# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.8510001525282864*${_u_distance} variable latticeconst_converted equal 2.8510001525282864*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85100015252829 Lattice spacing in x,y,z = 2.8510002 2.8510002 2.8510002 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.510002 28.510002 28.510002) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_AsadiZaeemNouranian_2015_Fe__MO_492310898779_000 pair_coeff * * Fe #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23173.504770342 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.504770342/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.504770342/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.504770342/(1*1*${_u_distance}) variable V0_metal equal 23173.504770342/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23173.504770342*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23173.504770342 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8509.4198 -8509.4198 -8579.9993 -8579.9993 273.15 273.15 23173.505 23173.505 3253.1789 3253.1789 1000 -8436.4123 -8436.4123 -8505.2928 -8505.2928 266.57458 266.57458 23341.723 23341.723 1452.1717 1452.1717 Loop time of 40.6864 on 1 procs for 1000 steps with 2000 atoms Performance: 2.124 ns/day, 11.302 hours/ns, 24.578 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.544 | 40.544 | 40.544 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046178 | 0.046178 | 0.046178 | 0.0 | 0.11 Output | 4.06e-05 | 4.06e-05 | 4.06e-05 | 0.0 | 0.00 Modify | 0.085628 | 0.085628 | 0.085628 | 0.0 | 0.21 Other | | 0.0105 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128000.0 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8436.4123 -8436.4123 -8505.2928 -8505.2928 266.57458 266.57458 23341.723 23341.723 1452.1717 1452.1717 2000 -8435.7178 -8435.7178 -8504.2739 -8504.2739 265.31902 265.31902 23391.334 23391.334 -1832.7747 -1832.7747 Loop time of 41.9891 on 1 procs for 1000 steps with 2000 atoms Performance: 2.058 ns/day, 11.664 hours/ns, 23.816 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.791 | 41.791 | 41.791 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065556 | 0.065556 | 0.065556 | 0.0 | 0.16 Output | 4.09e-05 | 4.09e-05 | 4.09e-05 | 0.0 | 0.00 Modify | 0.1223 | 0.1223 | 0.1223 | 0.0 | 0.29 Other | | 0.01059 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128342.0 ave 128342 max 128342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128342 Ave neighs/atom = 64.171000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8435.7178 -8435.7178 -8504.2739 -8504.2739 265.31902 265.31902 23391.334 23391.334 -1832.7747 -1832.7747 3000 -8437.5191 -8437.5191 -8511.3034 -8511.3034 285.55292 285.55292 23377.447 23377.447 -1589.4611 -1589.4611 Loop time of 38.1895 on 1 procs for 1000 steps with 2000 atoms Performance: 2.262 ns/day, 10.608 hours/ns, 26.185 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.03 | 38.03 | 38.03 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025368 | 0.025368 | 0.025368 | 0.0 | 0.07 Output | 3.99e-05 | 3.99e-05 | 3.99e-05 | 0.0 | 0.00 Modify | 0.12367 | 0.12367 | 0.12367 | 0.0 | 0.32 Other | | 0.01057 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128220.0 ave 128220 max 128220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128220 Ave neighs/atom = 64.110000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8437.5191 -8437.5191 -8511.3034 -8511.3034 285.55292 285.55292 23377.447 23377.447 -1589.4611 -1589.4611 4000 -8435.3336 -8435.3336 -8503.3227 -8503.3227 263.12478 263.12478 23362.575 23362.575 317.94997 317.94997 Loop time of 41.0972 on 1 procs for 1000 steps with 2000 atoms Performance: 2.102 ns/day, 11.416 hours/ns, 24.333 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.96 | 40.96 | 40.96 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025248 | 0.025248 | 0.025248 | 0.0 | 0.06 Output | 4.01e-05 | 4.01e-05 | 4.01e-05 | 0.0 | 0.00 Modify | 0.1012 | 0.1012 | 0.1012 | 0.0 | 0.25 Other | | 0.01044 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128180.0 ave 128180 max 128180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128180 Ave neighs/atom = 64.090000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8435.3336 -8435.3336 -8503.3227 -8503.3227 263.12478 263.12478 23362.575 23362.575 317.94997 317.94997 5000 -8437.6135 -8437.6135 -8510.4485 -8510.4485 281.87913 281.87913 23353.538 23353.538 226.04103 226.04103 Loop time of 41.0562 on 1 procs for 1000 steps with 2000 atoms Performance: 2.104 ns/day, 11.404 hours/ns, 24.357 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.917 | 40.917 | 40.917 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025229 | 0.025229 | 0.025229 | 0.0 | 0.06 Output | 5.09e-05 | 5.09e-05 | 5.09e-05 | 0.0 | 0.00 Modify | 0.10305 | 0.10305 | 0.10305 | 0.0 | 0.25 Other | | 0.01036 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128276.0 ave 128276 max 128276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128276 Ave neighs/atom = 64.138000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 268.459932344586, Press = -185.081098169235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8437.6135 -8437.6135 -8510.4485 -8510.4485 281.87913 281.87913 23353.538 23353.538 226.04103 226.04103 6000 -8435.6128 -8435.6128 -8504.6736 -8504.6736 267.27236 267.27236 23351.755 23351.755 1189.9062 1189.9062 Loop time of 40.2752 on 1 procs for 1000 steps with 2000 atoms Performance: 2.145 ns/day, 11.188 hours/ns, 24.829 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.154 | 40.154 | 40.154 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025358 | 0.025358 | 0.025358 | 0.0 | 0.06 Output | 2.64e-05 | 2.64e-05 | 2.64e-05 | 0.0 | 0.00 Modify | 0.085012 | 0.085012 | 0.085012 | 0.0 | 0.21 Other | | 0.0105 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128182.0 ave 128182 max 128182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128182 Ave neighs/atom = 64.091000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.236760856894, Press = -19.429138154717 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8435.6128 -8435.6128 -8504.6736 -8504.6736 267.27236 267.27236 23351.755 23351.755 1189.9062 1189.9062 7000 -8438.1643 -8438.1643 -8507.9067 -8507.9067 269.91049 269.91049 23351.705 23351.705 564.22774 564.22774 Loop time