# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.5751821175217633*${_u_distance} variable latticeconst_converted equal 2.5751821175217633*1 lattice fcc ${latticeconst_converted} lattice fcc 2.57518211752176 Lattice spacing in x,y,z = 2.57518 2.57518 2.57518 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (25.7518 25.7518 25.7518) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000483036 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim SNAP_ZuoChenLi_2019quadratic_Ni__MO_263593395744_000 pair_coeff * * Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 17077.4822901977 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 17077.4822901977/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 17077.4822901977/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 17077.4822901977/(1*1*${_u_distance}) variable V0_metal equal 17077.4822901977/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 17077.4822901977*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 17077.4822901977 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -825700.65 -825700.65 -825852.19 -825852.19 293.15 293.15 17077.482 17077.482 9468.4815 9468.4815 1000 -825478.28 -825478.28 -825635.03 -825635.03 303.2329 303.2329 17077.27 17077.27 227418.3 227418.3 Loop time of 1450.56 on 1 procs for 1000 steps with 4000 atoms Performance: 0.060 ns/day, 402.933 hours/ns, 0.689 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1450.3 | 1450.3 | 1450.3 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069863 | 0.069863 | 0.069863 | 0.0 | 0.00 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.19121 | 0.19121 | 0.19121 | 0.0 | 0.01 Other | | 0.01948 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -825478.28 -825478.28 -825635.03 -825635.03 303.2329 303.2329 17077.27 17077.27 227418.3 227418.3 2000 -825479.82 -825479.82 -825626.4 -825626.4 283.57124 283.57124 17077.042 17077.042 338253.2 338253.2 Loop time of 1790.52 on 1 procs for 1000 steps with 4000 atoms Performance: 0.048 ns/day, 497.368 hours/ns, 0.558 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1790.1 | 1790.1 | 1790.1 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069803 | 0.069803 | 0.069803 | 0.0 | 0.00 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.29027 | 0.29027 | 0.29027 | 0.0 | 0.02 Other | | 0.03952 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -825479.82 -825479.82 -825626.4 -825626.4 283.57124 283.57124 17077.042 17077.042 338253.2 338253.2 3000 -825489.68 -825489.68 -825645.58 -825645.58 301.59649 301.59649 17077.185 17077.185 260802.05 260802.05 Loop time of 1905.83 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 529.397 hours/ns, 0.525 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1905.6 | 1905.6 | 1905.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050165 | 0.050165 | 0.050165 | 0.0 | 0.00 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.17143 | 0.17143 | 0.17143 | 0.0 | 0.01 Other | | 0.03945 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -825489.68 -825489.68 -825645.58 -825645.58 301.59649 301.59649 17077.185 17077.185 260802.05 260802.05 4000 -825475.82 -825475.82 -825625.44 -825625.44 289.43965 289.43965 17076.714 17076.714 491561.89 491561.89 Loop time of 1911.05 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 530.846 hours/ns, 0.523 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1910.7 | 1910.7 | 1910.7 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070454 | 0.070454 | 0.070454 | 0.0 | 0.00 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.25185 | 0.25185 | 0.25185 | 0.0 | 0.01 Other | | 0.03955 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -825475.82 -825475.82 -825625.44 -825625.44 289.43965 289.43965 17076.714 17076.714 491561.89 491561.89 5000 -825488.95 -825488.95 -825644.35 -825644.35 300.62919 300.62919 17077.619 17077.619 57283.723 57283.723 Loop time of 1906.23 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 529.508 hours/ns, 0.525 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1905.8 | 1905.8 | 1905.8 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070539 | 0.070539 | 0.070539 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30247 | 0.30247 | 0.30247 | 0.0 | 0.02 Other | | 0.05959 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 287.769181098955, Press = 25.1864404473989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -825488.95 -825488.95 -825644.35 -825644.35 300.62919 300.62919 17077.619 17077.619 57283.723 57283.723 6000 -825479.1 -825479.1 -825632.79 -825632.79 297.30968 297.30968 17076.953 17076.953 375693.51 375693.51 Loop time of 1908.25 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 530.069 hours/ns, 0.524 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1907.9 | 1907.9 | 1907.9 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070301 | 0.070301 | 0.070301 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.23626 | 0.23626 | 0.23626 | 0.0 | 0.01 Other | | 0.06004 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.011791137664, Press = 2595.51588894438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -825479.1 -825479.1 -825632.79 -825632.79 297.30968 297.30968 17076.953 17076.953 375693.51 375693.51 7000 -825481.82 -825481.82 -825630.05 -825630.05 286.76014 286.76014 17077.453 17077.453 141088.58 141088.58 Loop time of 1913.71 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 531.585 hours/ns, 0.523 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1913.4 | 1913.4 | 1913.4 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069978 | 0.069978 | 0.069978 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.17536 | 0.17536 | 0.17536 | 0.0 | 0.01 Other | | 0.01942 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.51030574354, Press = 550.678757241377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -825481.82 -825481.82 -825630.05 -825630.05 286.76014 286.76014 17077.453 17077.453 141088.58 141088.58 8000 -825484.09 -825484.09 -825626.06 -825626.06 274.6494 274.6494 17077.364 17077.364 187199.52 187199.52 Loop time of 1915.61 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 532.115 hours/ns, 0.522 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1915.2 | 1915.2 | 1915.2 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08043 | 0.08043 | 0.08043 | 0.0 | 0.00 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26277 | 0.26277 | 0.26277 | 0.0 | 0.01 Other | | 0.03968 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.445130340056, Press = 539.724303970769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -825484.09 -825484.09 -825626.06 -825626.06 274.6494 274.6494 17077.364 17077.364 187199.52 187199.52 9000 -825479.68 -825479.68 -825630.98 -825630.98 292.70699 292.70699 17077.474 17077.474 132692.26 132692.26 Loop time of 1907.52 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 529.866 hours/ns, 0.524 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1907.1 | 1907.1 | 1907.1 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090248 | 0.090248 | 0.090248 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28819 | 0.28819 | 0.28819 | 0.0 | 0.02 Other | | 0.03945 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.020773778351, Press = 748.072053590047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -825479.68 -825479.68 -825630.98 -825630.98 292.70699 292.70699 17077.474 17077.474 132692.26 132692.26 10000 -825489.54 -825489.54 -825638.01 -825638.01 287.23474 287.23474 17077.858 17077.858 -52210.705 -52210.705 Loop time of 1957.73 on 1 procs for 1000 steps with 4000 atoms Performance: 0.044 ns/day, 543.815 hours/ns, 0.511 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1957.2 | 1957.2 | 1957.2 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085166 | 0.085166 | 0.085166 | 0.0 | 0.00 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.38036 | 0.38036 | 0.38036 | 0.0 | 0.02 Other | | 0.03992 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.084421330025, Press = 137.196559541905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -825489.54 -825489.54 -825638.01 -825638.01 287.23474 287.23474 17077.858 17077.858 -52210.705 -52210.705 11000 -825476.78 -825476.78 -825615.87 -825615.87 269.07548 269.07548 17077.718 17077.718 25078.017 25078.017 Loop time of 1948.49 on 1 procs for 1000 steps with 4000 atoms Performance: 0.044 ns/day, 541.247 hours/ns, 0.513 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1948.1 | 1948.1 | 1948.1 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081632 | 0.081632 | 0.081632 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23991 | 0.23991 | 0.23991 | 0.0 | 0.01 Other | | 0.01998 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.412411822869, Press = -128.59145755071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -825476.78 -825476.78 -825615.87 -825615.87 269.07548 269.07548 17077.718 17077.718 25078.017 25078.017 12000 -825478.49 -825478.49 -825627.18 -825627.18 287.65275 287.65275 17077.575 17077.575 83779.697 83779.697 Loop time of 1978 on 1 procs for 1000 steps with 4000 atoms Performance: 0.044 ns/day, 549.443 hours/ns, 0.506 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1977.6 | 1977.6 | 1977.6 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10226 | 0.10226 | 0.10226 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25998 | 0.25998 | 0.25998 | 0.0 | 0.01 Other | | 0.04065 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.29207581405, Press = 182.153875638362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -825478.49 -825478.49 -825627.18 -825627.18 287.65275 287.65275 17077.575 17077.575 83779.697 83779.697 13000 -825485.37 -825485.37 -825639.88 -825639.88 298.9246 298.9246 17077.757 17077.757 -5239.3101 -5239.3101 Loop time of 1992.47 on 1 procs for 1000 steps with 4000 atoms Performance: 0.043 ns/day, 553.463 hours/ns, 0.502 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1992 | 1992 | 1992 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13313 | 0.13313 | 0.13313 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.23367 | 0.23367 | 0.23367 | 0.0 | 0.01 Other | | 0.06067 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.445907492799, Press = 36.4489356769754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -825485.37 -825485.37 -825639.88 -825639.88 298.9246 298.9246 17077.757 17077.757 -5239.3101 -5239.3101 14000 -825492.96 -825492.96 -825648.22 -825648.22 300.3516 300.3516 17076.746 17076.746 466691.23 466691.23 Loop time of 1989.75 on 1 procs for 1000 steps with 4000 atoms Performance: 0.043 ns/day, 552.708 hours/ns, 0.503 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1989.3 | 1989.3 | 1989.3 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12651 | 0.12651 | 0.12651 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26136 | 0.26136 | 0.26136 | 0.0 | 0.01 Other | | 0.02074 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.563629942446, Press = -8.63636450276389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -825492.96 -825492.96 -825648.22 -825648.22 300.3516 300.3516 17076.746 17076.746 466691.23 466691.23 15000 -825479.01 -825479.01 -825632.41 -825632.41 296.76847 296.76847 17077.259 17077.259 233599.36 233599.36 Loop time of 1933.83 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 537.175 hours/ns, 0.517 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1933.4 | 1933.4 | 1933.4 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051213 | 0.051213 | 0.051213 | 0.0 | 0.00 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.29796 | 0.29796 | 0.29796 | 0.0 | 0.02 Other | | 0.04001 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.378153335396, Press = 109.933877265896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -825479.01 -825479.01 -825632.41 -825632.41 296.76847 296.76847 17077.259 17077.259 233599.36 233599.36 16000 -825487.87 -825487.87 -825642.17 -825642.17 298.50196 298.50196 17077.197 17077.197 255532.82 255532.82 Loop time of 1911.69 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 531.026 hours/ns, 0.523 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1911.4 | 1911.4 | 1911.4 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049865 | 0.049865 | 0.049865 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23646 | 0.23646 | 0.23646 | 0.0 | 0.01 Other | | 0.01933 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.340261020704, Press = 81.6774943713385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -825487.87 -825487.87 -825642.17 -825642.17 298.50196 298.50196 17077.197 17077.197 255532.82 255532.82 17000 -825480.79 -825480.79 -825638.19 -825638.19 304.50144 304.50144 17077.585 17077.585 75017.886 75017.886 Loop time of 1912.37 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 531.213 hours/ns, 0.523 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1912.1 | 1912.1 | 1912.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049948 | 0.049948 | 0.049948 | 0.0 | 0.00 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19525 | 0.19525 | 0.19525 | 0.0 | 0.01 Other | | 0.03935 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.306734580856, Press = -39.6963704713451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -825480.79 -825480.79 -825638.19 -825638.19 304.50144 304.50144 17077.585 17077.585 75017.886 75017.886 18000 -825482.28 -825482.28 -825628.76 -825628.76 283.37503 283.37503 17077.902 17077.902 -66221.859 -66221.859 Loop time of 1911.19 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 530.885 hours/ns, 0.523 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1910.8 | 1910.8 | 1910.8 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069763 | 0.069763 | 0.069763 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29474 | 0.29474 | 0.29474 | 0.0 | 0.02 Other | | 0.01938 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.197815014616, Press = 95.5197096229667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -825482.28 -825482.28 -825628.76 -825628.76 283.37503 283.37503 17077.902 17077.902 -66221.859 -66221.859 19000 -825487.73 -825487.73 -825632.84 -825632.84 280.71916 280.71916 17077.678 17077.678 33644.05 33644.05 Loop time of 1896.98 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 526.940 hours/ns, 0.527 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1896.7 | 1896.7 | 1896.7 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050002 | 0.050002 | 0.050002 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25622 | 0.25622 | 0.25622 | 0.0 | 0.01 Other | | 0.01947 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.280156574307, Press = 137.550404850297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -825487.73 -825487.73 -825632.84 -825632.84 280.71916 280.71916 17077.678 17077.678 33644.05 33644.05 20000 -825479.32 -825479.32 -825626.59 -825626.59 284.89904 284.89904 17077.564 17077.564 90626.552 90626.552 Loop time of 1906.57 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 529.602 hours/ns, 0.525 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1906.1 | 1906.1 | 1906.1 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12016 | 0.12016 | 0.12016 | 0.0 | 0.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27639 | 0.27639 | 0.27639 | 0.0 | 0.01 Other | | 0.0394 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.242593706541, Press = 116.68964901721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -825479.32 -825479.32 -825626.59 -825626.59 284.89904 284.89904 17077.564 17077.564 90626.552 90626.552 21000 -825479.08 -825479.08 -825625.62 -825625.62 283.48313 283.48313 17077.381 17077.381 179782.33 179782.33 Loop time of 1913.36 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 531.490 hours/ns, 0.523 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1913 | 1913 | 1913 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079949 | 0.079949 | 0.079949 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.22716 | 0.22716 | 0.22716 | 0.0 | 0.01 Other | | 0.01937 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.265364573807, Press = 141.284115332529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -825479.08 -825479.08 -825625.62 -825625.62 283.48313 283.48313 17077.381 17077.381 179782.33 179782.33 22000 -825482.15 -825482.15 -825630.63 -825630.63 287.24145 287.24145 17076.788 17076.788 454522.45 454522.45 Loop time of 1904.59 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 529.053 hours/ns, 0.525 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1904.2 | 1904.2 | 1904.2 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090437 | 0.090437 | 0.090437 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15615 | 0.15615 | 0.15615 | 0.0 | 0.01 Other | | 0.0967 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.436072660411, Press = 140.140126614643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -825482.15 -825482.15 -825630.63 -825630.63 287.24145 287.24145 17076.788 17076.788 454522.45 454522.45 23000 -825476.58 -825476.58 -825641.93 -825641.93 319.86598 319.86598 17077.537 17077.537 99125.027 99125.027 Loop time of 1928.98 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 535.828 hours/ns, 0.518 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1928.5 | 1928.5 | 1928.5 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10021 | 0.10021 | 0.10021 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30581 | 0.30581 | 0.30581 | 0.0 | 0.02 Other | | 0.05942 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.593490444104, Press = -4.81545056612687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -825476.58 -825476.58 -825641.93 -825641.93 319.86598 319.86598 17077.537 17077.537 99125.027 99125.027 24000 -825484.9 -825484.9 -825635.62 -825635.62 291.59504 291.59504 17077.233 17077.233 242714.37 242714.37 Loop time of 1917.09 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 532.525 hours/ns, 0.522 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1916.7 | 1916.7 | 1916.7 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11068 | 0.11068 | 0.11068 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25595 | 0.25595 | 0.25595 | 0.0 | 0.01 Other | | 0.04223 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.695010624877, Press = 16.8422528320341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -825484.9 -825484.9 -825635.62 -825635.62 291.59504 291.59504 17077.233 17077.233 242714.37 242714.37 25000 -825480.12 -825480.12 -825635.08 -825635.08 299.79703 299.79703 17077.806 17077.806 -25939.458 -25939.458 Loop time of 1913.76 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 531.601 hours/ns, 0.523 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1913.3 | 1913.3 | 1913.3 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11072 | 0.11072 | 0.11072 | 0.0 | 0.01 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.31286 | 0.31286 | 0.31286 | 0.0 | 0.02 Other | | 0.01929 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.696617013148, Press = 45.6500548302944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -825480.12 -825480.12 -825635.08 -825635.08 299.79703 299.79703 17077.806 17077.806 -25939.458 -25939.458 26000 -825483.07 -825483.07 -825635.15 -825635.15 294.20641 294.20641 17077.748 17077.748 1427.7116 1427.7116 Loop time of 1904.97 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 529.158 hours/ns, 0.525 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1904.5 | 1904.5 | 1904.5 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12342 | 0.12342 | 0.12342 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25648 | 0.25648 | 0.25648 | 0.0 | 0.01 Other | | 0.05974 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.783983453388, Press = -56.0753673907215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -825483.07 -825483.07 -825635.15 -825635.15 294.20641 294.20641 17077.748 17077.748 1427.7116 1427.7116 27000 -825478.09 -825478.09 -825617.67 -825617.67 270.03844 270.03844 17077.217 17077.217 259265.35 259265.35 Loop time of 1901.55 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 528.208 hours/ns, 0.526 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1901.1 | 1901.1 | 1901.1 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11052 | 0.11052 | 0.11052 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.27666 | 0.27666 | 0.27666 | 0.0 | 0.01 Other | | 0.03954 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.769845435748, Press = 11.7174151346211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -825478.09 -825478.09 -825617.67 -825617.67 270.03844 270.03844 17077.217 17077.217 259265.35 259265.35 28000 -825485.82 -825485.82 -825637.13 -825637.13 292.72016 292.72016 17076.739 17076.739 472776.15 472776.15 Loop time of 1914.42 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 531.783 hours/ns, 0.522 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1914 | 1914 | 1914 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14005 | 0.14005 | 0.14005 | 0.0 | 0.01 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.23594 | 0.23594 | 0.23594 | 0.0 | 0.01 Other | | 0.05943 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.646339150488, Press = 161.932156985825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -825485.82 -825485.82 -825637.13 -825637.13 292.72016 292.72016 17076.739 17076.739 472776.15 472776.15 29000 -825487.51 -825487.51 -825642.95 -825642.95 300.71423 300.71423 17076.462 17076.462 600649.7 600649.7 Loop time of 1899.67 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 527.686 hours/ns, 0.526 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1899.2 | 1899.2 | 1899.2 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090271 | 0.090271 | 0.090271 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34576 | 0.34576 | 0.34576 | 0.0 | 0.02 Other | | 0.01955 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.754650574725, Press = 70.7558460524675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -825487.51 -825487.51 -825642.95 -825642.95 300.71423 300.71423 17076.462 17076.462 600649.7 600649.7 30000 -825477.55 -825477.55 -825631.61 -825631.61 298.04379 298.04379 17077.173 17077.173 272129.37 272129.37 Loop time of 1897.72 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 527.144 hours/ns, 0.527 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1897.2 | 1897.2 | 1897.2 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1546 | 0.1546 | 0.1546 | 0.0 | 0.