733 | 0.039733 | 0.039733 | 0.0 | 0.09 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.17409 | 0.17409 | 0.17409 | 0.0 | 0.38 Other | | 0.01912 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314816.0 ave 314816 max 314816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314816 Ave neighs/atom = 78.704000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.399386517618, Press = 1.09140715462805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17471.199 -17471.199 -17635.683 -17635.683 318.20657 318.20657 43998.781 43998.781 -321.98544 -321.98544 42000 -17473.362 -17473.362 -17635.176 -17635.176 313.04093 313.04093 43975.556 43975.556 507.25971 507.25971 Loop time of 46.1259 on 1 procs for 1000 steps with 4000 atoms Performance: 1.873 ns/day, 12.813 hours/ns, 21.680 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.9 | 45.9 | 45.9 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039544 | 0.039544 | 0.039544 | 0.0 | 0.09 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.16708 | 0.16708 | 0.16708 | 0.0 | 0.36 Other | | 0.01924 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314834.0 ave 314834 max 314834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314834 Ave neighs/atom = 78.708500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.385893356422, Press = 1.15053925437947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17473.362 -17473.362 -17635.176 -17635.176 313.04093 313.04093 43975.556 43975.556 507.25971 507.25971 43000 -17476.238 -17476.238 -17636.992 -17636.992 310.99026 310.99026 43950.428 43950.428 1502.3454 1502.3454 Loop time of 45.5058 on 1 procs for 1000 steps with 4000 atoms Performance: 1.899 ns/day, 12.640 hours/ns, 21.975 timesteps/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.263 | 45.263 | 45.263 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039483 | 0.039483 | 0.039483 | 0.0 | 0.09 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.1677 | 0.1677 | 0.1677 | 0.0 | 0.37 Other | | 0.03577 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314876.0 ave 314876 max 314876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314876 Ave neighs/atom = 78.719000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.361895146894, Press = -0.0801899569238225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17476.238 -17476.238 -17636.992 -17636.992 310.99026 310.99026 43950.428 43950.428 1502.3454 1502.3454 44000 -17470.453 -17470.453 -17633.498 -17633.498 315.42044 315.42044 44002.58 44002.58 -458.378 -458.378 Loop time of 45.5632 on 1 procs for 1000 steps with 4000 atoms Performance: 1.896 ns/day, 12.656 hours/ns, 21.948 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.318 | 45.318 | 45.318 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039364 | 0.039364 | 0.039364 | 0.0 | 0.09 Output | 5.94e-05 | 5.94e-05 | 5.94e-05 | 0.0 | 0.00 Modify | 0.18671 | 0.18671 | 0.18671 | 0.0 | 0.41 Other | | 0.01942 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314898.0 ave 314898 max 314898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314898 Ave neighs/atom = 78.724500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.331164406647, Press = -0.722686754511763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17470.453 -17470.453 -17633.498 -17633.498 315.42044 315.42044 44002.58 44002.58 -458.378 -458.378 45000 -17478.542 -17478.542 -17637.665 -17637.665 307.83322 307.83322 44029.239 44029.239 -1913.7215 -1913.7215 Loop time of 46.6863 on 1 procs for 1000 steps with 4000 atoms Performance: 1.851 ns/day, 12.968 hours/ns, 21.420 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.46 | 46.46 | 46.46 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039777 | 0.039777 | 0.039777 | 0.0 | 0.09 Output | 4.12e-05 | 4.12e-05 | 4.12e-05 | 0.0 | 0.00 Modify | 0.16722 | 0.16722 | 0.16722 | 0.0 | 0.36 Other | | 0.01915 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314890.0 ave 314890 max 314890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314890 Ave neighs/atom = 78.722500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 43987.7386369735 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0