of 40.5891 on 1 procs for 1000 steps with 2000 atoms Performance: 2.129 ns/day, 11.275 hours/ns, 24.637 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.428 | 40.428 | 40.428 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025518 | 0.025518 | 0.025518 | 0.0 | 0.06 Output | 2.37e-05 | 2.37e-05 | 2.37e-05 | 0.0 | 0.00 Modify | 0.12493 | 0.12493 | 0.12493 | 0.0 | 0.31 Other | | 0.01073 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128254.0 ave 128254 max 128254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128254 Ave neighs/atom = 64.127000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 271.525715807129, Press = 16.7176873713606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8438.1643 -8438.1643 -8507.9067 -8507.9067 269.91049 269.91049 23351.705 23351.705 564.22774 564.22774 8000 -8436.4822 -8436.4822 -8504.7114 -8504.7114 264.05391 264.05391 23378.377 23378.377 -826.90378 -826.90378 Loop time of 40.9395 on 1 procs for 1000 steps with 2000 atoms Performance: 2.110 ns/day, 11.372 hours/ns, 24.426 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.769 | 40.769 | 40.769 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045252 | 0.045252 | 0.045252 | 0.0 | 0.11 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.11511 | 0.11511 | 0.11511 | 0.0 | 0.28 Other | | 0.01047 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128212.0 ave 128212 max 128212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128212 Ave neighs/atom = 64.106000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.023407180249, Press = 9.49495030974744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8436.4822 -8436.4822 -8504.7114 -8504.7114 264.05391 264.05391 23378.377 23378.377 -826.90378 -826.90378 9000 -8433.1559 -8433.1559 -8503.5384 -8503.5384 272.38756 272.38756 23419.15 23419.15 -3371.3285 -3371.3285 Loop time of 40.5441 on 1 procs for 1000 steps with 2000 atoms Performance: 2.131 ns/day, 11.262 hours/ns, 24.665 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.363 | 40.363 | 40.363 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045358 | 0.045358 | 0.045358 | 0.0 | 0.11 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.10487 | 0.10487 | 0.10487 | 0.0 | 0.26 Other | | 0.03056 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128222.0 ave 128222 max 128222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128222 Ave neighs/atom = 64.111000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.311548202104, Press = -6.97099673043317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8433.1559 -8433.1559 -8503.5384 -8503.5384 272.38756 272.38756 23419.15 23419.15 -3371.3285 -3371.3285 10000 -8436.2143 -8436.2143 -8506.771 -8506.771 273.06172 273.06172 23377.738 23377.738 -983.91926 -983.91926 Loop time of 40.0715 on 1 procs for 1000 steps with 2000 atoms Performance: 2.156 ns/day, 11.131 hours/ns, 24.955 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.923 | 39.923 | 39.923 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032994 | 0.032994 | 0.032994 | 0.0 | 0.08 Output | 2.29e-05 | 2.29e-05 | 2.29e-05 | 0.0 | 0.00 Modify | 0.10465 | 0.10465 | 0.10465 | 0.0 | 0.26 Other | | 0.01045 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128200.0 ave 128200 max 128200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128200 Ave neighs/atom = 64.100000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.885253302768, Press = -15.4402965226709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8436.2143 -8436.2143 -8506.771 -8506.771 273.06172 273.06172 23377.738 23377.738 -983.91926 -983.91926 11000 -8435.6785 -8435.6785 -8506.7134 -8506.7134 274.91268 274.91268 23357.081 23357.081 534.60821 534.60821 Loop time of 41.2662 on 1 procs for 1000 steps with 2000 atoms Performance: 2.094 ns/day, 11.463 hours/ns, 24.233 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.132 | 41.132 | 41.132 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037747 | 0.037747 | 0.037747 | 0.0 | 0.09 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.085189 | 0.085189 | 0.085189 | 0.0 | 0.21 Other | | 0.01084 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128230.0 ave 128230 max 128230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128230 Ave neighs/atom = 64.115000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.810522543667, Press = -4.74900435057932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8435.6785 -8435.6785 -8506.7134 -8506.7134 274.91268 274.91268 23357.081 23357.081 534.60821 534.60821 12000 -8437.1271 -8437.1271 -8506.8334 -8506.8334 269.77072 269.77072 23343.561 23343.561 1262.9597 1262.9597 Loop time of 39.7936 on 1 procs for 1000 steps with 2000 atoms Performance: 2.171 ns/day, 11.054 hours/ns, 25.130 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.66 | 39.66 | 39.66 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025433 | 0.025433 | 0.025433 | 0.0 | 0.06 Output | 2.03e-05 | 2.03e-05 | 2.03e-05 | 0.0 | 0.00 Modify | 0.0852 | 0.0852 | 0.0852 | 0.0 | 0.21 Other | | 0.02293 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128272.0 ave 128272 max 128272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128272 Ave neighs/atom = 64.136000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.913055218699, Press = -1.46592207556998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8437.1271 -8437.1271 -8506.8334 -8506.8334 269.77072 269.77072 23343.561 23343.561 1262.9597 1262.9597 13000 -8434.7363 -8434.7363 -8505.1161 -8505.1161 272.37732 272.37732 23344.501 23344.501 1546.5518 1546.5518 Loop time of 42.2271 on 1 procs for 1000 steps with 2000 atoms Performance: 2.046 ns/day, 11.730 hours/ns, 23.681 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.053 | 42.053 | 42.053 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055148 | 0.055148 | 0.055148 | 0.0 | 0.13 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.10892 | 0.10892 | 0.10892 | 0.0 | 0.26 Other | | 0.01041 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128220.0 ave 128220 max 128220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128220 Ave neighs/atom = 64.110000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.958265961161, Press = 2.71630080381543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8434.7363 -8434.7363 -8505.1161 -8505.1161 272.37732 