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31553 | 0.31553 | 0.31553 | 0.0 | 0.02 Other | | 0.05961 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.785038113443, Press = 7.23850831908612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -825477.55 -825477.55 -825631.61 -825631.61 298.04379 298.04379 17077.173 17077.173 272129.37 272129.37 31000 -825479.1 -825479.1 -825624.12 -825624.12 280.5575 280.5575 17077.756 17077.756 2893.479 2893.479 Loop time of 1810.87 on 1 procs for 1000 steps with 4000 atoms Performance: 0.048 ns/day, 503.019 hours/ns, 0.552 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1810.5 | 1810.5 | 1810.5 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049936 | 0.049936 | 0.049936 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29493 | 0.29493 | 0.29493 | 0.0 | 0.02 Other | | 0.01938 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.752414519144, Press = 117.27898955038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -825479.1 -825479.1 -825624.12 -825624.12 280.5575 280.5575 17077.756 17077.756 2893.479 2893.479 32000 -825481.67 -825481.67 -825647.32 -825647.32 320.45776 320.45776 17077.363 17077.363 176361.66 176361.66 Loop time of 1799.18 on 1 procs for 1000 steps with 4000 atoms Performance: 0.048 ns/day, 499.772 hours/ns, 0.556 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1798.8 | 1798.8 | 1798.8 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11265 | 0.11265 | 0.11265 | 0.0 | 0.01 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.28597 | 0.28597 | 0.28597 | 0.0 | 0.02 Other | | 0.01938 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.806248693974, Press = 118.379668158392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -825481.67 -825481.67 -825647.32 -825647.32 320.45776 320.45776 17077.363 17077.363 176361.66 176361.66 33000 -825479.62 -825479.62 -825626.27 -825626.27 283.71621 283.71621 17078.099 17078.099 -159564.69 -159564.69 Loop time of 1791.71 on 1 procs for 1000 steps with 4000 atoms Performance: 0.048 ns/day, 497.696 hours/ns, 0.558 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1791.3 | 1791.3 | 1791.3 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11002 | 0.11002 | 0.11002 | 0.0 | 0.01 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24463 | 0.24463 | 0.24463 | 0.0 | 0.01 Other | | 0.03932 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.920204795988, Press = -12.5551237111521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -825479.62 -825479.62 -825626.27 -825626.27 283.71621 283.71621 17078.099 17078.099 -159564.69 -159564.69 34000 -825472.53 -825472.53 -825631.83 -825631.83 308.17638 308.17638 17077.556 17077.556 94051.095 94051.095 Loop time of 1758.91 on 1 procs for 1000 steps with 4000 atoms Performance: 0.049 ns/day, 488.586 hours/ns, 0.569 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1758.6 | 1758.6 | 1758.6 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089291 | 0.089291 | 0.089291 | 0.0 | 0.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.22485 | 0.22485 | 0.22485 | 0.0 | 0.01 Other | | 0.01929 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.970841883235, Press = 49.8352277482398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -825472.53 -825472.53 -825631.83 -825631.83 308.17638 308.17638 17077.556 17077.556 94051.095 94051.095 35000 -825484.75 -825484.75 -825642.56 -825642.56 305.302 305.302 17077.519 17077.519 106441.51 106441.51 Loop time of 1680.8 on 1 procs for 1000 steps with 4000 atoms Performance: 0.051 ns/day, 466.889 hours/ns, 0.595 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1680.5 | 1680.5 | 1680.5 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050383 | 0.050383 | 0.050383 | 0.0 | 0.00 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.21515 | 0.21515 | 0.21515 | 0.0 | 0.01 Other | | 0.03948 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.009859899649, Press = 62.0975150370039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -825484.75 -825484.75 -825642.56 -825642.56 305.302 305.302 17077.519 17077.519 106441.51 106441.51 36000 -825483.69 -825483.69 -825638 -825638 298.52549 298.52549 17077.503 17077.503 113514.16 113514.16 Loop time of 1676.18 on 1 procs for 1000 steps with 4000 atoms Performance: 0.052 ns/day, 465.607 hours/ns, 0.597 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1675.9 | 1675.9 | 1675.9 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049878 | 0.049878 | 0.049878 | 0.0 | 0.00 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26464 | 0.26464 | 0.26464 | 0.0 | 0.02 Other | | 0.01932 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.099810007862, Press = -37.2798521063631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -825483.69 -825483.69 -825638 -825638 298.52549 298.52549 17077.503 17077.503 113514.16 113514.16 37000 -825483.5 -825483.5 -825634.94 -825634.94 292.97739 292.97739 17076.818 17076.818 439373.75 439373.75 Loop time of 1683.17 on 1 procs for 1000 steps with 4000 atoms Performance: 0.051 ns/day, 467.548 hours/ns, 0.594 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1682.9 | 1682.9 | 1682.9 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070148 | 0.070148 | 0.070148 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.19734 | 0.19734 | 0.19734 | 0.0 | 0.01 Other | | 0.01936 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.071576761636, Press = 12.3165708959858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -825483.5 -825483.5 -825634.94 -825634.94 292.97739 292.97739 17076.818 17076.818 439373.75 439373.75 38000 -825486.11 -825486.11 -825643.28 -825643.28 304.05714 304.05714 17077.425 17077.425 147479.38 147479.38 Loop time of 1660.11 on 1 procs for 1000 steps with 4000 atoms Performance: 0.052 ns/day, 461.142 hours/ns, 0.602 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1659.7 | 1659.7 | 1659.7 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07196 | 0.07196 | 0.07196 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25843 | 0.25843 | 0.25843 | 0.0 | 0.02 Other | | 0.03995 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.993869327091, Press = 70.3996127455717 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -825486.11 -825486.11 -825643.28 -825643.28 304.05714 304.05714 17077.425 17077.425 147479.38 147479.38 39000 -825482.57 -825482.57 -825638.63 -825638.63 301.9112 301.9112 17077.658 17077.658 42713.418 42713.418 Loop time of 1587.11 on 1 procs for 1000 steps with 4000 atoms Performance: 0.054 ns/day, 440.863 hours/ns, 0.630 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1586.8 | 1586.8 | 1586.8 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050225 | 0.050225 | 0.050225 | 0.0 | 0.00 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.27674 | 0.27674 | 0.27674 | 0.0 | 0.02 Other | | 0.01944 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.989448371641, Press = -1.9214935966009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -825482.57 -825482.57 -825638.63 -825638.63 301.9112 301.9112 17077.658 17077.658 42713.418 42713.418 40000 -825482.75 -825482.75 -825623.13 -825623.13 271.57673 271.57673 17077.734 17077.734 14110.756 14110.756 Loop time of 1572.39 on 1 procs for 1000 steps with 4000 atoms Performance: 0.055 ns/day, 436.774 hours/ns, 0.636 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1572.1 | 1572.1 | 1572.1 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070511 | 0.070511 | 0.070511 | 0.0 | 0.00 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23608 | 0.23608 | 0.23608 | 0.0 | 0.02 Other | | 0.01947 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.986647213461, Press = 10.0747275317977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -825482.75 -825482.75 -825623.13 -825623.13 271.57673 271.57673 17077.734 17077.734 14110.756 14110.756 41000 -825480.67 -825480.67 -825629.98 -825629.98 288.85635 288.85635 17078.439 17078.439 -321244.81 -321244.81 Loop time of 1580 on 1 procs for 1000 steps with 4000 atoms Performance: 0.055 ns/day, 438.888 hours/ns, 0.633 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1579.6 | 1579.6 | 1579.6 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070319 | 0.070319 | 0.070319 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28654 | 0.28654 | 0.28654 | 0.0 | 0.02 Other | | 0.03951 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.890015843712, Press = 63.3585332346228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -825480.67 -825480.67 -825629.98 -825629.98 288.85635 288.85635 17078.439 17078.439 -321244.81 -321244.81 42000 -825490.15 -825490.15 -825642.38 -825642.38 294.50538 294.50538 17077.755 17077.755 -6596.6582 -6596.6582 Loop time of 1571.36 on 1 procs for 1000 steps with 4000 atoms Performance: 0.055 ns/day, 436.488 hours/ns, 0.636 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1571 | 1571 | 1571 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050349 | 0.050349 | 0.050349 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24667 | 0.24667 | 0.24667 | 0.0 | 0.02 Other | | 0.01941 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.908756384953, Press = 38.651281046165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -825490.15 -825490.15 -825642.38 -825642.38 294.50538 294.50538 17077.755 17077.755 -6596.6582 -6596.6582 43000 -825484.78 -825484.78 -825641.52 -825641.52 303.22899 303.22899 17078.13 17078.13 -178327.49 -178327.49 Loop time of 1570.47 on 1 procs for 1000 steps with 4000 atoms Performance: 0.055 ns/day, 436.242 hours/ns, 0.637 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1570.2 | 1570.2 | 1570.2 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050102 | 0.050102 | 0.050102 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.17665 | 0.17665 | 0.17665 | 0.0 | 0.01 Other | | 0.01956 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.913758957247, Press = -22.3796140504992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -825484.78 -825484.78 -825641.52 -825641.52 303.22899 303.22899 17078.13 17078.13 -178327.49 -178327.49 44000 -825478.11 -825478.11 -825620.15 -825620.15 274.79492 274.79492 17077.591 17077.591 80986.551 80986.551 Loop time of 1582.28 on 1 procs for 1000 steps with 4000 atoms Performance: 0.055 ns/day, 439.522 hours/ns, 0.632 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1582 | 1582 | 1582 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050085 | 0.050085 | 0.050085 | 0.0 | 0.00 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.20596 | 0.20596 | 0.20596 | 0.0 | 0.01 Other | | 0.0195 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.849706817985, Press = 79.8893888456825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -825478.11 -825478.11 -825620.15 -825620.15 274.79492 274.79492 17077.591 17077.591 80986.551 80986.551 45000 -825482.77 -825482.77 -825638.34 -825638.34 300.95825 300.95825 17077.357 17077.357 182677.52 182677.52 Loop time of 1577.38 on 1 procs for 1000 steps with 4000 atoms Performance: 0.055 ns/day, 438.162 hours/ns, 0.634 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1577.1 | 1577.1 | 1577.1 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069844 | 0.069844 | 0.069844 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.2151 | 0.2151 | 0.2151 | 0.0 | 0.01 Other | | 0.03931 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.911980542797, Press = 71.2469521909001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -825482.77 -825482.77 -825638.34 -825638.34 300.95825 300.95825 17077.357 17077.357 182677.52 182677.52 46000 -825479.62 -825479.62 -825624.58 -825624.58 280.44018 280.44018 17077.629 17077.629 62705.248 62705.248 Loop time of 1561.61 on 1 procs for 1000 steps with 4000 atoms Performance: 0.055 ns/day, 433.782 hours/ns, 0.640 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1561.2 | 1561.2 | 1561.2 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069746 | 0.069746 | 0.069746 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27512 | 0.27512 | 0.27512 | 0.0 | 0.02 Other | | 0.01972 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.949235131078, Press = -12.126285265829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -825479.62 -825479.62 -825624.58 -825624.58 280.44018 280.44018 17077.629 17077.629 62705.248 62705.248 47000 -825477.15 -825477.15 -825623.95 -825623.95 283.98065 283.98065 17076.98 17076.98 367275.73 367275.73 Loop time of 1558.44 on 1 procs for 1000 steps with 4000 atoms Performance: 0.055 ns/day, 432.900 hours/ns, 0.642 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1558.2 | 1558.2 | 1558.2 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050058 | 0.050058 | 0.050058 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18656 | 0.18656 | 0.18656 | 0.0 | 0.01 Other | | 0.01943 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.944081313046, Press = 38.2508479019254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -825477.15 -825477.15 -825623.95 -825623.95 283.98065 283.98065 17076.98 17076.98 367275.73 367275.73 48000 -825475.5 -825475.5 -825627.01 -825627.01 293.10843 293.10843 17077.819 17077.819 -27866.861 -27866.861 Loop time of 1559.63 on 1 procs for 1000 steps with 4000 atoms Performance: 0.055 ns/day, 433.232 hours/ns, 0.641 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1559.3 | 1559.3 | 1559.3 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12017 | 0.12017 | 0.12017 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.19531 | 0.19531 | 0.19531 | 0.0 | 0.01 Other | | 0.01928 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.953528009013, Press = 10.8662860738979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -825475.5 -825475.5 -825627.01 -825627.01 293.10843 293.10843 17077.819 17077.819 -27866.861 -27866.861 49000 -825486.04 -825486.04 -825641.09 -825641.09 299.95198 299.95198 17077.9 17077.9 -73319.312 -73319.312 Loop time of 1588.1 on 1 procs for 1000 steps with 4000 atoms Performance: 0.054 ns/day, 441.138 hours/ns, 0.630 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1587.8 | 1587.8 | 1587.8 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090343 | 0.090343 | 0.090343 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23691 | 0.23691 | 0.23691 | 0.0 | 0.01 Other | | 0.0195 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.013628596868, Press = -33.9356315826521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -825486.04 -825486.04 -825641.09 -825641.09 299.95198 299.95198 17077.9 17077.9 -73319.312 -73319.312 50000 -825474.51 -825474.51 -825627.41 -825627.41 295.78698 295.78698 17077.491 17077.491 126542.45 126542.45 Loop time of 1578.44 on 1 procs for 1000 steps with 4000 atoms Performance: 0.055 ns/day, 438.454 hours/ns, 0.634 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1578.1 | 1578.1 | 1578.1 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10098 | 0.10098 | 0.10098 | 0.0 | 0.