272.37732 23344.501 23344.501 1546.5518 1546.5518 14000 -8434.7074 -8434.7074 -8506.4276 -8506.4276 277.56447 277.56447 23379.388 23379.388 -1163.0527 -1163.0527 Loop time of 40.4804 on 1 procs for 1000 steps with 2000 atoms Performance: 2.134 ns/day, 11.245 hours/ns, 24.703 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.339 | 40.339 | 40.339 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025438 | 0.025438 | 0.025438 | 0.0 | 0.06 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.10507 | 0.10507 | 0.10507 | 0.0 | 0.26 Other | | 0.01053 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128280.0 ave 128280 max 128280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128280 Ave neighs/atom = 64.140000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.080199917563, Press = 6.44458175130512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8434.7074 -8434.7074 -8506.4276 -8506.4276 277.56447 277.56447 23379.388 23379.388 -1163.0527 -1163.0527 15000 -8438.5248 -8438.5248 -8506.0721 -8506.0721 261.41519 261.41519 23412.353 23412.353 -3576.0832 -3576.0832 Loop time of 43.7876 on 1 procs for 1000 steps with 2000 atoms Performance: 1.973 ns/day, 12.163 hours/ns, 22.837 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.597 | 43.597 | 43.597 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02569 | 0.02569 | 0.02569 | 0.0 | 0.06 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.1539 | 0.1539 | 0.1539 | 0.0 | 0.35 Other | | 0.01058 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128300.0 ave 128300 max 128300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128300 Ave neighs/atom = 64.150000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.222098898207, Press = 1.11342853110997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8438.5248 -8438.5248 -8506.0721 -8506.0721 261.41519 261.41519 23412.353 23412.353 -3576.0832 -3576.0832 16000 -8435.3171 -8435.3171 -8506.3128 -8506.3128 274.76075 274.76075 23390.126 23390.126 -1807.8384 -1807.8384 Loop time of 42.6714 on 1 procs for 1000 steps with 2000 atoms Performance: 2.025 ns/day, 11.853 hours/ns, 23.435 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.525 | 42.525 | 42.525 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030218 | 0.030218 | 0.030218 | 0.0 | 0.07 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.085593 | 0.085593 | 0.085593 | 0.0 | 0.20 Other | | 0.03059 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128210.0 ave 128210 max 128210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128210 Ave neighs/atom = 64.105000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.194567110051, Press = -6.71682780332457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8435.3171 -8435.3171 -8506.3128 -8506.3128 274.76075 274.76075 23390.126 23390.126 -1807.8384 -1807.8384 17000 -8436.3523 -8436.3523 -8507.9918 -8507.9918 277.25217 277.25217 23356.224 23356.224 222.30619 222.30619 Loop time of 43.8808 on 1 procs for 1000 steps with 2000 atoms Performance: 1.969 ns/day, 12.189 hours/ns, 22.789 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.699 | 43.699 | 43.699 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025312 | 0.025312 | 0.025312 | 0.0 | 0.06 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.14553 | 0.14553 | 0.14553 | 0.0 | 0.33 Other | | 0.01092 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128232.0 ave 128232 max 128232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128232 Ave neighs/atom = 64.116000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.390602000858, Press = -5.81794114749481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8436.3523 -8436.3523 -8507.9918 -8507.9918 277.25217 277.25217 23356.224 23356.224 222.30619 222.30619 18000 -8432.6765 -8432.6765 -8505.785 -8505.785 282.93724 282.93724 23340.57 23340.57 1753.1254 1753.1254 Loop time of 39.9749 on 1 procs for 1000 steps with 2000 atoms Performance: 2.161 ns/day, 11.104 hours/ns, 25.016 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.814 | 39.814 | 39.814 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025138 | 0.025138 | 0.025138 | 0.0 | 0.06 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.12512 | 0.12512 | 0.12512 | 0.0 | 0.31 Other | | 0.01057 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128230.0 ave 128230 max 128230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128230 Ave neighs/atom = 64.115000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.425752968981, Press = -0.851355821659497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8432.6765 -8432.6765 -8505.785 -8505.785 282.93724 282.93724 23340.57 23340.57 1753.1254 1753.1254 19000 -8437.8192 -8437.8192 -8508.6289 -8508.6289 274.04088 274.04088 23344.459 23344.459 1022.3268 1022.3268 Loop time of 39.5061 on 1 procs for 1000 steps with 2000 atoms Performance: 2.187 ns/day, 10.974 hours/ns, 25.313 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.284 | 39.284 | 39.284 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066267 | 0.066267 | 0.066267 | 0.0 | 0.17 Output | 2.66e-05 | 2.66e-05 | 2.66e-05 | 0.0 | 0.00 Modify | 0.14535 | 0.14535 | 0.14535 | 0.0 | 0.37 Other | | 0.01057 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128288.0 ave 128288 max 128288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128288 Ave neighs/atom = 64.144000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.591905498164, Press = 1.16277501998775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8437.8192 -8437.8192 -8508.6289 -8508.6289 274.04088 274.04088 23344.459 23344.459 1022.3268 1022.3268 20000 -8434.7183 -8434.7183 -8504.8305 -8504.8305 271.34132 271.34132 23366.404 23366.404 37.86893 37.86893 Loop time of 42.0766 on 1 procs for 1000 steps with 2000 atoms Performance: 2.053 ns/day, 11.688 hours/ns, 23.766 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.907 | 41.907 | 41.907 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025942 | 0.025942 | 0.025942 | 0.0 | 0.06 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.13279 | 0.13279 | 0.13279 | 0.0 | 0.32 Other | | 0.0105 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128262.0 ave 128262 max 128262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128262 Ave neighs/atom = 64.131000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.556950412704, Press = 0.865952329672477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8434.7183 -8434.7183 -8504.8305 -8504.8305 271.34132 271.34132 23366.404 23366.404 37.86893 37.86893 21000 -8436.1621 -8436.1621 -8506.3225 -8506.3225 271.52795 271.52795 23366.157 23366.157 -335.20128 -335.20128 Loop time of 42.3569 on 1 procs for 1000 steps with 2000 atoms Performance: 2.040 ns/day, 11.766 hours/ns, 23.609 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.187 | 42.187 | 42.187 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053132 | 0.053132 | 0.053132 | 0.0 | 0.13 Output | 5.07e-05 | 5.07e-05 | 5.07e-05 | 0.0 | 0.00 Modify | 0.08606 | 0.08606 | 0.08606 | 0.0 | 0.20 Other | | 0.03064 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128240.0 ave 128240 max 128240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128240 Ave neighs/atom = 64.120000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.542872945758, Press = -1.02812635841874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8436.1621 -8436.1621 -8506.3225 -8506.3225 271.52795 271.52795 23366.157 23366.157 -335.20128 -335.20128 22000 -8434.6695 -8434.6695 -8504.8259 -8504.8259 271.5127 271.5127 23366.171 23366.171 45.38116 45.38116 Loop time of 41.0633 on 1 procs for 1000 steps with 2000 atoms Performance: 2.104 ns/day, 11.406 hours/ns, 24.353 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.919 | 40.919 | 40.919 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026492 | 0.026492 | 0.026492 | 0.0 | 0.06 Output | 2.57e-05 | 2.57e-05 | 2.57e-05 | 0.0 | 0.00 Modify | 0.10752 | 0.10752 | 0.10752 | 0.0 | 0.26 Other | | 0.01041 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128218.0 ave 128218 max 128218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128218 Ave neighs/atom = 64.109000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.520270761165, Press = -0.706496818637206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8434.6695 -8434.6695 -8504.8259 -8504.8259 271.5127 271.5127 23366.171 23366.171 45.38116 45.38116 23000 -8438.0794 -8438.0794 -8507.8294 -8507.8294 269.93977 269.93977 23366.457 23366.457 -435.48 -435.48 Loop time of 41.1782 on 1 procs for 1000 steps with 2000 atoms Performance: 2.098 ns/day, 11.438 hours/ns, 24.285 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.028 | 41.028 | 41.028 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025053 | 0.025053 | 0.025053 | 0.0 | 0.06 Output | 2.37e-05 | 2.37e-05 | 2.37e-05 | 0.0 | 0.00 Modify | 0.11499 | 0.11499 | 0.11499 | 0.0 | 0.28 Other | | 0.01029 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128272.0 ave 128272 max 128272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128272 Ave neighs/atom = 64.136000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.429738424878, Press = -0.713597636058161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8438.0794 -8438.0794 -8507.8294 -8507.8294 269.93977 269.93977 23366.457 23366.457 -435.48 -435.48 24000 -8435.7335 -8435.7335 -8507.3115 -8507.3115 277.0143 277.0143 23371.687 23371.687 -678.31866 -678.31866 Loop time of 40.3543 on 1 procs for 1000 steps with 2000 atoms Performance: 2.141 ns/day, 11.210 hours/ns, 24.780 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.202 | 40.202 | 40.202 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025552 | 0.025552 | 0.025552 | 0.0 | 0.06 Output | 4.04e-05 | 4.04e-05 | 4.04e-05 | 0.0 | 0.00 Modify | 0.11652 | 0.11652 | 0.11652 | 0.0 | 0.29 Other | | 0.01064 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128216.0 ave 128216 max 128216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128216 Ave neighs/atom = 64.108000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.341784911244, Press = -3.25038878520081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8435.7335 -8435.7335 -8507.3115 -8507.3115 277.0143 277.0143 23371.687 23371.687 -678.31866 -678.31866 25000 -8437.049 -8437.049 -8506.8392 -8506.8392 270.0953 270.0953 23339.142 23339.142 1538.3928 1538.3928 Loop time of 40.9918 on 1 procs for 1000 steps with 2000 atoms Performance: 2.108 ns/day, 11.387 hours/ns, 24.395 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.87 | 40.87 | 40.87 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025442 | 0.025442 | 0.025442 | 0.0 | 0.06 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.085895 | 0.085895 | 0.085895 | 0.0 | 0.21 Other | | 0.01059 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128182.0 ave 128182 max 128182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128182 Ave neighs/atom = 64.091000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.319429769163, Press = -3.16730985866272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8437.049 -8437.049 -8506.8392 -8506.8392 270.0953 270.0953 23339.142 23339.142 1538.3928 1538.3928 26000 -8435.7229 -8435.7229 -8506.1855 -8506.1855 272.69762 272.69762 23317.6 23317.6 3235.551 3235.551 Loop time of 40.9298 on 1 procs for 1000 steps with 2000 atoms Performance: 2.111 ns/day, 11.369 hours/ns, 24.432 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.768 | 40.768 | 40.768 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025547 | 0.025547 | 0.025547 | 0.0 | 0.06 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.12597 | 0.12597 | 0.12597 | 0.0 | 0.31 Other | | 0.01059 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128262.0 ave 128262 max 128262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128262 Ave neighs/atom = 64.131000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.439289140423, Press = 0.0914489683526398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8435.7229 -8435.7229 -8506.1855 -8506.1855 272.69762 272.69762 23317.6 23317.6 3235.551 3235.551 27000 -8435.4062 -8435.4062 -8505.2161 -8505.2161 270.17136 270.17136 23346.777 23346.777 1256.3189 1256.3189 Loop time of 44.1461 on 1 procs for 1000 steps with 2000 atoms Performance: 1.957 ns/day, 12.263 hours/ns, 22.652 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.934 | 43.934 | 43.934 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036269 | 0.036269 | 0.036269 | 0.0 | 0.08 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.14544 | 0.14544 | 0.14544 | 0.0 | 0.33 Other | | 0.03047 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128258.0 