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24288 | 0.24288 | 0.24288 | 0.0 | 0.02 Other | | 0.01934 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.042386406918, Press = 0.317414144579723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -825474.51 -825474.51 -825627.41 -825627.41 295.78698 295.78698 17077.491 17077.491 126542.45 126542.45 51000 -825482.45 -825482.45 -825630.21 -825630.21 285.85601 285.85601 17078.423 17078.423 -312563.74 -312563.74 Loop time of 1574.01 on 1 procs for 1000 steps with 4000 atoms Performance: 0.055 ns/day, 437.225 hours/ns, 0.635 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1573.7 | 1573.7 | 1573.7 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050656 | 0.050656 | 0.050656 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.17701 | 0.17701 | 0.17701 | 0.0 | 0.01 Other | | 0.03989 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.024249754049, Press = 12.0341286019613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -825482.45 -825482.45 -825630.21 -825630.21 285.85601 285.85601 17078.423 17078.423 -312563.74 -312563.74 52000 -825492.96 -825492.96 -825645.16 -825645.16 294.45423 294.45423 17078.004 17078.004 -124309.54 -124309.54 Loop time of 1566.91 on 1 procs for 1000 steps with 4000 atoms Performance: 0.055 ns/day, 435.253 hours/ns, 0.638 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1566.6 | 1566.6 | 1566.6 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06993 | 0.06993 | 0.06993 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21562 | 0.21562 | 0.21562 | 0.0 | 0.01 Other | | 0.03931 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.021473096928, Press = 18.7775509520062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -825492.96 -825492.96 -825645.16 -825645.16 294.45423 294.45423 17078.004 17078.004 -124309.54 -124309.54 53000 -825483.88 -825483.88 -825637.12 -825637.12 296.45407 296.45407 17078.079 17078.079 -157054.16 -157054.16 Loop time of 1588.39 on 1 procs for 1000 steps with 4000 atoms Performance: 0.054 ns/day, 441.219 hours/ns, 0.630 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1588.1 | 1588.1 | 1588.1 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070159 | 0.070159 | 0.070159 | 0.0 | 0.00 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.19596 | 0.19596 | 0.19596 | 0.0 | 0.01 Other | | 0.0194 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.995266247407, Press = 21.3530244789069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -825483.88 -825483.88 -825637.12 -825637.12 296.45407 296.45407 17078.079 17078.079 -157054.16 -157054.16 54000 -825489.38 -825489.38 -825645 -825645 301.04612 301.04612 17077.655 17077.655 38178.242 38178.242 Loop time of 1566.21 on 1 procs for 1000 steps with 4000 atoms Performance: 0.055 ns/day, 435.057 hours/ns, 0.638 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1565.9 | 1565.9 | 1565.9 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050204 | 0.050204 | 0.050204 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.19649 | 0.19649 | 0.19649 | 0.0 | 0.01 Other | | 0.03954 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.940245059029, Press = 52.6324801026602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -825489.38 -825489.38 -825645 -825645 301.04612 301.04612 17077.655 17077.655 38178.242 38178.242 55000 -825485.33 -825485.33 -825635.67 -825635.67 290.83066 290.83066 17077.568 17077.568 86728.584 86728.584 Loop time of 1568.24 on 1 procs for 1000 steps with 4000 atoms Performance: 0.055 ns/day, 435.622 hours/ns, 0.638 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1568 | 1568 | 1568 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050205 | 0.050205 | 0.050205 | 0.0 | 0.00 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.21628 | 0.21628 | 0.21628 | 0.0 | 0.01 Other | | 0.01937 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.968469634854, Press = 10.7431253054296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -825485.33 -825485.33 -825635.67 -825635.67 290.83066 290.83066 17077.568 17077.568 86728.584 86728.584 56000 -825475.63 -825475.63 -825623.09 -825623.09 285.27711 285.27711 17078.272 17078.272 -237220.02 -237220.02 Loop time of 1575.77 on 1 procs for 1000 steps with 4000 atoms Performance: 0.055 ns/day, 437.714 hours/ns, 0.635 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1575.4 | 1575.4 | 1575.4 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090281 | 0.090281 | 0.090281 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24633 | 0.24633 | 0.24633 | 0.0 | 0.02 Other | | 0.01933 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.986090628042, Press = -2.72610656831236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -825475.63 -825475.63 -825623.09 -825623.09 285.27711 285.27711 17078.272 17078.272 -237220.02 -237220.02 57000 -825490.46 -825490.46 -825645.49 -825645.49 299.91076 299.91076 17077.85 17077.85 -52552.113 -52552.113 Loop time of 1570.11 on 1 procs for 1000 steps with 4000 atoms Performance: 0.055 ns/day, 436.142 hours/ns, 0.637 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1569.8 | 1569.8 | 1569.8 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052696 | 0.052696 | 0.052696 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21639 | 0.21639 | 0.21639 | 0.0 | 0.01 Other | | 0.01931 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.967337716931, Press = 44.31579899384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -825490.46 -825490.46 -825645.49 -825645.49 299.91076 299.91076 17077.85 17077.85 -52552.113 -52552.113 58000 -825482.53 -825482.53 -825632.04 -825632.04 289.2394 289.2394 17077.668 17077.668 38756.627 38756.627 Loop time of 1556.1 on 1 procs for 1000 steps with 4000 atoms Performance: 0.056 ns/day, 432.251 hours/ns, 0.643 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1555.7 | 1555.7 | 1555.7 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070072 | 0.070072 | 0.070072 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30156 | 0.30156 | 0.30156 | 0.0 | 0.02 Other | | 0.01948 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.017465999245, Press = -3.19176121002712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -825482.53 -825482.53 -825632.04 -825632.04 289.2394 289.2394 17077.668 17077.668 38756.627 38756.627 59000 -825478.72 -825478.72 -825625.91 -825625.91 284.74365 284.74365 17077.213 17077.213 258555.95 258555.95 Loop time of 1560.69 on 1 procs for 1000 steps with 4000 atoms Performance: 0.055 ns/day, 433.526 hours/ns, 0.641 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1560.4 | 1560.4 | 1560.4 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050016 | 0.050016 | 0.050016 | 0.0 | 0.00 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.21587 | 0.21587 | 0.21587 | 0.0 | 0.01 Other | | 0.05936 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.040961351353, Press = -8.32503562493235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -825478.72 -825478.72 -825625.91 -825625.91 284.74365 284.74365 17077.213 17077.213 258555.95 258555.95 60000 -825488.6 -825488.6 -825643.44 -825643.44 299.54562 299.54562 17076.768 17076.768 456414.09 456414.09 Loop time of 1566.74 on 1 procs for 1000 steps with 4000 atoms Performance: 0.055 ns/day, 435.205 hours/ns, 0.638 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1566.5 | 1566.5 | 1566.5 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050485 | 0.050485 | 0.050485 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21639 | 0.21639 | 0.21639 | 0.0 | 0.01 Other | | 0.01949 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.053208674316, Press = 44.8204525753505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -825488.6 -825488.6 -825643.44 -825643.44 299.54562 299.54562 17076.768 17076.768 456414.09 456414.09 61000 -825485.36 -825485.36 -825636.47 -825636.47 292.34267 292.34267 17077.762 17077.762 -6224.2632 -6224.2632 Loop time of 1563.99 on 1 procs for 1000 steps with 4000 atoms Performance: 0.055 ns/day, 434.441 hours/ns, 0.639 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1563.6 | 1563.6 | 1563.6 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090096 | 0.090096 | 0.090096 | 0.0 | 0.01 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.27727 | 0.27727 | 0.27727 | 0.0 | 0.02 Other | | 0.01949 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.083443989769, Press = -7.89032140899537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -825485.36 -825485.36 -825636.47 -825636.47 292.34267 292.34267 17077.762 17077.762 -6224.2632 -6224.2632 62000 -825484.11 -825484.11 -825636.67 -825636.67 295.13624 295.13624 17077.389 17077.389 168853.43 168853.43 Loop time of 1576.47 on 1 procs for 1000 steps with 4000 atoms Performance: 0.055 ns/day, 437.908 hours/ns, 0.634 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1576.1 | 1576.1 | 1576.1 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070057 | 0.070057 | 0.070057 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.23713 | 0.23713 | 0.23713 | 0.0 | 0.02 Other | | 0.01957 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.057935657923, Press = -25.2685848704433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -825484.11 -825484.11 -825636.67 -825636.67 295.13624 295.13624 17077.389 17077.389 168853.43 168853.43 63000 -825485.32 -825485.32 -825627.55 -825627.55 275.14805 275.14805 17077.75 17077.75 2831.678 2831.678 Loop time of 1554.61 on 1 procs for 1000 steps with 4000 atoms Performance: 0.056 ns/day, 431.836 hours/ns, 0.643 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1554.3 | 1554.3 | 1554.3 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069494 | 0.069494 | 0.069494 | 0.0 | 0.00 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20467 | 0.20467 | 0.20467 | 0.0 | 0.01 Other | | 0.01923 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.002939233109, Press = 34.6392847339973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -825485.32 -825485.32 -825627.55 -825627.55 275.14805 275.14805 17077.75 17077.75 2831.678 2831.678 64000 -825484.2 -825484.2 -825643.95 -825643.95 309.03303 309.03303 17078.359 17078.359 -289555.09 -289555.09 Loop time of 1582.49 on 1 procs for 1000 steps with 4000 atoms Performance: 0.055 ns/day, 439.581 hours/ns, 0.632 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1582.2 | 1582.2 | 1582.2 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090259 | 0.090259 | 0.090259 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21582 | 0.21582 | 0.21582 | 0.0 | 0.01 Other | | 0.01939 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.982308268656, Press = 34.1163399879769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -825484.2 -825484.2 -825643.95 -825643.95 309.03303 309.03303 17078.359 17078.359 -289555.09 -289555.09 65000 -825471.26 -825471.26 -825618.36 -825618.36 284.57909 284.57909 17077.718 17077.718 24897.475 24897.475 Loop time of 1560.3 on 1 procs for 1000 steps with 4000 atoms Performance: 0.055 ns/day, 433.415 hours/ns, 0.641 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1560 | 1560 | 1560 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050401 | 0.050401 | 0.050401 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.2264 | 0.2264 | 0.2264 | 0.0 | 0.01 Other | | 0.01961 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.013588155531, Press = 5.90442320168106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -825471.26 -825471.26 -825618.36 -825618.36 284.57909 284.57909 17077.718 17077.718 24897.475 24897.475 66000 -825485.08 -825485.08 -825638.05 -825638.05 295.9272 295.9272 17077.972 17077.972 -105209.02 -105209.02 Loop time of 1577.5 on 1 procs for 1000 steps with 4000 atoms Performance: 0.055 ns/day, 438.193 hours/ns, 0.634 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1577.1 | 1577.1 | 1577.1 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090061 | 0.090061 | 0.090061 | 0.0 | 0.01 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24543 | 0.24543 | 0.24543 | 0.0 | 0.02 Other | | 0.03963 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.033029004298, Press = 26.152092580773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -825485.08 -825485.08 -825638.05 -825638.05 295.9272 295.9272 17077.972 17077.972 -105209.02 -105209.02 67000 -825479.44 -825479.44 -825641.35 -825641.35 313.22518 313.22518 17077.247 17077.247 234619.61 234619.61 Loop time of 1649.69 on 1 procs for 1000 steps with 4000 atoms Performance: 0.052 ns/day, 458.248 hours/ns, 0.606 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1649.3 | 1649.3 | 1649.3 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093548 | 0.093548 | 0.093548 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26185 | 0.26185 | 0.26185 | 0.0 | 0.02 Other | | 0.02147 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.049245784884, Press = 52.4973703906904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -825479.44 -825479.44 -825641.35 -825641.35 313.22518 313.22518 17077.247 17077.247 234619.61 234619.61 68000 -825479.58 -825479.58 -825632.64 -825632.64 296.10934 296.10934 17076.876 17076.876 412502.29 412502.29 Loop time of 1576.93 on 1 procs for 1000 steps with 4000 atoms Performance: 0.055 ns/day, 438.036 hours/ns, 0.634 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1576.6 | 1576.6 | 1576.6 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070009 | 0.070009 | 0.070009 | 0.0 | 0.00 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.20603 | 0.20603 | 0.20603 | 0.0 | 0.01 Other | | 0.01944 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.080981110797, Press = 7.02114771257559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -825479.58 -825479.58 -825632.64 -825632.64 296.10934 296.10934 17076.876 17076.876 412502.29 412502.29 69000 -825490.29 -825490.29 -825642.74 -825642.74 294.92011 294.92011 17077.563 17077.563 84876.468 84876.468 Loop time of 1569.61 on 1 procs for 1000 steps with 4000 atoms Performance: 0.055 ns/day, 436.002 hours/ns, 0.637 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1569.3 | 1569.3 | 1569.3 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07049 | 0.07049 | 0.07049 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25681 | 0.25681 | 0.25681 | 0.0 | 0.02 Other | | 0.01953 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.053643074913, Press = 3.65958153992052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -825490.29 -825490.29 -825642.74 -825642.74 294.92011 294.92011 17077.563 17077.563 84876.468 84876.468 70000 -825479.92 -825479.92 -825630.68 -825630.68 291.6421 291.6421 17077.431 17077.431 151436.12 151436.12 Loop time of 1571.89 on 1 procs for 1000 steps with 4000 atoms Performance: 0.055 ns/day, 436.636 hours/ns, 0.636 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1571.6 | 1571.6 | 1571.6 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071176 | 0.071176 | 0.071176 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.19621 | 0.19621 | 0.19621 | 0.0 | 0.01 Other | | 0.01951 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.008163115489, Press = 48.2845063750673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -825479.92 -825479.92 -825630.68 -825630.68 291.6421 291.6421 17077.431 17077.431 151436.12 151436.12 71000 -825482.33 -825482.33 -825643.71 -825643.71 312.20715 312.20715 17078.462 17078.462 -338093.23 -338093.23 Loop time of 1579.61 on 1 procs for 1000 steps with 4000 atoms Performance: 0.055 ns/day, 438.780 hours/ns, 0.633 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1579.3 | 1579.3 | 1579.3 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070292 | 0.070292 | 0.070292 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.20718 | 0.20718 | 0.20718 | 0.0 | 0.01 Other | | 0.01949 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.025528719244, Press = -19.2884933704241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -825482.33 -825482.33 -825643.71 -825643.71 312.20715 312.20715 17078.462 17078.462 -338093.23 -338093.23 72000 -825479.05 -825479.05 -825621.26 -825621.26 275.11241 275.11241 17078.208 17078.208 -206654.01 -206654.01 Loop time of 1979.53 on 1 procs for 1000 steps with 4000 atoms Performance: 0.044 ns/day, 549.871 hours/ns, 0.505 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1979.2 | 1979.2 | 1979.2 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049893 | 0.049893 | 0.049893 | 0.0 | 0.00 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28714 | 0.28714 | 0.28714 | 0.0 | 0.01 Other | | 0.01972 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.045345026048, Press = -27.9426970213269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -825479.05 -825479.05 -825621.26 -825621.26 275.11241 275.11241 17078.208 17078.208 -206654.01 -206654.01 73000 -825479.93 -825479.93 -825629.12 -825629.12 288.62369 288.62369 17078.271 17078.271 -240544.83 -240544.83 Loop time of 2020.04 on 1 procs for 1000 steps with 4000 atoms Performance: 0.043 ns/day, 561.122 hours/ns, 0.495 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2019.7 | 2019.7 | 2019.7 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05048 | 0.05048 | 0.05048 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29533 | 0.29533 | 0.29533 | 0.0 | 0.01 Other | | 0.03953 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.04245279532, Press = 28.4974124181369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -825479.93 -825479.93 -825629.12 -825629.12 288.62369 288.62369 17078.271 17078.271 -240544.83 -240544.83 74000 -825480.39 -825480.39 -825637.01 -825637.01 302.99402 302.99402 17078.479 17078.479 -342498.95 -342498.95 Loop time of 2030.4 on 1 procs for 1000 steps with 4000 atoms Performance: 0.043 ns/day, 563.999 hours/ns, 0.493 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2030 | 2030 | 2030 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10997 | 0.10997 | 0.10997 | 0.0 | 0.01 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26766 | 0.26766 | 0.26766 | 0.0 | 0.01 Other | | 0.01948 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.076069835678, Press = -4.66161382158249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -825480.39 -825480.39 -825637.01 -825637.01 302.99402 302.99402 17078.479 17078.479 -342498.95 -342498.95 75000 -825478.94 -825478.94 -825623.61 -825623.61 279.86957 279.86957 17077.578 17077.578 87519.445 87519.445 Loop time of 2016.55 on 1 procs for 1000 steps with 4000 atoms Performance: 0.043 ns/day, 560.152 hours/ns, 0.496 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2016.1 | 2016.1 | 2016.1 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090057 | 0.090057 | 0.090057 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29513 | 0.29513 | 0.29513 | 0.0 | 0.01 Other | | 0.03934 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.093486106199, Press = -13.1190916301932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -825478.94 -825478.94 -825623.61 -825623.61 279.86957 279.86957 17077.578 17077.578 87519.445 87519.445 76000 -825480.9 -825480.9 -825625.85 -825625.85 280.40657 280.40657 17077.761 17077.761 -182.70819 -182.70819 Loop time of 2021.11 on 1 procs for 1000 steps with 4000 atoms Performance: 0.043 ns/day, 561.420 hours/ns, 0.495 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2020.8 | 2020.8 | 2020.8 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089915 | 0.089915 | 0.089915 | 0.0 | 0.00 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.24423 | 0.24423 | 0.24423 | 0.0 | 0.01 Other | | 0.01935 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.060429178288, Press = 43.4424154112309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -825480.9 -825480.9 -825625.85 -825625.85 280.40657 280.40657 17077.761 17077.761 -182.70819 -182.70819 77000 -825484.3 -825484.3 -825636.54 -825636.54 294.52668 294.52668 17077.742 17077.742 3021.6931 3021.6931 Loop time of 2011.63 on 1 procs for 1000 steps with 4000 atoms Performance: 0.043 ns/day, 558.785 hours/ns, 0.497 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2011.2 | 2011.2 | 2011.2 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10993 | 0.10993 | 0.10993 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.257 | 0.257 | 0.257 | 0.0 | 0.01 Other | | 0.01971 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.04979288518, Press = 45.0562335809372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -825484.3 -825484.3 -825636.54 -825636.54 294.52668 294.52668 17077.742 17077.742 3021.6931 3021.6931 78000 -825481.21 -825481.21 -825622.76 -825622.76 273.84163 273.84163 17077.669 17077.669 45061.579 45061.579 Loop time of 1913.66 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 531.571 hours/ns, 0.523 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1913.3 | 1913.3 | 1913.3 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050481 | 0.050481 | 0.050481 | 0.0 | 0.00 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.28053 | 0.28053 | 0.28053 | 0.0 | 0.01 Other | | 0.01954 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.081471382596, Press = 12.968436763141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -825481.21 -825481.21 -825622.76 -825622.76 273.84163 273.84163 17077.669 17077.669 45061.579 45061.579 79000 -825476.08 -825476.08 -825625.47 -825625.47 289.00007 289.00007 17078.338 17078.338 -269698.85 -269698.85 Loop time of 1911.24 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 530.901 hours/ns, 0.523 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1910.8 | 1910.8 | 1910.8 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070101 | 0.070101 | 0.070101 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29572 | 0.29572 | 0.29572 | 0.0 | 0.02 Other | | 0.05945 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.102400095795, Press = 9.54643446657751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -825476.08 -825476.08 -825625.47 -825625.47 289.00007 289.00007 17078.338 17078.338 -269698.85 -269698.85 80000 -825484.1 -825484.1 -825635.06 -825635.06 292.04659 292.04659 17077.873 17077.873 -57787.382 -57787.382 Loop time of 1923.27 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 534.240 hours/ns, 0.520 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1922.8 | 1922.8 | 1922.8 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049762 | 0.049762 | 0.049762 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36004 | 0.36004 | 0.36004 | 0.0 | 0.02 Other | | 0.03936 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.120471351499, Press = 23.7630690328862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -825484.1 -825484.1 -825635.06 -825635.06 292.04659 292.04659 17077.873 17077.873 -57787.382 -57787.382 81000 -825478.57 -825478.57 -825628.9 -825628.9 290.82261 290.82261 17078.158 17078.158 -189107.54 -189107.54 Loop time of 1905.42 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 529.284 hours/ns, 0.525 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1905.1 | 1905.1 | 1905.1 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089797 | 0.089797 | 0.089797 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23709 | 0.23709 | 0.23709 | 0.0 | 0.01 Other | | 0.01932 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.158290140314, Press = -16.1167310639634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -825478.57 -825478.57 -825628.9 -825628.9 290.82261 290.82261 17078.158 17078.158 -189107.54 -189107.54 82000 -825481.98 -825481.98 -825636.7 -825636.7 299.31546 299.31546 17078.129 17078.129 -176683.1 -176683.1 Loop time of 1912.92 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 531.368 hours/ns, 0.523 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1912.6 | 1912.6 | 1912.6 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069841 | 0.069841 | 0.069841 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26554 | 0.26554 | 0.26554 | 0.0 | 0.01 Other | | 0.0193 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.15604232705, Press = -8.7159669624205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -825481.98 -825481.98 -825636.7 -825636.7 299.31546 299.31546 17078.129 17078.129 -176683.1 -176683.1 83000 -825489.98 -825489.98 -825650.7 -825650.7 310.92865 310.92865 17077.847 17077.847 -53056.912 -53056.912 Loop time of 1915.53 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 532.092 hours/ns, 0.522 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1915.1 | 1915.1 | 1915.1 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070012 | 0.070012 | 0.070012 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27502 | 0.27502 | 0.27502 | 0.0 | 0.01 Other | | 0.05941 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.138634766299, Press = 20.8211578643706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -825489.98 -825489.98 -825650.7 -825650.7 310.92865 310.92865 17077.847 17077.847 -53056.912 -53056.912 84000 -825476.11 -825476.11 -825627.59 -825627.59 293.04553 293.04553 17077.746 17077.746 7981.727 7981.727 Loop time of 1885.66 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 523.793 hours/ns, 0.530 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1885.3 | 1885.3 | 1885.3 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072528 | 0.072528 | 0.072528 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20465 | 0.20465 | 0.20465 | 0.0 | 0.01 Other | | 0.06941 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.17676546116, Press = -3.49022311869573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -825476.11 -825476.11 -825627.59 -825627.59 293.04553 293.04553 17077.746 17077.746 7981.727 7981.727 85000 -825483.94 -825483.94 -825638.91 -825638.91 299.80401 299.80401 17077.44 17077.44 144851.99 144851.99 Loop time of 1917.78 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 532.717 hours/ns, 0.521 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1917.4 | 1917.4 | 1917.4 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0902 | 0.0902 | 0.0902 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27649 | 0.27649 | 0.27649 | 0.0 | 0.01 Other | | 0.01934 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.175810449643, Press = 7.33555072047094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -825483.94 -825483.94 -825638.91 -825638.91 299.80401 299.80401 17077.44 17077.44 144851.99 144851.99 86000 -825482.6 -825482.6 -825641.58 -825641.58 307.54548 307.54548 17077.516 17077.516 106453.34 106453.34 Loop time of 1917.35 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 532.598 hours/ns, 0.522 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1917 | 1917 | 1917 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072235 | 0.072235 | 0.072235 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27272 | 0.27272 | 0.27272 | 0.0 | 0.01 Other | | 0.03935 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.182083046542, Press = 35.9257195570062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -825482.6 -825482.6 -825641.58 -825641.58 307.54548 307.54548 17077.516 17077.516 106453.34 106453.34 87000 -825487.86 -825487.86 -825647.4 -825647.4 308.6312 308.6312 17077.756 17077.756 -8018.1289 -8018.1289 Loop time of 1906.14 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 529.483 hours/ns, 0.525 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1905.8 | 1905.8 | 1905.8 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06994 | 0.06994 | 0.06994 | 0.0 | 0.00 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.23472 | 0.23472 | 0.23472 | 0.0 | 0.01 Other | | 0.01938 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.205893098882, Press = 6.95280289205003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -825487.86 -825487.86 -825647.4 -825647.4 308.6312 308.6312 17077.756 17077.756 -8018.1289 -8018.1289 88000 -825478.29 -825478.29 -825637.95 -825637.95 308.87872 308.87872 17077.501 17077.501 117264.73 117264.73 Loop time of 1837.64 on 1 procs for 1000 steps with 4000 atoms Performance: 0.047 ns/day, 510.456 hours/ns, 0.544 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1837.3 | 1837.3 | 1837.3 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06995 | 0.06995 | 0.06995 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21634 | 0.21634 | 0.21634 | 0.0 | 0.01 Other | | 0.01927 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.216175486638, Press = 13.4442555815097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -825478.29 -825478.29 -825637.95 -825637.95 308.87872 308.87872 17077.501 17077.501 117264.73 117264.73 89000 -825479.18 -825479.18 -825629.73 -825629.73 291.26584 291.26584 17077.664 17077.664 41141.021 41141.021 Loop time of 1795.95 on 1 procs for 1000 steps with 4000 atoms Performance: 0.048 ns/day, 498.874 hours/ns, 0.557 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1795.5 | 1795.5 | 1795.5 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090013 | 0.090013 | 0.090013 | 0.0 | 0.01 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30345 | 0.30345 | 0.30345 | 0.0 | 0.02 Other | | 0.0193 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.187096561403, Press = 47.8915149380393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -825479.18 -825479.18 -825629.73 -825629.73 291.26584 291.26584 17077.664 17077.664 41141.021 41141.021 90000 -825490.08 -825490.08 -825645.45 -825645.45 300.57107 300.57107 17077.705 17077.705 15500.014 15500.014 Loop time of 1767.35 on 1 procs for 1000 steps with 4000 atoms Performance: 0.049 ns/day, 490.930 hours/ns, 0.566 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1767.1 | 1767.1 | 1767.1 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070293 | 0.070293 | 0.070293 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.17525 | 0.17525 | 0.17525 | 0.0 | 0.01 Other | | 0.03937 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.192660184474, Press = 23.7935918290244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -825490.08 -825490.08 -825645.45 -825645.45 300.57107 300.57107 17077.705 17077.705 15500.014 15500.014 91000 -825477.76 -825477.76 -825624.75 -825624.75 284.37341 284.37341 17078.102 17078.102 -157512.49 -157512.49 Loop time of 1609.23 on 1 procs for 1000 steps with 4000 atoms Performance: 0.054 ns/day, 447.007 hours/ns, 0.621 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1609 | 1609 | 1609 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069356 | 0.069356 | 0.069356 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17461 | 0.17461 | 0.17461 | 0.0 | 0.01 Other | | 0.01924 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.18524244255, Press = 4.30625759295736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -825477.76 -825477.76 -825624.75 -825624.75 284.37341 284.37341 17078.102 17078.102 -157512.49 -157512.49 92000 -825480.68 -825480.68 -825625.37 -825625.37 279.91062 279.91062 17078.861 17078.861 -517544.33 -517544.33 Loop time of 1555.23 on 1 procs for 1000 steps with 4000 atoms Performance: 0.056 ns/day, 432.007 hours/ns, 0.643 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1554.9 | 1554.9 | 1554.9 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13 | 0.13 | 0.13 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2156 | 0.2156 | 0.2156 | 0.0 | 0.01 Other | | 0.01927 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.172983849527, Press = 9.50611576417298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -825480.68 -825480.68 -825625.37 -825625.37 279.91062 279.91062 17078.861 17078.861 -517544.33 -517544.33 93000 -825483.24 -825483.24 -825636.84 -825636.84 297.13921 297.13921 17078.377 17078.377 -293985.99 -293985.99 Loop time of 1574.47 on 1 procs for 1000 steps with 4000 atoms Performance: 0.055 ns/day, 437.354 hours/ns, 0.635 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1574.2 | 1574.2 | 1574.2 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069927 | 0.069927 | 0.069927 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.19575 | 0.19575 | 0.19575 | 0.0 | 0.01 Other | | 0.01923 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.183968106683, Press = -4.50198114692498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -825483.24 -825483.24 -825636.84 -825636.84 297.13921 297.13921 17078.377 17078.377 -293985.99 -293985.99 94000 -825484.26 -825484.26 -825638.14 -825638.14 297.67882 297.67882 17078.396 17078.396 -303682.86 -303682.86 Loop time of 1555.92 on 1 procs for 1000 steps with 4000 atoms Performance: 0.056 ns/day, 432.201 hours/ns, 0.643 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1555.6 | 1555.6 | 1555.6 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069842 | 0.069842 | 0.069842 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19903 | 0.19903 | 0.19903 | 0.0 | 0.01 Other | | 0.03584 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.202796499928, Press = -25.6498297417716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -825484.26 -825484.26 -825638.14 -825638.14 297.67882 297.67882 17078.396 17078.396 -303682.86 -303682.86 95000 -825486.26 -825486.26 -825639.15 -825639.15 295.77319 295.77319 17078.255 17078.255 -240069.98 -240069.98 Loop time of 1489.86 on 1 procs for 1000 steps with 4000 atoms Performance: 0.058 ns/day, 413.850 hours/ns, 0.671 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1489.6 | 1489.6 | 1489.6 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049766 | 0.049766 | 0.049766 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19493 | 0.19493 | 0.19493 | 0.0 | 0.01 Other | | 0.01932 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.190408548901, Press = 8.48895740914547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -825486.26 -825486.26 -825639.15 -825639.15 295.77319 295.77319 17078.255 17078.255 -240069.98 -240069.98 96000 -825484.79 -825484.79 -825632.13 -825632.13 285.05499 285.05499 17077.86 17077.86 -49218.589 -49218.589 Loop time of 1344.88 on 1 procs for 1000 steps with 4000 atoms Performance: 0.064 ns/day, 373.578 hours/ns, 0.744 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1344.6 | 1344.6 | 1344.6 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049886 | 0.049886 | 0.049886 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.17547 | 0.17547 | 0.17547 | 0.0 | 0.01 Other | | 0.01964 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.19692554488, Press = 19.8458778371045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -825484.79 -825484.79 -825632.13 -825632.13 285.05499 285.05499 17077.86 17077.86 -49218.589 -49218.589 97000 -825481.87 -825481.87 -825636.71 -825636.71 299.54866 299.54866 17077.934 17077.934 -86162.266 -86162.266 Loop time of 1341.09 on 1 procs for 1000 steps with 4000 atoms Performance: 0.064 ns/day, 372.526 hours/ns, 0.746 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1340.8 | 1340.8 | 1340.8 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049649 | 0.049649 | 0.049649 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21521 | 0.21521 | 0.21521 | 0.0 | 0.02 Other | | 0.01911 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.202007968471, Press = -9.00313840174749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -825481.87 -825481.87 -825636.71 -825636.71 299.54866 299.54866 17077.934 17077.934 -86162.266 -86162.266 98000 -825485.95 -825485.95 -825644.24 -825644.24 306.21949 306.21949 17077.261 17077.261 225297.12 225297.12 Loop time of 1350.32 on 1 procs for 1000 steps with 4000 atoms Performance: 0.064 ns/day, 375.089 hours/ns, 0.741 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1350 | 1350 | 1350 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049452 | 0.049452 | 0.049452 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22544 | 0.22544 | 0.22544 | 0.0 | 0.02 Other | | 0.01946 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.182547307065, Press = 23.572616052929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -825485.95 -825485.95 -825644.24 -825644.24 306.21949 306.21949 17077.261 17077.261 225297.12 225297.12 99000 -825486.91 -825486.91 -825640.42 -825640.42 296.97023 296.97023 17077.012 17077.012 343245.39 343245.39 Loop time of 1348.73 on 1 procs for 1000 steps with 4000 atoms Performance: 0.064 ns/day, 374.648 hours/ns, 0.741 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1348.4 | 1348.4 | 1348.4 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070436 | 0.070436 | 0.070436 | 0.0 | 0.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.2168 | 0.2168 | 0.2168 | 0.0 | 0.02 Other | | 0.03932 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.153690259377, Press = 45.1918364293728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -825486.91 -825486.91 -825640.42 -825640.42 296.97023 296.97023 17077.012 17077.012 343245.39 343245.39 100000 -825481.4 -825481.4 -825638.45 -825638.45 303.83356 303.83356 17077.371 17077.371 177191.38 177191.38 Loop time of 1351.53 on 1 procs for 1000 steps with 4000 atoms Performance: 0.064 ns/day, 375.426 hours/ns, 0.740 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1351.3 | 1351.3 | 1351.3 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052447 | 0.052447 | 0.052447 | 0.0 | 0.00 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.17592 | 0.17592 | 0.17592 | 0.0 | 0.01 Other | | 0.01937 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.175685088842, Press = 1.45394491275319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -825481.4 -825481.4 -825638.45 -825638.45 303.83356 303.83356 17077.371 17077.371 177191.38 177191.38 101000 -825480.41 -825480.41 -825626.23 -825626.23 282.08062 282.08062 17077.567 17077.567 90658.631 90658.631 Loop time of 1344.96 on 1 procs for 1000 steps with 4000 atoms Performance: 0.064 ns/day, 373.600 hours/ns, 0.744 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1344.7 | 1344.7 | 1344.7 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049703 | 0.049703 | 0.049703 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.23107 | 0.23107 | 0.23107 | 0.0 | 0.02 Other | | 0.01923 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.165894810671, Press = 10.826098118993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -825480.41 -825480.41 -825626.23 -825626.23 282.08062 282.08062 17077.567 17077.567 90658.631 90658.631 102000 -825481.09 -825481.09 -825639.75 -825639.75 306.93642 306.93642 17078.181 17078.181 -203511.24 -203511.24 Loop time of 1334.28 on 1 procs for 1000 steps with 4000 atoms Performance: 0.065 ns/day, 370.633 hours/ns, 0.749 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1334 | 1334 | 1334 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069793 | 0.069793 | 0.069793 | 0.0 | 0.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19565 | 0.19565 | 0.19565 | 0.0 | 0.01 Other | | 0.01941 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.144574711912, Press = 38.1496595981023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -825481.09 -825481.09 -825639.75 -825639.75 306.93642 306.93642 17078.181 17078.181 -203511.24 -203511.24 103000 -825486.43 -825486.43 -825641.93 -825641.93 300.82648 300.82648 17078.435 17078.435 -323140.56 -323140.56 Loop time of 1339.74 on 1 procs for 1000 steps with 4000 atoms Performance: 0.064 ns/day, 372.150 hours/ns, 0.746 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1339.5 | 1339.5 | 1339.5 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069898 | 0.069898 | 0.069898 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.18456 | 0.18456 | 0.18456 | 0.0 | 0.01 Other | | 0.01926 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.177444384724, Press = -4.78668577385253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -825486.43 -825486.43 -825641.93 -825641.93 300.82648 300.82648 17078.435 17078.435 -323140.56 -323140.56 104000 -825477.84 -825477.84 -825632.86 -825632.86 299.91532 299.91532 17078.81 17078.81 -494358.59 -494358.59 Loop time of 1344.4 on 1 procs for 1000 steps with 4000 atoms Performance: 0.064 ns/day, 373.443 hours/ns, 0.744 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1344.1 | 1344.1 | 1344.1 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069606 | 0.069606 | 0.069606 | 0.0 | 0.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19775 | 0.19775 | 0.19775 | 0.0 | 0.01 Other | | 0.01916 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.191021870497, Press = -24.8425605201689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -825477.84 -825477.84 -825632.86 -825632.86 299.91532 299.91532 17078.81 17078.81 -494358.59 -494358.59 105000 -825483.13 -825483.13 -825636.33 -825636.33 296.36434 296.36434 17078.572 17078.572 -385771.82 -385771.82 Loop time of 1351.44 on 1 procs for 1000 steps with 4000 atoms Performance: 0.064 ns/day, 375.400 hours/ns, 0.740 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1351.2 | 1351.2 | 1351.2 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090235 | 0.090235 | 0.090235 | 0.0 | 0.01 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.17384 | 0.17384 | 0.17384 | 0.0 | 0.01 Other | | 0.01935 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.18972918007, Press = 6.49749962424327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -825483.13 -825483.13 -825636.33 -825636.33 296.36434 296.36434 17078.572 17078.572 -385771.82 -385771.82 106000 -825480.53 -825480.53 -825634.97 -825634.97 298.76733 298.76733 17077.833 17077.833 -39766.863 -39766.863 Loop time of 1350.04 on 1 procs for 1000 steps with 4000 atoms Performance: 0.064 ns/day, 375.010 hours/ns, 0.741 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1349.8 | 1349.8 | 1349.8 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069669 | 0.069669 | 0.069669 | 0.0 | 0.01 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1745 | 0.1745 | 0.1745 | 0.0 | 0.01 Other | | 0.01934 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.204370372682, Press = 4.0454138677154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -825480.53 -825480.53 -825634.97 -825634.97 298.76733 298.76733 17077.833 17077.833 -39766.863 -39766.863 107000 -825485.75 -825485.75 -825635.24 -825635.24 289.2151 289.2151 17077.86 17077.86 -53213.368 -53213.368 Loop time of 1345.33 on 1 procs for 1000 steps with 4000 atoms Performance: 0.064 ns/day, 373.704 hours/ns, 0.743 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1345 | 1345 | 1345 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069626 | 0.069626 | 0.069626 | 0.0 | 0.