ave 128258 max 128258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128258 Ave neighs/atom = 64.129000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.442779006299, Press = 2.56692176920845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8435.4062 -8435.4062 -8505.2161 -8505.2161 270.17136 270.17136 23346.777 23346.777 1256.3189 1256.3189 28000 -8436.9714 -8436.9714 -8508.8874 -8508.8874 278.32228 278.32228 23367.122 23367.122 -570.86182 -570.86182 Loop time of 39.5724 on 1 procs for 1000 steps with 2000 atoms Performance: 2.183 ns/day, 10.992 hours/ns, 25.270 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.411 | 39.411 | 39.411 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065258 | 0.065258 | 0.065258 | 0.0 | 0.16 Output | 2.29e-05 | 2.29e-05 | 2.29e-05 | 0.0 | 0.00 Modify | 0.085547 | 0.085547 | 0.085547 | 0.0 | 0.22 Other | | 0.01047 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128252.0 ave 128252 max 128252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128252 Ave neighs/atom = 64.126000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.54144073639, Press = 0.266958883163708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8436.9714 -8436.9714 -8508.8874 -8508.8874 278.32228 278.32228 23367.122 23367.122 -570.86182 -570.86182 29000 -8435.792 -8435.792 -8507.338 -8507.338 276.89042 276.89042 23373.952 23373.952 -772.13189 -772.13189 Loop time of 40.1977 on 1 procs for 1000 steps with 2000 atoms Performance: 2.149 ns/day, 11.166 hours/ns, 24.877 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.058 | 40.058 | 40.058 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025149 | 0.025149 | 0.025149 | 0.0 | 0.06 Output | 2.57e-05 | 2.57e-05 | 2.57e-05 | 0.0 | 0.00 Modify | 0.10462 | 0.10462 | 0.10462 | 0.0 | 0.26 Other | | 0.01034 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128202.0 ave 128202 max 128202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128202 Ave neighs/atom = 64.101000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.57858597265, Press = -0.668897314029449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8435.792 -8435.792 -8507.338 -8507.338 276.89042 276.89042 23373.952 23373.952 -772.13189 -772.13189 30000 -8434.9896 -8434.9896 -8506.835 -8506.835 278.04917 278.04917 23372.3 23372.3 -719.29956 -719.29956 Loop time of 37.01 on 1 procs for 1000 steps with 2000 atoms Performance: 2.335 ns/day, 10.281 hours/ns, 27.020 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.869 | 36.869 | 36.869 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025517 | 0.025517 | 0.025517 | 0.0 | 0.07 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.10492 | 0.10492 | 0.10492 | 0.0 | 0.28 Other | | 0.01054 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128204.0 ave 128204 max 128204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128204 Ave neighs/atom = 64.102000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.670304377909, Press = -1.86608655355959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8434.9896 -8434.9896 -8506.835 -8506.835 278.04917 278.04917 23372.3 23372.3 -719.29956 -719.29956 31000 -8436.0237 -8436.0237 -8507.3324 -8507.3324 275.97203 275.97203 23352.799 23352.799 692.5468 692.5468 Loop time of 39.2904 on 1 procs for 1000 steps with 2000 atoms Performance: 2.199 ns/day, 10.914 hours/ns, 25.452 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.144 | 39.144 | 39.144 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025383 | 0.025383 | 0.025383 | 0.0 | 0.06 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.11044 | 0.11044 | 0.11044 | 0.0 | 0.28 Other | | 0.01062 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128226.0 ave 128226 max 128226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128226 Ave neighs/atom = 64.113000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.637668572866, Press = -2.18648407618055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8436.0237 -8436.0237 -8507.3324 -8507.3324 275.97203 275.97203 23352.799 23352.799 692.5468 692.5468 32000 -8436.477 -8436.477 -8506.59 -8506.59 271.34441 271.34441 23330.609 23330.609 2226.5079 2226.5079 Loop time of 43.171 on 1 procs for 1000 steps with 2000 atoms Performance: 2.001 ns/day, 11.992 hours/ns, 23.164 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.936 | 42.936 | 42.936 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045734 | 0.045734 | 0.045734 | 0.0 | 0.11 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.17842 | 0.17842 | 0.17842 | 0.0 | 0.41 Other | | 0.01109 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128212.0 ave 128212 max 128212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128212 Ave neighs/atom = 64.106000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.65164891622, Press = -0.673405517414878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8436.477 -8436.477 -8506.59 -8506.59 271.34441 271.34441 23330.609 23330.609 2226.5079 2226.5079 33000 -8437.5055 -8437.5055 -8509.1438 -8509.1438 277.2474 277.2474 23337.637 23337.637 1432.4527 1432.4527 Loop time of 41.3436 on 1 procs for 1000 steps with 2000 atoms Performance: 2.090 ns/day, 11.484 hours/ns, 24.188 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.172 | 41.172 | 41.172 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045694 | 0.045694 | 0.045694 | 0.0 | 0.11 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.11553 | 0.11553 | 0.11553 | 0.0 | 0.28 Other | | 0.01057 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128308.0 ave 128308 max 128308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128308 Ave neighs/atom = 64.154000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.606218317585, Press = 0.536864912579085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8437.5055 -8437.5055 -8509.1438 -8509.1438 277.2474 277.2474 23337.637 23337.637 1432.4527 1432.4527 34000 -8434.9467 -8434.9467 -8505.5293 -8505.5293 273.16213 273.16213 23366.609 23366.609 -97.912048 -97.912048 Loop time of 39.6783 on 1 procs for 1000 steps with 2000 atoms Performance: 2.178 ns/day, 11.022 hours/ns, 25.203 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.502 | 39.502 | 39.502 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025389 | 0.025389 | 0.025389 | 0.0 | 0.06 Output | 4.98e-05 | 4.98e-05 | 