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21522 | 0.21522 | 0.21522 | 0.0 | 0.02 Other | | 0.01934 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.218950003173, Press = -15.6703974194455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -825485.75 -825485.75 -825635.24 -825635.24 289.2151 289.2151 17077.86 17077.86 -53213.368 -53213.368 108000 -825475.06 -825475.06 -825628.54 -825628.54 296.9228 296.9228 17077.539 17077.539 104890.86 104890.86 Loop time of 1339.59 on 1 procs for 1000 steps with 4000 atoms Performance: 0.064 ns/day, 372.108 hours/ns, 0.746 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1339.3 | 1339.3 | 1339.3 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08938 | 0.08938 | 0.08938 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21648 | 0.21648 | 0.21648 | 0.0 | 0.02 Other | | 0.01955 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.207246098437, Press = 18.666050284239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -825475.06 -825475.06 -825628.54 -825628.54 296.9228 296.9228 17077.539 17077.539 104890.86 104890.86 109000 -825481.84 -825481.84 -825631.77 -825631.77 290.05597 290.05597 17077.52 17077.52 109705.02 109705.02 Loop time of 1452.75 on 1 procs for 1000 steps with 4000 atoms Performance: 0.059 ns/day, 403.541 hours/ns, 0.688 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1452.4 | 1452.4 | 1452.4 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073144 | 0.073144 | 0.073144 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20507 | 0.20507 | 0.20507 | 0.0 | 0.01 Other | | 0.02111 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.214821782702, Press = 26.0474811473042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -825481.84 -825481.84 -825631.77 -825631.77 290.05597 290.05597 17077.52 17077.52 109705.02 109705.02 110000 -825480.03 -825480.03 -825628.71 -825628.71 287.63676 287.63676 17077.684 17077.684 33394.947 33394.947 Loop time of 1377.04 on 1 procs for 1000 steps with 4000 atoms Performance: 0.063 ns/day, 382.510 hours/ns, 0.726 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1376.8 | 1376.8 | 1376.8 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050998 | 0.050998 | 0.050998 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20205 | 0.20205 | 0.20205 | 0.0 | 0.01 Other | | 0.02009 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.232192952512, Press = 5.20911722243681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -825480.03 -825480.03 -825628.71 -825628.71 287.63676 287.63676 17077.684 17077.684 33394.947 33394.947 111000 -825484.06 -825484.06 -825641.55 -825641.55 304.66158 304.66158 17077.164 17077.164 272977.16 272977.16 Loop time of 1342.7 on 1 procs for 1000 steps with 4000 atoms Performance: 0.064 ns/day, 372.973 hours/ns, 0.745 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1342.4 | 1342.4 | 1342.4 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069944 | 0.069944 | 0.069944 | 0.0 | 0.01 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.17646 | 0.17646 | 0.17646 | 0.0 | 0.01 Other | | 0.01927 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.220339965625, Press = 25.6351111587595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -825484.06 -825484.06 -825641.55 -825641.55 304.66158 304.66158 17077.164 17077.164 272977.16 272977.16 112000 -825483.08 -825483.08 -825635.8 -825635.8 295.44382 295.44382 17077.062 17077.062 321685.3 321685.3 Loop time of 1348.8 on 1 procs for 1000 steps with 4000 atoms Performance: 0.064 ns/day, 374.666 hours/ns, 0.741 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1348.5 | 1348.5 | 1348.5 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049917 | 0.049917 | 0.049917 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.17584 | 0.17584 | 0.17584 | 0.0 | 0.01 Other | | 0.03953 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.232428368402, Press = 37.5731336277654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -825483.08 -825483.08 -825635.8 -825635.8 295.44382 295.44382 17077.062 17077.062 321685.3 321685.3 113000 -825478.21 -825478.21 -825629.57 -825629.57 292.82968 292.82968 17077.241 17077.241 243297.01 243297.01 Loop time of 1350.87 on 1 procs for 1000 steps with 4000 atoms Performance: 0.064 ns/day, 375.242 hours/ns, 0.740 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1350.6 | 1350.6 | 1350.6 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049793 | 0.049793 | 0.049793 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21531 | 0.21531 | 0.21531 | 0.0 | 0.02 Other | | 0.01926 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.255111782059, Press = 6.88375377877867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -825478.21 -825478.21 -825629.57 -825629.57 292.82968 292.82968 17077.241 17077.241 243297.01 243297.01 114000 -825489.59 -825489.59 -825650.14 -825650.14 310.59381 310.59381 17077.786 17077.786 -24019.836 -24019.836 Loop time of 1354.24 on 1 procs for 1000 steps with 4000 atoms Performance: 0.064 ns/day, 376.179 hours/ns, 0.738 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1354 | 1354 | 1354 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050202 | 0.050202 | 0.050202 | 0.0 | 0.00 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.15649 | 0.15649 | 0.15649 | 0.0 | 0.01 Other | | 0.01946 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.254471855346, Press = 9.15724293580686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -825489.59 -825489.59 -825650.14 -825650.14 310.59381 310.59381 17077.786 17077.786 -24019.836 -24019.836 115000 -825477.06 -825477.06 -825626.92 -825626.92 289.90341 289.90341 17078.111 17078.111 -167486.54 -167486.54 Loop time of 1346.54 on 1 procs for 1000 steps with 4000 atoms Performance: 0.064 ns/day, 374.039 hours/ns, 0.743 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1346.3 | 1346.3 | 1346.3 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067497 | 0.067497 | 0.067497 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1963 | 0.1963 | 0.1963 | 0.0 | 0.01 Other | | 0.01946 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.254093914811, Press = 23.4592400686427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -825477.06 -825477.06 -825626.92 -825626.92 289.90341 289.90341 17078.111 17078.111 -167486.54 -167486.54 116000 -825481.84 -825481.84 -825624.09 -825624.09 275.19148 275.19148 17078 17078 -112271.66 -112271.66 Loop time of 1349.1 on 1 procs for 1000 steps with 4000 atoms Performance: 0.064 ns/day, 374.751 hours/ns, 0.741 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1348.8 | 1348.8 | 1348.8 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050067 | 0.050067 | 0.050067 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.19849 | 0.19849 | 0.19849 | 0.0 | 0.01 Other | | 0.01938 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.281256052349, Press = -5.04185661122647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -825481.84 -825481.84 -825624.09 -825624.09 275.19148 275.19148 17078 17078 -112271.66 -112271.66 117000 -825480.36 -825480.36 -825639.74 -825639.74 308.34142 308.34142 17078.381 17078.381 -298217.44 -298217.44 Loop time of 1358.36 on 1 procs for 1000 steps with 4000 atoms Performance: 0.064 ns/day, 377.322 hours/ns, 0.736 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1358.1 | 1358.1 | 1358.1 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070575 | 0.070575 | 0.070575 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.19702 | 0.19702 | 0.19702 | 0.0 | 0.01 Other | | 0.01962 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.286862949614, Press = -15.1450306574352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -825480.36 -825480.36 -825639.74 -825639.74 308.34142 308.34142 17078.381 17078.381 -298217.44 -298217.44 118000 -825481.95 -825481.95 -825628.36 -825628.36 283.24862 283.24862 17078.407 17078.407 -304406.53 -304406.53 Loop time of 1345.32 on 1 procs for 1000 steps with 4000 atoms Performance: 0.064 ns/day, 373.700 hours/ns, 0.743 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1345 | 1345 | 1345 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069833 | 0.069833 | 0.069833 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19655 | 0.19655 | 0.19655 | 0.0 | 0.01 Other | | 0.01937 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.266007025064, Press = 5.81921554166324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -825481.95 -825481.95 -825628.36 -825628.36 283.24862 283.24862 17078.407 17078.407 -304406.53 -304406.53 119000 -825479.07 -825479.07 -825630.68 -825630.68 293.30735 293.30735 17077.768 17077.768 -6687.5887 -6687.5887 Loop time of 1343.16 on 1 procs for 1000 steps with 4000 atoms Performance: 0.064 ns/day, 373.099 hours/ns, 0.745 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1342.8 | 1342.8 | 1342.8 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052443 | 0.052443 | 0.052443 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23511 | 0.23511 | 0.23511 | 0.0 | 0.02 Other | | 0.01934 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.265811854403, Press = -3.10520174193981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -825479.07 -825479.07 -825630.68 -825630.68 293.30735 293.30735 17077.768 17077.768 -6687.5887 -6687.5887 120000 -825484.72 -825484.72 -825627.68 -825627.68 276.55701 276.55701 17077.84 17077.84 -38583.117 -38583.117 Loop time of 1369.38 on 1 procs for 1000 steps with 4000 atoms Performance: 0.063 ns/day, 380.383 hours/ns, 0.730 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1369.1 | 1369.1 | 1369.1 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050379 | 0.050379 | 0.050379 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1966 | 0.1966 | 0.1966 | 0.0 | 0.01 Other | | 0.03954 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.241725737156, Press = 1.5448007828554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -825484.72 -825484.72 -825627.68 -825627.68 276.55701 276.55701 17077.84 17077.84 -38583.117 -38583.117 121000 -825481.13 -825481.13 -825630.57 -825630.57 289.10284 289.10284 17077.306 17077.306 209666.44 209666.44 Loop time of 1387.03 on 1 procs for 1000 steps with 4000 atoms Performance: 0.062 ns/day, 385.286 hours/ns, 0.721 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1386.8 | 1386.8 | 1386.8 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050639 | 0.050639 | 0.050639 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16762 | 0.16762 | 0.16762 | 0.0 | 0.01 Other | | 0.03976 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.225362672709, Press = 30.4459364793531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -825481.13 -825481.13 -825630.57 -825630.57 289.10284 289.10284 17077.306 17077.306 209666.44 209666.44 122000 -825481.34 -825481.34 -825632.02 -825632.02 291.50436 291.50436 17077.364 17077.364 183357.04 183357.04 Loop time of 1338.25 on 1 procs for 1000 steps with 4000 atoms Performance: 0.065 ns/day, 371.737 hours/ns, 0.747 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1338 | 1338 | 1338 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050083 | 0.050083 | 0.050083 | 0.0 | 0.00 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1758 | 0.1758 | 0.1758 | 0.0 | 0.01 Other | | 0.03943 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.221359013922, Press = 20.9534257251824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -825481.34 -825481.34 -825632.02 -825632.02 291.50436 291.50436 17077.364 17077.364 183357.04 183357.04 123000 -825486.41 -825486.41 -825634.04 -825634.04 285.60133 285.60133 17077.43 17077.43 151370.97 151370.97 Loop time of 1339.03 on 1 procs for 1000 steps with 4000 atoms Performance: 0.065 ns/day, 371.953 hours/ns, 0.747 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1338.8 | 1338.8 | 1338.8 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070017 | 0.070017 | 0.070017 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15621 | 0.15621 | 0.15621 | 0.0 | 0.01 Other | | 0.03948 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.222918993192, Press = 12.8299149426521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -825486.41 -825486.41 -825634.04 -825634.04 285.60133 285.60133 17077.43 17077.43 151370.97 151370.97 124000 -825478.35 -825478.35 -825631.11 -825631.11 295.51801 295.51801 17077.18 17077.18 269591.53 269591.53 Loop time of 1347.25 on 1 procs for 1000 steps with 4000 atoms Performance: 0.064 ns/day, 374.237 hours/ns, 0.742 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1347 | 1347 | 1347 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05002 | 0.05002 | 0.05002 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.21673 | 0.21673 | 0.21673 | 0.0 | 0.02 Other | | 0.01953 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.216613390172, Press = 28.0312212033672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -825478.35 -825478.35 -825631.11 -825631.11 295.51801 295.51801 17077.18 17077.18 269591.53 269591.53 125000 -825481.49 -825481.49 -825636.52 -825636.52 299.91282 299.91282 17077.703 17077.703 23587.887 23587.887 Loop time of 1338.6 on 1 procs for 1000 steps with 4000 atoms Performance: 0.065 ns/day, 371.834 hours/ns, 0.747 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1338.3 | 1338.3 | 1338.3 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050027 | 0.050027 | 0.050027 | 0.0 | 0.00 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.19595 | 0.19595 | 0.19595 | 0.0 | 0.01 Other | | 0.01935 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.227249953665, Press = 13.8898932185318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -825481.49 -825481.49 -825636.52 -825636.52 299.91282 299.91282 17077.703 17077.703 23587.887 23587.887 126000 -825482.68 -825482.68 -825629.39 -825629.39 283.80845 283.80845 17077.652 17077.652 50264.028 50264.028 Loop time of 1351.58 on 1 procs for 1000 steps with 4000 atoms Performance: 0.064 ns/day, 375.440 hours/ns, 0.740 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1351.3 | 1351.3 | 1351.3 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050073 | 0.050073 | 0.050073 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21643 | 0.21643 | 0.21643 | 0.0 | 0.02 Other | | 0.01936 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.25714477729, Press = -5.72244120780675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -825482.68 -825482.68 -825629.39 -825629.39 283.80845 283.80845 17077.652 17077.652 50264.028 50264.028 127000 -825477.55 -825477.55 -825634.19 -825634.19 303.03264 303.03264 17077.818 17077.818 -29210.888 -29210.888 Loop time of 1346.88 on 1 procs for 1000 steps with 4000 atoms Performance: 0.064 ns/day, 374.134 hours/ns, 0.742 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1346.7 | 1346.7 | 1346.7 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049806 | 0.049806 | 0.049806 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1559 | 0.1559 | 0.1559 | 0.0 | 0.01 Other | | 0.01929 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.251118805332, Press = 19.0066470601664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -825477.55 -825477.55 -825634.19 -825634.19 303.03264 303.03264 17077.818 17077.818 -29210.888 -29210.888 128000 -825484.82 -825484.82 -825638.57 -825638.57 297.43827 297.43827 17078.513 17078.513 -359161.75 -359161.75 Loop time of 1346.88 on 1 procs for 1000 steps with 4000 atoms Performance: 0.064 ns/day, 374.134 hours/ns, 0.742 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1346.7 | 1346.7 | 1346.7 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050029 | 0.050029 | 0.050029 | 0.0 | 0.00 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.15566 | 0.15566 | 0.15566 | 0.0 | 0.01 Other | | 0.02045 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.249759222494, Press = 7.69587640745659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -825484.82 -825484.82 -825638.57 -825638.57 297.43827 297.43827 17078.513 17078.513 -359161.75 -359161.75 129000 -825482.22 -825482.22 -825630.5 -825630.5 286.85781 286.85781 17077.984 17077.984 -107597.98 -107597.98 Loop time of 1342.32 on 1 procs for 1000 steps with 4000 atoms Performance: 0.064 ns/day, 372.866 hours/ns, 0.745 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1342.1 | 1342.1 | 1342.1 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052791 | 0.052791 | 0.052791 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16626 | 0.16626 | 0.16626 | 0.0 | 0.01 Other | | 0.01944 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.260696318663, Press = -15.7657502951348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -825482.22 -825482.22 -825630.5 -825630.5 286.85781 286.85781 17077.984 17077.984 -107597.98 -107597.98 130000 -825489.43 -825489.43 -825644.1 -825644.1 299.21665 299.21665 17078.133 17078.133 -183055.14 -183055.14 Loop time of 1642.49 on 1 procs for 1000 steps with 4000 atoms Performance: 0.053 ns/day, 456.248 hours/ns, 0.609 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1642.2 | 1642.2 | 1642.2 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069881 | 0.069881 | 0.069881 | 0.0 | 0.00 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21592 | 0.21592 | 0.21592 | 0.0 | 0.01 Other | | 0.01946 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.234802868024, Press = 4.57457053152171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -825489.43 -825489.43 -825644.1 -825644.1 299.21665 299.21665 17078.133 17078.133 -183055.14 -183055.14 131000 -825486.35 -825486.35 -825638.57 -825638.57 294.48083 294.48083 17077.799 17077.799 -26395.646 -26395.646 Loop time of 1788.5 on 1 procs for 1000 steps with 4000 atoms Performance: 0.048 ns/day, 496.806 hours/ns, 0.559 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1788.1 | 1788.1 | 1788.1 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11002 | 0.11002 | 0.11002 | 0.0 | 0.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24641 | 0.24641 | 0.24641 | 0.0 | 0.01 Other | | 0.01959 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.233389571524, Press = 20.6132894738482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -825486.35 -825486.35 -825638.57 -825638.57 294.48083 294.48083 17077.799 17077.799 -26395.646 -26395.646 132000 -825473.97 -825473.97 -825619.2 -825619.2 280.96804 280.96804 17077.862 17077.862 -43903.046 -43903.046 Loop time of 1807.03 on 1 procs for 1000 steps with 4000 atoms Performance: 0.048 ns/day, 501.953 hours/ns, 0.553 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1806.6 | 1806.6 | 1806.6 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090071 | 0.090071 | 0.090071 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29645 | 0.29645 | 0.29645 | 0.0 | 0.02 Other | | 0.01946 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.254454705311, Press = -4.30344457197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -825473.97 -825473.97 -825619.2 -825619.2 280.96804 280.96804 17077.862 17077.862 -43903.046 -43903.046 133000 -825485.17 -825485.17 -825636.49 -825636.49 292.74787 292.74787 17078.303 17078.303 -260402.31 -260402.31 Loop time of 1793.68 on 1 procs for 1000 steps with 4000 atoms Performance: 0.048 ns/day, 498.245 hours/ns, 0.558 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1793.4 | 1793.4 | 1793.4 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050986 | 0.050986 | 0.050986 | 0.0 | 0.00 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25701 | 0.25701 | 0.25701 | 0.0 | 0.01 Other | | 0.0195 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.260272202349, Press = 3.37267107444124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -825485.17 -825485.17 -825636.49 -825636.49 292.74787 292.74787 17078.303 17078.303 -260402.31 -260402.31 134000 -825477.29 -825477.29 -825628.29 -825628.29 292.12737 292.12737 17077.558 17077.558 94524.19 94524.19 Loop time of 1796.76 on 1 procs for 1000 steps with 4000 atoms Performance: 0.048 ns/day, 499.100 hours/ns, 0.557 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1796.4 | 1796.4 | 1796.4 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070202 | 0.070202 | 0.070202 | 0.0 | 0.00 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25581 | 0.25581 | 0.25581 | 0.0 | 0.01 Other | | 0.01952 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.246558745313, Press = 37.6106443008797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -825477.29 -825477.29 -825628.29 -825628.29 292.12737 292.12737 17077.558 17077.558 94524.19 94524.19 135000 -825482.73 -825482.73 -825629.36 -825629.36 283.66078 283.66078 17076.967 17076.967 369644.85 369644.85 Loop time of 1800.3 on 1 procs for 1000 steps with 4000 atoms Performance: 0.048 ns/day, 500.085 hours/ns, 0.555 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1799.9 | 1799.9 | 1799.9 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080214 | 0.080214 | 0.080214 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32913 | 0.32913 | 0.32913 | 0.0 | 0.02 Other | | 0.03957 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.259352224684, Press = 23.3166532667049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -825482.73 -825482.73 -825629.36 -825629.36 283.66078 283.66078 17076.967 17076.967 369644.85 369644.85 136000 -825480.62 -825480.62 -825630.87 -825630.87 290.65588 290.65588 17077.091 17077.091 311621.56 311621.56 Loop time of 1801.99 on 1 procs for 1000 steps with 4000 atoms Performance: 0.048 ns/day, 500.552 hours/ns, 0.555 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1801.6 | 1801.6 | 1801.6 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070163 | 0.070163 | 0.070163 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24613 | 0.24613 | 0.24613 | 0.0 | 0.01 Other | | 0.03946 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.2679792146, Press = 5.7812461390677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -825480.62 -825480.62 -825630.87 -825630.87 290.65588 290.65588 17077.091 17077.091 311621.56 311621.56 137000 -825488.93 -825488.93 -825639.46 -825639.46 291.19762 291.19762 17077.06 17077.06 323019.74 323019.74 Loop time of 1713.59 on 1 procs for 1000 steps with 4000 atoms Performance: 0.050 ns/day, 475.997 hours/ns, 0.584 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1713.3 | 1713.3 | 1713.3 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050193 | 0.050193 | 0.050193 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20819 | 0.20819 | 0.20819 | 0.0 | 0.01 Other | | 0.01952 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.243999742736, Press = 26.5644491295125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -825488.93 -825488.93 -825639.46 -825639.46 291.19762 291.19762 17077.06 17077.06 323019.74 323019.74 138000 -825477.62 -825477.62 -825629.6 -825629.6 294.00455 294.00455 17077.999 17077.999 -113563.73 -113563.73 Loop time of 1688.24 on 1 procs for 1000 steps with 4000 atoms Performance: 0.051 ns/day, 468.955 hours/ns, 0.592 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1687.9 | 1687.9 | 1687.9 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070038 | 0.070038 | 0.070038 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25557 | 0.25557 | 0.25557 | 0.0 | 0.02 Other | | 0.03943 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.242168667133, Press = 9.57756101675665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -825477.62 -825477.62 -825629.6 -825629.6 294.00455 294.00455 17077.999 17077.999 -113563.73 -113563.73 139000 -825484.78 -825484.78 -825641.09 -825641.09 302.39617 302.39617 17077.438 17077.438 142749.92 142749.92 Loop time of 1679.8 on 1 procs for 1000 steps with 4000 atoms Performance: 0.051 ns/day, 466.611 hours/ns, 0.595 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1679.5 | 1679.5 | 1679.5 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049891 | 0.049891 | 0.049891 | 0.0 | 0.00 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.23577 | 0.23577 | 0.23577 | 0.0 | 0.01 Other | | 0.03934 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.252919964581, Press = -7.46970246323256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -825484.78 -825484.78 -825641.09 -825641.09 302.39617 302.39617 17077.438 17077.438 142749.92 142749.92 140000 -825484.35 -825484.35 -825640.88 -825640.88 302.82511 302.82511 17077.921 17077.921 -83536.451 -83536.451 Loop time of 1666.32 on 1 procs for 1000 steps with 4000 atoms Performance: 0.052 ns/day, 462.865 hours/ns, 0.600 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1666 | 1666 | 1666 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050053 | 0.050053 | 0.050053 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22598 | 0.22598 | 0.22598 | 0.0 | 0.01 Other | | 0.01961 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.242378095119, Press = 12.9250496817019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -825484.35 -825484.35 -825640.88 -825640.88 302.82511 302.82511 17077.921 17077.921 -83536.451 -83536.451 141000 -825479.11 -825479.11 -825625.24 -825625.24 282.69724 282.69724 17077.961 17077.961 -94552.158 -94552.158 Loop time of 1557.56 on 1 procs for 1000 steps with 4000 atoms Performance: 0.055 ns/day, 432.655 hours/ns, 0.642 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1557.3 | 1557.3 | 1557.3 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050207 | 0.050207 | 0.050207 | 0.0 | 0.00 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 0.22487 | 0.22487 | 0.22487 | 0.0 | 0.01 Other | | 0.01947 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.241463630869, Press = 8.78589724880572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -825479.11 -825479.11 -825625.24 -825625.24 282.69724 282.69724 17077.961 17077.961 -94552.158 -94552.158 142000 -825479.68 -825479.68 -825628.35 -825628.35 287.60878 287.60878 17077.508 17077.508 114334.17 114334.17 Loop time of 1564.38 on 1 procs for 1000 steps with 4000 atoms Performance: 0.055 ns/day, 434.551 hours/ns, 0.639 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1564.1 | 1564.1 | 1564.1 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069715 | 0.069715 | 0.069715 | 0.0 | 0.00 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2151 | 0.2151 | 0.2151 | 0.0 | 0.01 Other | | 0.04388 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.252061918568, Press = -4.22177949753648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -825479.68 -825479.68 -825628.35 -825628.35 287.60878 287.60878 17077.508 17077.508 114334.17 114334.17 143000 -825481.74 -825481.74 -825626.92 -825626.92 280.85894 280.85894 17077.784 17077.784 -11391.985 -11391.985 Loop time of 1554.9 on 1 procs for 1000 steps with 4000 atoms Performance: 0.056 ns/day, 431.917 hours/ns, 0.643 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1554.6 | 1554.6 | 1554.6 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070196 | 0.070196 | 0.070196 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.17622 | 0.17622 | 0.17622 | 0.0 | 0.01 Other | | 0.05949 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.229005818685, Press = 10.2252152917611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -825481.74 -825481.74 -825626.92 -825626.92 280.85894 280.85894 17077.784 17077.784 -11391.985 -11391.985 144000 -825479.29 -825479.29 -825625.88 -825625.88 283.59438 283.59438 17076.923 17076.923 393016.26 393016.26 Loop time of 1571.69 on 1 procs for 1000 steps with 4000 atoms Performance: 0.055 ns/day, 436.581 hours/ns, 0.636 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1571.3 | 1571.3 | 1571.3 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090129 | 0.090129 | 0.090129 | 0.0 | 0.01 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.28566 | 0.28566 | 0.28566 | 0.0 | 0.02 Other | | 0.01947 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.213718261316, Press = 29.5102638313847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -825479.29 -825479.29 -825625.88 -825625.88 283.59438 283.59438 17076.923 17076.923 393016.26 393016.26 145000 -825485.71 -825485.71 -825638.61 -825638.61 295.78275 295.78275 17076.998 17076.998 351029.56 351029.56 Loop time of 1562.32 on 1 procs for 1000 steps with 4000 atoms Performance: 0.055 ns/day, 433.979 hours/ns, 0.640 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1562 | 1562 | 1562 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070287 | 0.070287 | 0.070287 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25007 | 0.25007 | 0.25007 | 0.0 | 0.02 Other | | 0.01964 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.210694629672, Press = 12.1034431695068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -825485.71 -825485.71 -825638.61 -825638.61 295.78275 295.78275 17076.998 17076.998 351029.56 351029.56 146000 -825480.96 -825480.96 -825630.05 -825630.05 288.42013 288.42013 17077.513 17077.513 113501.39 113501.39 Loop time of 1579.09 on 1 procs for 1000 steps with 4000 atoms Performance: 0.055 ns/day, 438.636 hours/ns, 0.633 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1578.8 | 1578.8 | 1578.8 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050716 | 0.050716 | 0.050716 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24712 | 0.24712 | 0.24712 | 0.0 | 0.02 Other | | 0.01953 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.203303684387, Press = 13.8716911701606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -825480.96 -825480.96 -825630.05 -825630.05 288.42013 288.42013 17077.513 17077.513 113501.39 113501.39 147000 -825481.11 -825481.11 -825626.51 -825626.51 281.277 281.277 17076.874 17076.874 414913.81 414913.81 Loop time of 1578.2 on 1 procs for 1000 steps with 4000 atoms Performance: 0.055 ns/day, 438.389 hours/ns, 0.634 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1577.9 | 1577.9 | 1577.9 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049708 | 0.049708 | 0.049708 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.23536 | 0.23536 | 0.23536 | 0.0 | 0.01 Other | | 0.04962 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.192102706959, Press = 36.803438688334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -825481.11 -825481.11 -825626.51 -825626.51 281.277 281.277 17076.874 17076.874 414913.81 414913.81 148000 -825481.16 -825481.16 -825625.16 -825625.16 278.57762 278.57762 17077.767 17077.767 -4141.0402 -4141.0402 Loop time of 1563.71 on 1 procs for 1000 steps with 4000 atoms Performance: 0.055 ns/day, 434.365 hours/ns, 0.640 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1563.4 | 1563.4 | 1563.4 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050437 | 0.050437 | 0.050437 | 0.0 | 0.00 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.21669 | 0.21669 | 0.21669 | 0.0 | 0.01 Other | | 0.01938 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.217375161006, Press = 7.85927247262078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -825481.16 -825481.16 -825625.16 -825625.16 278.57762 278.57762 17077.767 17077.767 -4141.0402 -4141.0402 149000 -825480.4 -825480.4 -825633.13 -825633.13 295.46873 295.46873 17077.939 17077.939 -86170.283 -86170.283 Loop time of 1565.63 on 1 procs for 1000 steps with 4000 atoms Performance: 0.055 ns/day, 434.898 hours/ns, 0.639 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1565.4 | 1565.4 | 1565.4 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049621 | 0.049621 | 0.049621 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.17739 | 0.17739 | 0.17739 | 0.0 | 0.01 Other | | 0.01942 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.219231934418, Press = -0.387861060485446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -825480.4 -825480.4 -825633.13 -825633.13 295.46873 295.46873 17077.939 17077.939 -86170.283 -86170.283 150000 -825485.8 -825485.8 -825628.78 -825628.78 276.6078 276.6078 17078.477 17078.477 -337576.56 -337576.56 Loop time of 1562.33 on 1 procs for 1000 steps with 4000 atoms Performance: 0.055 ns/day, 433.981 hours/ns, 0.640 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1562 | 1562 | 1562 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1301 | 0.1301 | 0.1301 | 0.0 | 0.01 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2165 | 0.2165 | 0.2165 | 0.0 | 0.01 Other | | 0.01956 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.201040753549, Press = 6.92609530126042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -825485.8 -825485.8 -825628.78 -825628.78 276.6078 276.6078 17078.477 17078.477 -337576.56 -337576.56 151000 -825486.02 -825486.02 -825645.04 -825645.04 307.65043 307.65043 17078.254 17078.254 -241999.93 -241999.93 Loop time of 1570.77 on 1 procs for 1000 steps with 4000 atoms Performance: 0.055 ns/day, 436.324 hours/ns, 0.637 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1570.5 | 1570.5 | 1570.5 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049931 | 0.049931 | 0.049931 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.17597 | 0.17597 | 0.17597 | 0.0 | 0.01 Other | | 0.01948 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.203364171029, Press = -2.74469032189163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -825486.02 -825486.02 -825645.04 -825645.04 307.65043 307.65043 17078.254 17078.254 -241999.93 -241999.93 152000 -825485.64 -825485.64 -825635.66 -825635.66 290.21426 290.21426 17077.707 17077.707 18882.856 18882.856 Loop time of 1569.31 on 1 procs for 1000 steps with 4000 atoms Performance: 0.055 ns/day, 435.918 hours/ns, 0.637 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1569 | 1569 | 1569 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0498 | 0.0498 | 0.0498 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.21533 | 0.21533 | 0.21533 | 0.0 | 0.01 Other | | 0.03937 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.197904334591, Press = -0.78690514980871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -825485.64 -825485.64 -825635.66 -825635.66 290.21426 290.21426 17077.707 17077.707 18882.856 18882.856 153000 -825480.47 -825480.47 -825629.71 -825629.71 288.71572 288.71572 17078.018 17078.018 -122203.88 -122203.88 Loop time of 1557.41 on 1 procs for 1000 steps with 4000 atoms Performance: 0.055 ns/day, 432.614 hours/ns, 0.642 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1557.1 | 1557.1 | 1557.1 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071329 | 0.071329 | 0.071329 | 0.0 | 0.00 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.17581 | 0.17581 | 0.17581 | 0.0 | 0.01 Other | | 0.03944 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.189938871253, Press = 11.5727209301431 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -825480.47 -825480.47 -825629.71 -825629.71 288.71572 288.71572 17078.018 17078.018 -122203.88 -122203.88 154000 -825483.9 -825483.9 -825637.37 -825637.37 296.89025 296.89025 17077.518 17077.518 110093.87 110093.87 Loop time of 1577.98 on 1 procs for 1000 steps with 4000 atoms Performance: 0.055 ns/day, 438.327 hours/ns, 0.634 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1577.7 | 1577.7 | 1577.7 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070295 | 0.070295 | 0.070295 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.19605 | 0.19605 | 0.19605 | 0.0 | 0.01 Other | | 0.03948 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.182452437956, Press = 7.77416615314637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -825483.9 -825483.9 -825637.37 -825637.37 296.89025 296.89025 17077.518 17077.518 110093.87 110093.87 155000 -825482.49 -825482.49 -825633.91 -825633.91 292.94387 292.94387 17077.602 17077.602 70486.079 70486.079 Loop time of 1572.8 on 1 procs for 1000 steps with 4000 atoms Performance: 0.055 ns/day, 436.888 hours/ns, 0.636 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1572.4 | 1572.4 | 1572.4 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070273 | 0.070273 | 0.070273 | 0.0 | 0.00 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26642 | 0.26642 | 0.26642 | 0.0 | 0.02 Other | | 0.06952 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.180535926344, Press = 4.29246699682858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -825482.49 -825482.49 -825633.91 -825633.91 292.94387 292.94387 17077.602 17077.602 70486.079 70486.079 156000 -825481 -825481 -825630.41 -825630.41 289.04638 289.04638 17078.058 17078.058 -142489.38 -142489.38 Loop time of 1558.74 on 1 procs for 1000 steps with 4000 atoms Performance: 0.055 ns/day, 432.983 hours/ns, 0.642 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1558.5 | 1558.5 | 1558.5 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090158 | 0.090158 | 0.090158 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.17514 | 0.17514 | 0.17514 | 0.0 | 0.01 Other | | 0.01939 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.165111534771, Press = 17.3969762404821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -825481 -825481 -825630.41 -825630.41 289.04638 289.04638 17078.058 17078.058 -142489.38 -142489.38 157000 -825482.56 -825482.56 -825638.14 -825638.14 300.99425 300.99425 17077.269 17077.269 224533.93 224533.93 Loop time of 1567.95 on 1 procs for 1000 steps with 4000 atoms Performance: 0.055 ns/day, 435.541 hours/ns, 0.638 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1567.7 | 1567.7 | 1567.7 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05013 | 0.05013 | 0.05013 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.19636 | 0.19636 | 0.19636 | 0.0 | 0.01 Other | | 0.01943 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.180337099563, Press = 16.6358659086222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -825482.56 -825482.56 -825638.14 -825638.14 300.99425 300.99425 17077.269 17077.269 224533.93 224533.93 158000 -825479.07 -825479.07 -825622.12 -825622.12 276.74414 276.74414 17077.763 17077.763 -762.92392 -762.92392 Loop time of 1562.94 on 1 procs for 1000 steps with 4000 atoms Performance: 0.055 ns/day, 434.151 hours/ns, 0.640 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1562.7 | 1562.7 | 1562.7 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069773 | 0.069773 | 0.069773 | 0.0 | 0.00 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.18703 | 0.18703 | 0.18703 | 0.0 | 0.01 Other | | 0.01931 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.184789120134, Press = 4.33687105469387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -825479.07 -825479.07 -825622.12 -825622.12 276.74414 276.74414 17077.763 17077.763 -762.92392 -762.92392 159000 -825482.77 -825482.77 -825637.94 -825637.94 300.17545 300.17545 17077.143 17077.143 283552.82 283552.82 Loop time of 1464.1 on 1 procs for 1000 steps with 4000 atoms Performance: 0.059 ns/day, 406.694 hours/ns, 0.683 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1463.8 | 1463.8 | 1463.8 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050069 | 0.050069 | 0.050069 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22811 | 0.22811 | 0.22811 | 0.0 | 0.02 Other | | 0.01939 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.189049912578, Press = 25.4720932208939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -825482.77 -825482.77 -825637.94 -825637.94 300.17545 300.17545 17077.143 17077.143 283552.82 283552.82 160000 -825483.6 -825483.6 -825646.54 -825646.54 315.22789 315.22789 17077.267 17077.267 220986.35 220986.35 Loop time of 1462.48 on 1 procs for 1000 steps with 4000 atoms Performance: 0.059 ns/day, 406.243 hours/ns, 0.684 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1462.2 | 1462.2 | 1462.2 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049913 | 0.049913 | 0.049913 | 0.0 | 0.00 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15593 | 0.15593 | 0.15593 | 0.0 | 0.01 Other | | 0.03935 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.195017815464, Press = 19.9671854162706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -825483.6 -825483.6 -825646.54 -825646.54 315.22789 315.22789 17077.267 17077.267 220986.35 220986.35 161000 -825483.48 -825483.48 -825626.05 -825626.05 275.80878 275.80878 17077.58 17077.58 84675.816 84675.816 Loop time of 1459.81 on 1 procs for 1000 steps with 4000 atoms Performance: 0.059 ns/day, 405.501 hours/ns, 0.685 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1459.4 | 1459.4 | 1459.4 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090102 | 0.090102 | 0.090102 | 0.0 | 0.01 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.25591 | 0.25591 | 0.25591 | 0.0 | 0.02 Other | | 0.01948 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.208831369536, Press = -5.01111565128048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -825483.48 -825483.48 -825626.05 -825626.05 275.80878 275.80878 17077.58 17077.58 84675.816 84675.816 162000 -825481.92 -825481.92 -825625.64 -825625.64 278.03651 278.03651 17077.081 17077.081 319995.2 319995.2 Loop time of 1439.19 on 1 procs for 1000 steps with 4000 atoms Performance: 0.060 ns/day, 399.774 hours/ns, 0.695 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1438.9 | 1438.9 | 1438.9 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050046 | 0.050046 | 0.050046 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.17596 | 0.17596 | 0.17596 | 0.0 | 0.01 Other | | 0.01943 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.208815690549, Press = 6.90040137589442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -825481.92 -825481.92 -825625.64 -825625.64 278.03651 278.03651 17077.081 17077.081 319995.2 319995.2 163000 -825478.28 -825478.28 -825634.64 -825634.64 302.48595 302.48595 17077.534 17077.534 102571.5 102571.5 Loop time of 1459.99 on 1 procs for 1000 steps with 4000 atoms Performance: 0.059 ns/day, 405.553 hours/ns, 0.685 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1459.7 | 1459.7 | 1459.7 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050215 | 0.050215 | 0.050215 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.17671 | 0.17671 | 0.17671 | 0.0 | 0.01 Other | | 0.01949 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.209903079175, Press = 12.6621974734906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -825478.28 -825478.28 -825634.64 -825634.64 302.48595 302.48595 17077.534 17077.534 102571.5 102571.5 164000 -825485.33 -825485.33 -825635.13 -825635.13 289.80817 289.80817 17077.993 17077.993 -113231.98 -113231.98 Loop time of 1465.14 on 1 procs for 1000 steps with 4000 atoms Performance: 0.059 ns/day, 406.983 hours/ns, 0.683 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1464.8 | 1464.8 | 1464.8 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06989 | 0.06989 | 0.06989 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23479 | 0.23479 | 0.23479 | 0.0 | 0.02 Other | | 0.01931 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.219635962426, Press = -7.36661116681567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -825485.33 -825485.33 -825635.13 -825635.13 289.80817 289.80817 17077.993 17077.993 -113231.98 -113231.98 165000 -825483.66 -825483.66 -825629.93 -825629.93 282.97931 282.97931 17078.138 17078.138 -178852.48 -178852.48 Loop time of 1454.78 on 1 procs for 1000 steps with 4000 atoms Performance: 0.059 ns/day, 404.105 hours/ns, 0.687 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1454.4 | 1454.4 | 1454.4 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049961 | 0.049961 | 0.049961 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31741 | 0.31741 | 0.31741 | 0.0 | 0.02 Other | | 0.0196 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.213592427073, Press = 0.276002947225212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -825483.66 -825483.66 -825629.93 -825629.93 282.97931 282.97931 17078.138 17078.138 -178852.48 -178852.48 166000 -825482.1 -825482.1 -825633.99 -825633.99 293.82572 293.82572 17078.741 17078.741 -464886.71 -464886.71 Loop time of 1463.16 on 1 procs for 1000 steps with 4000 atoms Performance: 0.059 ns/day, 406.434 hours/ns, 0.683 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1462.9 | 1462.9 | 1462.9 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04989 | 0.04989 | 0.04989 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21608 | 0.21608 | 0.21608 | 0.0 | 0.01 Other | | 0.01943 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.187000075066, Press = 15.624403381203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -825482.1 -825482.1 -825633.99 -825633.99 293.82572 293.82572 17078.741 17078.741 -464886.71 -464886.71 167000 -825486.71 -825486.71 -825631.43 -825631.43 279.97155 279.97155 17077.632 17077.632 56970.751 56970.751 Loop time of 1333.99 on 1 procs for 1000 steps with 4000 atoms Performance: 0.065 ns/day, 370.554 hours/ns, 0.750 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1333.7 | 1333.7 | 1333.7 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050201 | 0.050201 | 0.050201 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.19638 | 0.19638 | 0.19638 | 0.0 | 0.01 Other | | 0.04029 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.190079173678, Press = 9.08654888177536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -825486.71 -825486.71 -825631.43 -825631.43 279.97155 279.97155 17077.632 17077.632 56970.751 56970.751 168000 -825477.64 -825477.64 -825625.53 -825625.53 286.08894 286.08894 17078.14 17078.14 -178787.21 -178787.21 Loop time of 1349.64 on 1 procs for 1000 steps with 4000 atoms Performance: 0.064 ns/day, 374.899 hours/ns, 0.741 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1349.4 | 1349.4 | 1349.4 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070197 | 0.070197 | 0.070197 | 0.0 | 0.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17601 | 0.17601 | 0.17601 | 0.0 | 0.01 Other | | 0.0195 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.187277951946, Press = -0.75549051457293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -825477.64 -825477.64 -825625.53 -825625.53 286.08894 286.08894 17078.14 17078.14 -178787.21 -178787.21 169000 -825480.21 -825480.21 -825631.65 -825631.65 292.9545 292.9545 17077.824 17077.824 -31714.322 -31714.322 Loop time of 1333.55 on 1 procs for 1000 steps with 4000 atoms Performance: 0.065 ns/day, 370.432 hours/ns, 0.750 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1333.3 | 1333.3 | 1333.3 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071775 | 0.071775 | 0.071775 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15696 | 0.15696 | 0.15696 | 0.0 | 0.01 Other | | 0.01952 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.17364788099, Press = 19.7612120249246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -825480.21 -825480.21 -825631.65 -825631.65 292.9545 292.9545 17077.824 17077.824 -31714.322 -31714.322 170000 -825485.3 -825485.3 -825634.27 -825634.27 288.17974 288.17974 17077.716 17077.716 16707.397 16707.397 Loop time of 1236.83 on 1 procs for 1000 steps with 4000 atoms Performance: 0.070 ns/day, 343.564 hours/ns, 0.809 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1236.6 | 1236.6 | 1236.6 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050056 | 0.050056 | 0.050056 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15632 | 0.15632 | 0.15632 | 0.0 | 0.01 Other | | 0.01947 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.181334053853, Press = 12.9450862314561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -825485.3 -825485.3 -825634.27 -825634.27 288.17974 288.17974 17077.716 17077.716 16707.397 16707.397 171000 -825481.75 -825481.75 -825633.21 -825633.21 292.99969 292.99969 17077.852 17077.852 -47222.025 -47222.025 Loop time of 1246.83 on 1 procs for 1000 steps with 4000 atoms Performance: 0.069 ns/day, 346.341 hours/ns, 0.802 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1246.6 | 1246.6 | 1246.6 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050128 | 0.050128 | 0.050128 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15617 | 0.15617 | 0.15617 | 0.0 | 0.01 Other | | 0.01949 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.187558418624, Press = -1.33714052375263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -825481.75 -825481.75 -825633.21 -825633.21 292.99969 292.99969 17077.852 17077.852 -47222.025 -47222.025 172000 -825484.86 -825484.86 -825642.18 -825642.18 304.33606 304.33606 17077.481 17077.481 122215.85 122215.85 Loop time of 1248.77 on 1 procs for 1000 steps with 4000 atoms Performance: 0.069 ns/day, 346.880 hours/ns, 0.801 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1248.5 | 1248.5 | 1248.5 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050046 | 0.050046 | 0.050046 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15609 | 0.15609 | 0.15609 | 0.0 | 0.01 Other | | 0.01932 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.173420680472, Press = 18.9920371350579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -825484.86 -825484.86 -825642.18 -825642.18 304.33606 304.33606 17077.481 17077.481 122215.85 122215.85 173000 -825486.01 -825486.01 -825642.19 -825642.19 302.1352 302.1352 17077.527 17077.527 101910.36 101910.36 Loop time of 1229.41 on 1 procs for 1000 steps with 4000 atoms Performance: 0.070 ns/day, 341.502 hours/ns, 0.813 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1229.2 | 1229.2 | 1229.2 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0508 | 0.0508 | 0.0508 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15565 | 0.15565 | 0.15565 | 0.0 | 0.01 Other | | 0.01926 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.183497065865, Press = 13.5348704678934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -825486.01 -825486.01 -825642.19 -825642.19 302.1352 302.1352 17077.527 17077.527 101910.36 101910.36 174000 -825475.16 -825475.16 -825620.85 -825620.85 281.84842 281.84842 17077.43 17077.43 157706.99 157706.99 Loop time of 1234.66 on 1 procs for 1000 steps with 4000 atoms Performance: 0.070 ns/day, 342.962 hours/ns, 0.810 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1234.4 | 1234.4 | 1234.4 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050174 | 0.050174 | 0.050174 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1566 | 0.1566 | 0.1566 | 0.0 | 0.01 Other | | 0.01943 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.20570426272, Press = -7.5894584603557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -825475.16 -825475.16 -825620.85 -825620.85 281.84842 281.84842 17077.43 17077.43 157706.99 157706.99 175000 -825480.5 -825480.5 -825622.38 -825622.38 274.48898 274.48898 17076.925 17076.925 393995.73 393995.73 Loop time of 1236.87 on 1 procs for 1000 steps with 4000 atoms Performance: 0.070 ns/day, 343.574 hours/ns, 0.808 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1236.6 | 1236.6 | 1236.6 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050158 | 0.050158 | 0.050158 | 0.0 | 0.00 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.15715 | 0.15715 | 0.15715 | 0.0 | 0.01 Other | | 0.03948 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.207925539106, Press = 6.53864079305259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -825480.5 -825480.5 -825622.38 -825622.38 274.48898 274.48898 17076.925 17076.925 393995.73 393995.73 176000 -825476.84 -825476.84 -825631.6 -825631.6 299.39844 299.39844 17077.599 17077.599 71865.178 71865.178 Loop time of 1214.28 on 1 procs for 1000 steps with 4000 atoms Performance: 0.071 ns/day, 337.301 hours/ns, 0.824 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1214 | 1214 | 1214 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049935 | 0.049935 | 0.049935 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15697 | 0.15697 | 0.15697 | 0.0 | 0.01 Other | | 0.0392 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.207443626366, Press = 13.4697958239247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -825476.84 -825476.84 -825631.6 -825631.6 299.39844 299.39844 17077.599 17077.599 71865.178 71865.178 177000 -825481.62 -825481.62 -825631.09 -825631.09 289.16269 289.16269 17076.991 17076.991 356318.62 356318.62 Loop time of 1124.33 on 1 procs for 1000 steps with 4000 atoms Performance: 0.077 ns/day, 312.313 hours/ns, 0.889 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1124.1 | 1124.1 | 1124.1 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05018 | 0.05018 | 0.05018 | 0.0 | 0.00 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15705 | 0.15705 | 0.15705 | 0.0 | 0.01 Other | | 0.01947 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.21683079339, Press = 6.79508270321825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -825481.62 -825481.62 -825631.09 -825631.09 289.16269 289.16269 17076.991 17076.991 356318.62 356318.62 178000 -825482.52 -825482.52 -825635.08 -825635.08 295.14249 295.14249 17077.296 17077.296 212179 212179 Loop time of 1810.65 on 1 procs for 1000 steps with 4000 atoms Performance: 0.048 ns/day, 502.958 hours/ns, 0.552 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1810.3 | 1810.3 | 1810.3 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090263 | 0.090263 | 0.090263 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27705 | 0.27705 | 0.27705 | 0.0 | 0.02 Other | | 0.01916 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.216743499135, Press = 10.3854125289396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -825482.52 -825482.52 -825635.08 -825635.08 295.14249 295.14249 17077.296 17077.296 212179 212179 179000 -825475.58 -825475.58 -825619.97 -825619.97 279.32044 279.32044 17077.526 17077.526 114937.35 114937.35 Loop time of 2249.01 on 1 procs for 1000 steps with 4000 atoms Performance: 0.038 ns/day, 624.725 hours/ns, 0.445 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2248.5 | 2248.5 | 2248.5 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11005 | 0.11005 | 0.11005 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31431 | 0.31431 | 0.31431 | 0.0 | 0.01 Other | | 0.03932 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.208567315639, Press = 22.2765391093103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -825475.58 -825475.58 -825619.97 -825619.97 279.32044 279.32044 17077.526 17077.526 114937.35 114937.35 180000 -825482.25 -825482.25 -825626.59 -825626.59 279.23506 279.23506 17077.771 17077.771 -4655.2284 -4655.2284 Loop time of 2249.08 on 1 procs for 1000 steps with 4000 atoms Performance: 0.038 ns/day, 624.744 hours/ns, 0.445 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2248.7 | 2248.7 | 2248.7 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069952 | 0.069952 | 0.069952 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3349 | 0.3349 | 0.3349 | 0.0 | 0.01 Other | | 0.01936 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.225368287892, Press = 11.7718477639405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -825482.25 -825482.25 -825626.59 -825626.59 279.23506 279.23506 17077.771 17077.771 -4655.2284 -4655.2284 181000 -825477.23 -825477.23 -825630.13 -825630.13 295.79434 295.79434 17078.504 17078.504 -350075.37 -350075.37 Loop time of 2252.45 on 1 procs for 1000 steps with 4000 atoms Performance: 0.038 ns/day, 625.680 hours/ns, 0.444 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2252 | 2252 | 2252 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13057 | 0.13057 | 0.13057 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30166 | 0.30166 | 0.30166 | 0.0 | 0.01 Other | | 0.0394 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.234228778657, Press = 1.54335193470423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -825477.23 -825477.23 -825630.13 -825630.13 295.79434 295.79434 17078.504 17078.504 -350075.37 -350075.37 182000 -825483.06 -825483.06 -825627.97 -825627.97 280.32242 280.32242 17078.205 17078.205 -209435.68 -209435.68 Loop time of 2259.25 on 1 procs for 1000 steps with 4000 atoms Performance: 0.038 ns/day, 627.571 hours/ns, 0.443 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2258.8 | 2258.8 | 2258.8 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090009 | 0.090009 | 0.090009 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27728 | 0.27728 | 0.27728 | 0.0 | 0.01 Other | | 0.04928 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.231548812713, Press = 10.2694824934195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -825483.06 -825483.06 -825627.97 -825627.97 280.32242 280.32242 17078.205 17078.205 -209435.68 -209435.68 183000 -825479.93 -825479.93 -825634.57 -825634.57 299.15678 299.15678 17078.006 17078.006 -119553.89 -119553.89 Loop time of 2258.39 on 1 procs for 1000 steps with 4000 atoms Performance: 0.038 ns/day, 627.332 hours/ns, 0.443 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2257.9 | 2257.9 | 2257.9 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11028 | 0.11028 | 0.11028 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3165 | 0.3165 | 0.3165 | 0.0 | 0.01 Other | | 0.01949 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.236289626467, Press = 3.39176781912455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -825479.93 -825479.93 -825634.57 -825634.57 299.15678 299.15678 17078.006 17078.006 -119553.89 -119553.89 184000 -825482.56 -825482.56 -825626.26 -825626.26 278.00462 278.00462 17078.127 17078.127 -171993.78 -171993.78 Loop time of 2124.7 on 1 procs for 1000 steps with 4000 atoms Performance: 0.041 ns/day, 590.193 hours/ns, 0.471 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2124.4 | 2124.4 | 2124.4 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12994 | 0.12994 | 0.12994 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.19444 | 0.19444 | 0.19444 | 0.0 | 0.01 Other | | 0.01947 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.230427631789, Press = -0.318590918881258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -825482.56 -825482.56 -825626.26 -825626.26 278.00462 278.00462 17078.127 17078.127 -171993.78 -171993.78 185000 -825482.2 -825482.2 -825639.97 -825639.97 305.21196 305.21196 17077.553 17077.553 90324.173 90324.173 Loop time of 2125.12 on 1 procs for 1000 steps with 4000 atoms Performance: 0.041 ns/day, 590.312 hours/ns, 0.471 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2124.7 | 2124.7 | 2124.7 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15088 | 0.15088 | 0.15088 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.275 | 0.275 | 0.275 | 0.0 | 0.01 Other | | 0.01939 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.217885681331, Press = 11.7197117930912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -825482.2 -825482.2 -825639.97 -825639.97 305.21196 305.21196 17077.553 17077.553 90324.173 90324.173 186000 -825484.39 -825484.39 -825634.4 -825634.4 290.21346 290.21346 17077.963 17077.963 -97603.501 -97603.501 Loop time of 2121.97 on 1 procs for 1000 steps with 4000 atoms Performance: 0.041 ns/day, 589.435 hours/ns, 0.471 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2121.5 | 2121.5 | 2121.5 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11001 | 0.11001 | 0.11001 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35485 | 0.35485 | 0.35485 | 0.0 | 0.02 Other | | 0.01925 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.218757271096, Press = -0.740277419717675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -825484.39 -825484.39 -825634.4 -825634.4 290.21346 290.21346 17077.963 17077.963 -97603.501 -97603.501 187000 -825483.03 -825483.03 -825631.2 -825631.2 286.63917 286.63917 17077.38 17077.38 175574.4 175574.4 Loop time of 2127.49 on 1 procs for 1000 steps with 4000 atoms Performance: 0.041 ns/day, 590.968 hours/ns, 0.470 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2127 | 2127 | 2127 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16008 | 0.16008 | 0.16008 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25433 | 0.25433 | 0.25433 | 0.0 | 0.01 Other | | 0.05936 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.22007729401, Press = -0.795595525170632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -825483.03 -825483.03 -825631.2 -825631.2 286.63917 286.63917 17077.38 17077.38 175574.4 175574.4 188000 -825484.37 -825484.37 -825630.96 -825630.96 283.57701 283.57701 17077.551 17077.551 95726.106 95726.106 Loop time of 1992.47 on 1 procs for 1000 steps with 4000 atoms Performance: 0.043 ns/day, 553.464 hours/ns, 0.502 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1992 | 1992 | 1992 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089944 | 0.089944 | 0.089944 | 0.0 | 0.00 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.33499 | 0.33499 | 0.33499 | 0.0 | 0.02 Other | | 0.05939 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.199051111483, Press = 9.09480186911718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -825484.37 -825484.37 -825630.96 -825630.96 283.57701 283.57701 17077.551 17077.551 95726.106 95726.106 189000 -825483.17 -825483.17 -825635.12 -825635.12 293.96951 293.96951 17077.499 17077.499 117046.74 117046.74 Loop time of 1914.05 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 531.679 hours/ns, 0.522 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1913.7 | 1913.7 | 1913.7 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079997 | 0.079997 | 0.079997 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26518 | 0.26518 | 0.26518 | 0.0 | 0.01 Other | | 0.04922 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.194275407972, Press = 11.6557084677115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -825483.17 -825483.17 -825635.12 -825635.12 293.96951 293.96951 17077.499 17077.499 117046.74 