4.98e-05 | 0.0 | 0.00 Modify | 0.12043 | 0.12043 | 0.12043 | 0.0 | 0.30 Other | | 0.03054 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128214.0 ave 128214 max 128214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128214 Ave neighs/atom = 64.107000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.543172651119, Press = 1.57845861459462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8434.9467 -8434.9467 -8505.5293 -8505.5293 273.16213 273.16213 23366.609 23366.609 -97.912048 -97.912048 35000 -8437.9145 -8437.9145 -8508.4848 -8508.4848 273.11425 273.11425 23399.562 23399.562 -2903.8188 -2903.8188 Loop time of 41.4535 on 1 procs for 1000 steps with 2000 atoms Performance: 2.084 ns/day, 11.515 hours/ns, 24.123 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.331 | 41.331 | 41.331 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025486 | 0.025486 | 0.025486 | 0.0 | 0.06 Output | 2.36e-05 | 2.36e-05 | 2.36e-05 | 0.0 | 0.00 Modify | 0.086657 | 0.086657 | 0.086657 | 0.0 | 0.21 Other | | 0.01055 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128268.0 ave 128268 max 128268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128268 Ave neighs/atom = 64.134000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.4559762999, Press = 0.396680089389035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8437.9145 -8437.9145 -8508.4848 -8508.4848 273.11425 273.11425 23399.562 23399.562 -2903.8188 -2903.8188 36000 -8437.6795 -8437.6795 -8506.9718 -8506.9718 268.16834 268.16834 23404.19 23404.19 -2992.5698 -2992.5698 Loop time of 41.2162 on 1 procs for 1000 steps with 2000 atoms Performance: 2.096 ns/day, 11.449 hours/ns, 24.262 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.014 | 41.014 | 41.014 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065422 | 0.065422 | 0.065422 | 0.0 | 0.16 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.1265 | 0.1265 | 0.1265 | 0.0 | 0.31 Other | | 0.01064 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128214.0 ave 128214 max 128214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128214 Ave neighs/atom = 64.107000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.428776667602, Press = -1.86540757804507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8437.6795 -8437.6795 -8506.9718 -8506.9718 268.16834 268.16834 23404.19 23404.19 -2992.5698 -2992.5698 37000 -8433.7641 -8433.7641 -8505.6914 -8505.6914 278.36591 278.36591 23373.174 23373.174 -565.65889 -565.65889 Loop time of 40.707 on 1 procs for 1000 steps with 2000 atoms Performance: 2.122 ns/day, 11.308 hours/ns, 24.566 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.485 | 40.485 | 40.485 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025487 | 0.025487 | 0.025487 | 0.0 | 0.06 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.18588 | 0.18588 | 0.18588 | 0.0 | 0.46 Other | | 0.01079 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128188.0 ave 128188 max 128188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128188 Ave neighs/atom = 64.094000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.446329709786, Press = -2.93237027169345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8433.7641 -8433.7641 -8505.6914 -8505.6914 278.36591 278.36591 23373.174 23373.174 -565.65889 -565.65889 38000 -8436.7407 -8436.7407 -8506.2971 -8506.2971 269.19048 269.19048 23345.923 23345.923 1148.5594 1148.5594 Loop time of 39.9636 on 1 procs for 1000 steps with 2000 atoms Performance: 2.162 ns/day, 11.101 hours/ns, 25.023 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.821 | 39.821 | 39.821 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025567 | 0.025567 | 0.025567 | 0.0 | 0.06 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.1063 | 0.1063 | 0.1063 | 0.0 | 0.27 Other | | 0.01058 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128262.0 ave 128262 max 128262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128262 Ave neighs/atom = 64.131000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.415359661356, Press = -0.995141553730631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8436.7407 -8436.7407 -8506.2971 -8506.2971 269.19048 269.19048 23345.923 23345.923 1148.5594 1148.5594 39000 -8438.8539 -8438.8539 -8507.8561 -8507.8561 267.04571 267.04571 23343.219 23343.219 1044.6477 1044.6477 Loop time of 38.714 on 1 procs for 1000 steps with 2000 atoms Performance: 2.232 ns/day, 10.754 hours/ns, 25.830 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.552 | 38.552 | 38.552 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025741 | 0.025741 | 0.025741 | 0.0 | 0.07 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.1256 | 0.1256 | 0.1256 | 0.0 | 0.32 Other | | 0.01074 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128270.0 ave 128270 max 128270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128270 Ave neighs/atom = 64.135000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.401634684216, Press = -0.198669824914326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8438.8539 -8438.8539 -8507.8561 -8507.8561 267.04571 267.04571 23343.219 23343.219 1044.6477 1044.6477 40000 -8435.5441 -8435.5441 -8506.4176 -8506.4176 274.28785 274.28785 23357.628 23357.628 348.8835 348.8835 Loop time of 38.7343 on 1 procs for 1000 steps with 2000 atoms Performance: 2.231 ns/day, 10.760 hours/ns, 25.817 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.612 | 38.612 | 38.612 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025695 | 0.025695 | 0.025695 | 0.0 | 0.07 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.085841 | 0.085841 | 0.085841 | 0.0 | 0.22 Other | | 0.01058 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128250.0 ave 128250 max 128250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128250 Ave neighs/atom = 64.125000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.335886649509, Press = 0.306110098749233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8435.5441 -8435.5441 -8506.4176 -8506.4176 274.28785 274.28785 23357.628 23357.628 348.8835 348.8835 41000 -8438.4491 -8438.4491 -8509.3134 -8509.3134 274.25204 274.25204 23378.833 23378.833 -1515.67 -1515.67 Loop time of 36.6045 on 1 procs for 1000 steps with 2000 atoms Performance: 2.360 ns/day, 10.168 hours/ns, 27.319 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.484 | 36.484 | 36.484 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025719 | 0.025719 | 0.025719 | 0.0 | 0.07 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.084683 | 0.084683 | 0.084683 | 0.0 | 0.23 Other | | 0.01045 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128278.0 ave 128278 max 128278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128278 Ave neighs/atom = 64.139000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.286333169541, Press = 0.960988677210019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8438.4491 -8438.4491 -8509.3134 -8509.3134 274.25204 274.25204 23378.833 23378.833 -1515.67 -1515.67 42000 -8434.5426 -8434.5426 -8505.1168 -8505.1168 273.12964 273.12964 23410.514 23410.514 -3108.6014 -3108.6014 Loop time of 37.0078 on 1 procs for 1000 steps with 2000 atoms Performance: 2.335 ns/day, 10.280 hours/ns, 27.021 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.875 | 36.875 | 36.875 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025648 | 0.025648 | 0.025648 | 0.0 | 0.07 Output | 2.3e-05 | 2.3e-05 | 2.3e-05 | 0.0 | 0.00 Modify | 0.09644 | 0.09644 | 0.09644 | 0.0 | 0.26 Other | | 0.01105 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128224.0 ave 128224 max 128224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128224 Ave neighs/atom = 64.112000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.237996949874, Press = -0.508374706086363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8434.5426 -8434.5426 -8505.1168 -8505.1168 273.12964 273.12964 23410.514 23410.514 -3108.6014 -3108.6014 43000 -8436.3769 -8436.3769 -8505.4885 -8505.4885 267.46915 267.46915 23384.297 23384.297 -1354.1297 -1354.1297 Loop time of 36.121 on 1 procs for 1000 steps with 2000 atoms Performance: 2.392 ns/day, 10.034 hours/ns, 27.685 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.995 | 35.995 | 35.995 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030309 | 0.030309 | 0.030309 | 0.0 | 0.08 Output | 2.31e-05 | 2.31e-05 | 2.31e-05 | 0.0 | 0.00 Modify | 0.085057 | 0.085057 | 0.085057 | 0.0 | 0.24 Other | | 0.01046 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128174.0 ave 128174 max 128174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128174 Ave neighs/atom = 64.087000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.236305520581, Press = -1.90270641614427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8436.3769 -8436.3769 -8505.4885 -8505.4885 267.46915 267.46915 23384.297 23384.297 -1354.1297 -1354.1297 44000 -8433.8316 -8433.8316 -8506.0766 -8506.0766 279.59576 279.59576 23358.949 23358.949 326.77271 326.77271 Loop time of 35.2967 on 1 procs for 1000 steps with 2000 atoms Performance: 2.448 ns/day, 9.805 hours/ns, 28.331 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.175 | 35.175 | 35.175 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025415 | 0.025415 | 0.025415 | 0.0 | 0.07 Output | 5.53e-05 | 5.53e-05 | 5.53e-05 | 0.0 | 0.00 Modify | 0.085862 | 0.085862 | 0.085862 | 0.0 | 0.24 Other | | 0.01046 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128214.0 ave 128214 max 128214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128214 Ave neighs/atom = 64.107000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.308336838313, Press = -1.14607921639917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8433.8316 -8433.8316 -8506.0766 -8506.0766 279.59576 279.59576 23358.949 23358.949 326.77271 326.77271 45000 -8435.06 -8435.06 -8505.8442 -8505.8442 273.94206 273.94206 23349.294 23349.294 986.17277 986.17277 Loop time of 33.9847 on 1 procs for 1000 steps with 2000 atoms Performance: 2.542 ns/day, 9.440 hours/ns, 29.425 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.864 | 33.864 | 33.864 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025431 | 0.025431 | 0.025431 | 0.0 | 0.07 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.085073 | 0.085073 | 0.085073 | 0.0 | 0.25 Other | | 0.01053 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128230.0 ave 128230 max 128230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128230 Ave neighs/atom = 64.115000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.284255881867, Press = -0.436241500000306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8435.06 -8435.06 -8505.8442 -8505.8442 273.94206 273.94206 23349.294 23349.294 986.17277 986.17277 46000 -8439.6346 -8439.6346 -8508.4908 -8508.4908 266.48067 266.48067 23351.308 23351.308 361.7498 361.7498 Loop time of 33.0429 on 1 procs for 1000 steps with 2000 atoms Performance: 2.615 ns/day, 9.179 hours/ns, 30.264 timesteps/s 96.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.92 | 32.92 | 32.92 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025591 | 0.025591 | 0.025591 | 0.0 | 0.08 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.086118 | 0.086118 | 0.086118 | 0.0 | 0.26 Other | | 0.01077 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128250.0 ave 128250 max 128250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128250 Ave neighs/atom = 64.125000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.241462477039, Press = 0.330867467463817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8439.6346 -8439.6346 -8508.4908 -8508.4908 266.48067 266.48067 23351.308 23351.308 361.7498 361.7498 47000 -8435.8233 -8435.8233 -8506.5419 -8506.5419 273.68816 273.68816 23392.667 23392.667 -2035.5929 -2035.5929 Loop time of 32.7116 on 1 procs for 1000 steps with 2000 atoms Performance: 2.641 ns/day, 9.087 hours/ns, 30.570 timesteps/s 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.586 | 32.586 | 32.586 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029029 | 0.029029 | 0.029029 | 0.0 | 0.09 Output | 2.14e-05 | 2.14e-05 | 2.14e-05 | 0.0 | 0.00 Modify | 0.085636 | 0.085636 | 0.085636 | 0.0 | 0.26 Other | | 0.01054 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128260.0 ave 128260 max 128260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128260 Ave neighs/atom = 64.130000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.190746120649, Press = 0.903703011705422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8435.8233 -8435.8233 -8506.5419 -8506.5419 273.68816 273.68816 23392.667 23392.667 -2035.5929 -2035.5929 48000 -8437.2926 -8437.2926 -8507.6888 -8507.6888 272.44048 272.44048 23418.94 23418.94 -4067.1432 -4067.1432 Loop time of 34.2021 on 1 procs for 1000 steps with 2000 atoms Performance: 2.526 ns/day, 9.501 hours/ns, 29.238 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.079 | 34.079 | 34.079 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025496 | 0.025496 | 0.025496 | 0.0 | 0.07 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.086475 | 0.086475 | 0.086475 | 0.0 | 0.25 Other | | 0.01064 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128178.0 ave 128178 max 128178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128178 Ave neighs/atom = 64.089000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.166426244811, Press = -0.694785894884461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8437.2926 -8437.2926 -8507.6888 -8507.6888 272.44048 272.44048 23418.94 23418.94 -4067.1432 -4067.1432 49000 -8434.1796 -8434.1796 -8506.2663 -8506.2663 278.98271 278.98271 23375.83 23375.83 -802.09369 -802.09369 Loop time of 33.2777 on 1 procs for 1000 steps with 2000 atoms Performance: 2.596 ns/day, 9.244 hours/ns, 30.050 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.156 | 33.156 | 33.156 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025821 | 0.025821 | 0.025821 | 0.0 | 0.08 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.085575 | 0.085575 | 0.085575 | 0.0 | 0.26 Other | | 0.01063 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128196.0 ave 128196 max 128196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128196 Ave neighs/atom = 64.098000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.16856646362, Press = -1.36048236909361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8434.1796 -8434.1796 -8506.2663 -8506.2663 278.98271 278.98271 23375.83 23375.83 -802.09369 -802.09369 50000 -8436.9056 -8436.9056 -8507.2829 -8507.2829 272.36745 272.36745 23350.566 23350.566 688.14671 688.14671 Loop time of 33.5936 on 1 procs for 1000 steps with 2000 atoms Performance: 2.572 ns/day, 9.332 hours/ns, 29.768 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.451 | 33.451 | 33.451 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025539 | 0.025539 | 0.025539 | 0.0 | 0.08 Output | 2.32e-05 | 2.32e-05 | 2.32e-05 | 0.0 | 0.00 Modify | 0.10632 | 0.10632 | 0.10632 | 0.0 | 0.32 Other | | 0.01056 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128188.0 ave 128188 max 128188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128188 Ave neighs/atom = 64.094000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.197944416916, Press = -0.826448518343777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8436.9056 -8436.9056 -8507.2829 -8507.2829 272.36745 272.36745 23350.566 23350.566 688.14671 688.14671 51000 -8436.7891 -8436.7891 -8506.8742 -8506.8742 271.23655 271.23655 23342.367 23342.367 1392.422 1392.422 Loop time of 34.4908 on 1 procs for 1000 steps with 2000 atoms Performance: 2.505 ns/day, 9.581 hours/ns, 28.993 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.328 | 34.328 | 34.328 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045737 | 0.045737 | 0.045737 | 0.0 | 0.13 Output | 2.36e-05 | 2.36e-05 | 2.36e-05 | 0.0 | 0.00 Modify | 0.10651 | 0.10651 | 0.10651 | 0.0 | 0.31 Other | | 0.01071 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128260.0 ave 128260 max 128260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128260 Ave neighs/atom = 64.130000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.144349703693, Press = -0.492901655524489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8436.7891 -8436.7891 -8506.8742 -8506.8742 271.23655 271.23655 23342.367 23342.367 1392.422 1392.422 52000 -8438.2704 -8438.2704 -8508.6178 -8508.6178 272.25188 272.25188 23333.937 23333.937 1691.8254 1691.8254 Loop time of 34.3765 on 1 procs for 1000 steps with 2000 atoms Performance: 2.513 ns/day, 9.549 hours/ns, 29.090 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.246 | 34.246 | 34.246 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02569 | 0.02569 | 0.02569 | 0.0 | 0.07 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.093944 | 0.093944 | 0.093944 | 0.0 | 0.27 Other | | 0.01067 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128274.0 ave 128274 max 128274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128274 Ave neighs/atom = 64.137000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.129305195571, Press = 1.02143954497241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8438.2704 -8438.2704 -8508.6178 -8508.6178 272.25188 272.25188 23333.937 23333.937 1691.8254 1691.8254 53000 -8438.3075 -8438.3075 -8505.6514 -8505.6514 260.62789 260.62789 23377.195 23377.195 -979.17198 -979.17198 Loop time of 32.9527 on 1 procs for 1000 steps with 2000 atoms Performance: 2.622 ns/day, 9.154 hours/ns, 30.347 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.81 | 32.81 | 32.81 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025577 | 0.025577 | 0.025577 | 0.0 | 0.08 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.1068 | 0.1068 | 0.1068 | 0.0 | 0.32 Other | | 0.01064 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128224.0 ave 128224 max 128224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128224 Ave neighs/atom = 64.112000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.101329138712, Press = 2.09800640307052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8438.3075 -8438.3075 -8505.6514 -8505.6514 260.62789 260.62789 23377.195 23377.195 -979.17198 -979.17198 54000 -8435.5117 -8435.5117 -8505.3936 -8505.3936 270.4499 270.4499 23400.328 23400.328 -2390.9124 -2390.9124 Loop time of 32.4697 on 1 procs for 1000 steps with 2000 atoms Performance: 2.661 ns/day, 9.019 hours/ns, 30.798 timesteps/s 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.348 | 32.348 | 32.348 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025379 | 0.025379 | 0.025379 | 0.0 | 0.08 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.085379 | 0.085379 | 0.085379 | 0.0 | 0.26 Other | | 0.01049 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128200.0 ave 128200 max 128200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128200 Ave neighs/atom = 64.100000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 23362.1042513173 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0