117046.74 190000 -825489.08 -825489.08 -825640.25 -825640.25 292.43457 292.43457 17077.293 17077.293 210942.7 210942.7 Loop time of 1846.72 on 1 procs for 1000 steps with 4000 atoms Performance: 0.047 ns/day, 512.978 hours/ns, 0.542 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1846.4 | 1846.4 | 1846.4 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070545 | 0.070545 | 0.070545 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20676 | 0.20676 | 0.20676 | 0.0 | 0.01 Other | | 0.01942 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.181936598048, Press = 9.40681835679776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -825489.08 -825489.08 -825640.25 -825640.25 292.43457 292.43457 17077.293 17077.293 210942.7 210942.7 191000 -825478.01 -825478.01 -825620.72 -825620.72 276.09399 276.09399 17077.295 17077.295 221051.12 221051.12 Loop time of 1791.59 on 1 procs for 1000 steps with 4000 atoms Performance: 0.048 ns/day, 497.663 hours/ns, 0.558 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1791.2 | 1791.2 | 1791.2 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089954 | 0.089954 | 0.089954 | 0.0 | 0.01 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.23485 | 0.23485 | 0.23485 | 0.0 | 0.01 Other | | 0.0192 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.17306874639, Press = 19.3016928629014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -825478.01 -825478.01 -825620.72 -825620.72 276.09399 276.09399 17077.295 17077.295 221051.12 221051.12 192000 -825484.38 -825484.38 -825638.53 -825638.53 298.21841 298.21841 17077.092 17077.092 306716.3 306716.3 Loop time of 1704.98 on 1 procs for 1000 steps with 4000 atoms Performance: 0.051 ns/day, 473.605 hours/ns, 0.587 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1704.7 | 1704.7 | 1704.7 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10034 | 0.10034 | 0.10034 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.19579 | 0.19579 | 0.19579 | 0.0 | 0.01 Other | | 0.01935 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.161906892837, Press = 21.5307092633615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -825484.38 -825484.38 -825638.53 -825638.53 298.21841 298.21841 17077.092 17077.092 306716.3 306716.3 193000 -825490.08 -825490.08 -825648.19 -825648.19 305.8747 305.8747 17076.787 17076.787 444982.44 444982.44 Loop time of 1677.8 on 1 procs for 1000 steps with 4000 atoms Performance: 0.051 ns/day, 466.055 hours/ns, 0.596 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1677.5 | 1677.5 | 1677.5 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05023 | 0.05023 | 0.05023 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26567 | 0.26567 | 0.26567 | 0.0 | 0.02 Other | | 0.01942 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.168309018905, Press = 10.3641649131566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -825490.08 -825490.08 -825648.19 -825648.19 305.8747 305.8747 17076.787 17076.787 444982.44 444982.44 194000 -825485.99 -825485.99 -825646.49 -825646.49 310.49497 310.49497 17077.525 17077.525 100500.6 100500.6 Loop time of 1625.07 on 1 procs for 1000 steps with 4000 atoms Performance: 0.053 ns/day, 451.407 hours/ns, 0.615 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1624.7 | 1624.7 | 1624.7 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10999 | 0.10999 | 0.10999 | 0.0 | 0.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23486 | 0.23486 | 0.23486 | 0.0 | 0.01 Other | | 0.01934 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.169274671908, Press = 9.31335475276894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -825485.99 -825485.99 -825646.49 -825646.49 310.49497 310.49497 17077.525 17077.525 100500.6 100500.6 195000 -825479.65 -825479.65 -825633.97 -825633.97 298.53193 298.53193 17077.238 17077.238 241056.78 241056.78 Loop time of 1577.58 on 1 procs for 1000 steps with 4000 atoms Performance: 0.055 ns/day, 438.216 hours/ns, 0.634 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1577.3 | 1577.3 | 1577.3 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070232 | 0.070232 | 0.070232 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21517 | 0.21517 | 0.21517 | 0.0 | 0.01 Other | | 0.0193 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.163910321077, Press = 16.2077639998319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -825479.65 -825479.65 -825633.97 -825633.97 298.53193 298.53193 17077.238 17077.238 241056.78 241056.78 196000 -825486 -825486 -825640.29 -825640.29 298.49416 298.49416 17077.81 17077.81 -29411.421 -29411.421 Loop time of 1408.78 on 1 procs for 1000 steps with 4000 atoms Performance: 0.061 ns/day, 391.327 hours/ns, 0.710 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1408.5 | 1408.5 | 1408.5 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069686 | 0.069686 | 0.069686 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.19532 | 0.19532 | 0.19532 | 0.0 | 0.01 Other | | 0.03048 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.174047960805, Press = -1.25925248971233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -825486 -825486 -825640.29 -825640.29 298.49416 298.49416 17077.81 17077.81 -29411.421 -29411.421 197000 -825476.74 -825476.74 -825626.9 -825626.9 290.508 290.508 17077.669 17077.669 41354.569 41354.569 Loop time of 1228.48 on 1 procs for 1000 steps with 4000 atoms Performance: 0.070 ns/day, 341.243 hours/ns, 0.814 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1228.3 | 1228.3 | 1228.3 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049862 | 0.049862 | 0.049862 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15568 | 0.15568 | 0.15568 | 0.0 | 0.01 Other | | 0.01927 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.172652497032, Press = 4.25074610836605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -825476.74 -825476.74 -825626.9 -825626.9 290.508 290.508 17077.669 17077.669 41354.569 41354.569 198000 -825482.32 -825482.32 -825630.85 -825630.85 287.34409 287.34409 17077.75 17077.75 2822.7471 2822.7471 Loop time of 1242.31 on 1 procs for 1000 steps with 4000 atoms Performance: 0.070 ns/day, 345.085 hours/ns, 0.805 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1242.1 | 1242.1 | 1242.1 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050066 | 0.050066 | 0.050066 | 0.0 | 0.00 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15625 | 0.15625 | 0.15625 | 0.0 | 0.01 Other | | 0.01937 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.165378717102, Press = 14.3206069472956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -825482.32 -825482.32 -825630.85 -825630.85 287.34409 287.34409 17077.75 17077.75 2822.7471 2822.7471 199000 -825482.75 -825482.75 -825637.89 -825637.89 300.12273 300.12273 17078.103 17078.103 -166067.19 -166067.19 Loop time of 1232.32 on 1 procs for 1000 steps with 4000 atoms Performance: 0.070 ns/day, 342.311 hours/ns, 0.811 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1232.1 | 1232.1 | 1232.1 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069571 | 0.069571 | 0.069571 | 0.0 | 0.01 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17493 | 0.17493 | 0.17493 | 0.0 | 0.01 Other | | 0.01936 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.175938477252, Press = -2.49306298632554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -825482.75 -825482.75 -825637.89 -825637.89 300.12273 300.12273 17078.103 17078.103 -166067.19 -166067.19 200000 -825477.94 -825477.94 -825623 -825623 280.6192 280.6192 17077.822 17077.822 -27488.325 -27488.325 Loop time of 1235.51 on 1 procs for 1000 steps with 4000 atoms Performance: 0.070 ns/day, 343.197 hours/ns, 0.809 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1235.3 | 1235.3 | 1235.3 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070063 | 0.070063 | 0.070063 | 0.0 | 0.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15593 | 0.15593 | 0.15593 | 0.0 | 0.01 Other | | 0.01951 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.17546843299, Press = -2.41420865002743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -825477.94 -825477.94 -825623 -825623 280.6192 280.6192 17077.822 17077.822 -27488.325 -27488.325 201000 -825485.02 -825485.02 -825634.79 -825634.79 289.72886 289.72886 17077.693 17077.693 28363.774 28363.774 Loop time of 1190.14 on 1 procs for 1000 steps with 4000 atoms Performance: 0.073 ns/day, 330.593 hours/ns, 0.840 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1189.9 | 1189.9 | 1189.9 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049988 | 0.049988 | 0.049988 | 0.0 | 0.00 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15471 | 0.15471 | 0.15471 | 0.0 | 0.01 Other | | 0.01912 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.159349113627, Press = 15.8965446288288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 201000 -825485.02 -825485.02 -825634.79 -825634.79 289.72886 289.72886 17077.693 17077.693 28363.774 28363.774 202000 -825480.4 -825480.4 -825638.23 -825638.23 305.33381 305.33381 17077.573 17077.573 80974.966 80974.966 Loop time of 1120.99 on 1 procs for 1000 steps with 4000 atoms Performance: 0.077 ns/day, 311.387 hours/ns, 0.892 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1120.8 | 1120.8 | 1120.8 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050143 | 0.050143 | 0.050143 | 0.0 | 0.00 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15592 | 0.15592 | 0.15592 | 0.0 | 0.01 Other | | 0.01945 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.157419083954, Press = 11.2514650155024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 202000 -825480.4 -825480.4 -825638.23 -825638.23 305.33381 305.33381 17077.573 17077.573 80974.966 80974.966 203000 -825482.11 -825482.11 -825625.89 -825625.89 278.14894 278.14894 17077.149 17077.149 286811.39 286811.39 Loop time of 1121.87 on 1 procs for 1000 steps with 4000 atoms Performance: 0.077 ns/day, 311.632 hours/ns, 0.891 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1121.6 | 1121.6 | 1121.6 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049847 | 0.049847 | 0.049847 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15546 | 0.15546 | 0.15546 | 0.0 | 0.01 Other | | 0.01927 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.161640409328, Press = 6.98875403636365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 203000 -825482.11 -825482.11 -825625.89 -825625.89 278.14894 278.14894 17077.149 17077.149 286811.39 286811.39 204000 -825480.71 -825480.71 -825645.15 -825645.15 318.11462 318.11462 17077.862 17077.862 -56425.763 -56425.763 Loop time of 1121.2 on 1 procs for 1000 steps with 4000 atoms Performance: 0.077 ns/day, 311.444 hours/ns, 0.892 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1121 | 1121 | 1121 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050306 | 0.050306 | 0.050306 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15493 | 0.15493 | 0.15493 | 0.0 | 0.01 Other | | 0.01936 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.15871469715, Press = 16.5211338430444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 204000 -825480.71 -825480.71 -825645.15 -825645.15 318.11462 318.11462 17077.862 17077.862 -56425.763 -56425.763 205000 -825485.68 -825485.68 -825636.28 -825636.28 291.35048 291.35048 17077.193 17077.193 261356.18 261356.18 Loop time of 1121.52 on 1 procs for 1000 steps with 4000 atoms Performance: 0.077 ns/day, 311.533 hours/ns, 0.892 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1121.3 | 1121.3 | 1121.3 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049922 | 0.049922 | 0.049922 | 0.0 | 0.00 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15565 | 0.15565 | 0.15565 | 0.0 | 0.01 Other | | 0.0195 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.168079467291, Press = 19.0342444235133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 205000 -825485.68 -825485.68 -825636.28 -825636.28 291.35048 291.35048 17077.193 17077.193 261356.18 261356.18 206000 -825477.57 -825477.57 -825639.46 -825639.46 313.17952 313.17952 17077.374 17077.374 174577.94 174577.94 Loop time of 1118.08 on 1 procs for 1000 steps with 4000 atoms Performance: 0.077 ns/day, 310.579 hours/ns, 0.894 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1117.9 | 1117.9 | 1117.9 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049917 | 0.049917 | 0.049917 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15551 | 0.15551 | 0.15551 | 0.0 | 0.01 Other | | 0.01927 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.182225752854, Press = 0.758838218759725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 206000 -825477.57 -825477.57 -825639.46 -825639.46 313.17952 313.17952 17077.374 17077.374 174577.94 174577.94 207000 -825479.06 -825479.06 -825623.79 -825623.79 279.98941 279.98941 17077.19 17077.19 268360.52 268360.52 Loop time of 1118.46 on 1 procs for 1000 steps with 4000 atoms Performance: 0.077 ns/day, 310.683 hours/ns, 0.894 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1118.2 | 1118.2 | 1118.2 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049725 | 0.049725 | 0.049725 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15509 | 0.15509 | 0.15509 | 0.0 | 0.01 Other | | 0.01921 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.188986814957, Press = 1.58255311409547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 207000 -825479.06 -825479.06 -825623.79 -825623.79 279.98941 279.98941 17077.19 17077.19 268360.52 268360.52 208000 -825488.2 -825488.2 -825638.56 -825638.56 290.88725 290.88725 17076.785 17076.785 451957.94 451957.94 Loop time of 1119.07 on 1 procs for 1000 steps with 4000 atoms Performance: 0.077 ns/day, 310.853 hours/ns, 0.894 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1118.8 | 1118.8 | 1118.8 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051131 | 0.051131 | 0.051131 | 0.0 | 0.00 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15615 | 0.15615 | 0.15615 | 0.0 | 0.01 Other | | 0.01928 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.183310725948, Press = 14.9791962839205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 208000 -825488.2 -825488.2 -825638.56 -825638.56 290.88725 290.88725 17076.785 17076.785 451957.94 451957.94 209000 -825484.48 -825484.48 -825639.45 -825639.45 299.79395 299.79395 17077.294 17077.294 211838.17 211838.17 Loop time of 1119.11 on 1 procs for 1000 steps with 4000 atoms Performance: 0.077 ns/day, 310.863 hours/ns, 0.894 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1118.9 | 1118.9 | 1118.9 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050007 | 0.050007 | 0.050007 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15579 | 0.15579 | 0.15579 | 0.0 | 0.01 Other | | 0.01932 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.176691431616, Press = 3.87268769536351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 209000 -825484.48 -825484.48 -825639.45 -825639.45 299.79395 299.79395 17077.294 17077.294 211838.17 211838.17 210000 -825480.46 -825480.46 -825618.14 -825618.14 266.35519 266.35519 17077.536 17077.536 109505.74 109505.74 Loop time of 1123.53 on 1 procs for 1000 steps with 4000 atoms Performance: 0.077 ns/day, 312.093 hours/ns, 0.890 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1123.3 | 1123.3 | 1123.3 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049847 | 0.049847 | 0.049847 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15579 | 0.15579 | 0.15579 | 0.0 | 0.01 Other | | 0.01917 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.174362276601, Press = 3.58148568194282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 210000 -825480.46 -825480.46 -825618.14 -825618.14 266.35519 266.35519 17077.536 17077.536 109505.74 109505.74 211000 -825476.26 -825476.26 -825624.8 -825624.8 287.35543 287.35543 17077.524 17077.524 112226.35 112226.35 Loop time of 1117.06 on 1 procs for 1000 steps with 4000 atoms Performance: 0.077 ns/day, 310.296 hours/ns, 0.895 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1116.8 | 1116.8 | 1116.8 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049366 | 0.049366 | 0.049366 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15444 | 0.15444 | 0.15444 | 0.0 | 0.01 Other | | 0.01915 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.173629577124, Press = 12.766570349066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 211000 -825476.26 -825476.26 -825624.8 -825624.8 287.35543 287.35543 17077.524 17077.524 112226.35 112226.35 212000 -825481.77 -825481.77 -825628.8 -825628.8 284.43887 284.43887 17078.191 17078.191 -204677.86 -204677.86 Loop time of 1118.54 on 1 procs for 1000 steps with 4000 atoms Performance: 0.077 ns/day, 310.706 hours/ns, 0.894 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1118.3 | 1118.3 | 1118.3 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04975 | 0.04975 | 0.04975 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15711 | 0.15711 | 0.15711 | 0.0 | 0.01 Other | | 0.01937 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.177513391212, Press = 1.96214500015365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 212000 -825481.77 -825481.77 -825628.8 -825628.8 284.43887 284.43887 17078.191 17078.191 -204677.86 -204677.86 213000 -825481.98 -825481.98 -825632.79 -825632.79 291.74257 291.74257 17077.923 17077.923 -80081.267 -80081.267 Loop time of 1121.39 on 1 procs for 1000 steps with 4000 atoms Performance: 0.077 ns/day, 311.496 hours/ns, 0.892 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1121.2 | 1121.2 | 1121.2 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049483 | 0.049483 | 0.049483 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15529 | 0.15529 | 0.15529 | 0.0 | 0.01 Other | | 0.01921 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.172426701299, Press = 4.90003769409027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 213000 -825481.98 -825481.98 -825632.79 -825632.79 291.74257 291.74257 17077.923 17077.923 -80081.267 -80081.267 214000 -825475.81 -825475.81 -825625 -825625 288.61228 288.61228 17078.467 17078.467 -330944.32 -330944.32 Loop time of 1114.88 on 1 procs for 1000 steps with 4000 atoms Performance: 0.077 ns/day, 309.688 hours/ns, 0.897 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1114.7 | 1114.7 | 1114.7 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049716 | 0.049716 | 0.049716 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15482 | 0.15482 | 0.15482 | 0.0 | 0.01 Other | | 0.01922 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.160312995224, Press = 9.36290796232293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 214000 -825475.81 -825475.81 -825625 -825625 288.61228 288.61228 17078.467 17078.467 -330944.32 -330944.32 215000 -825486.49 -825486.49 -825640.76 -825640.76 298.43621 298.43621 17077.845 17077.845 -45184.889 -45184.889 Loop time of 1115.01 on 1 procs for 1000 steps with 4000 atoms Performance: 0.077 ns/day, 309.724 hours/ns, 0.897 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1114.8 | 1114.8 | 1114.8 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050024 | 0.050024 | 0.050024 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15507 | 0.15507 | 0.15507 | 0.0 | 0.01 Other | | 0.01928 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.16850082619, Press = 8.81898013950307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 215000 -825486.49 -825486.49 -825640.76 -825640.76 298.43621 298.43621 17077.845 17077.845 -45184.889 -45184.889 216000 -825481.04 -825481.04 -825631.31 -825631.31 290.71163 290.71163 17077.787 17077.787 -17419.98 -17419.98 Loop time of 1114.28 on 1 procs for 1000 steps with 4000 atoms Performance: 0.078 ns/day, 309.521 hours/ns, 0.897 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1114.1 | 1114.1 | 1114.1 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05005 | 0.05005 | 0.05005 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15613 | 0.15613 | 0.15613 | 0.0 | 0.01 Other | | 0.01942 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.169278806087, Press = 8.22217157534496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 216000 -825481.04 -825481.04 -825631.31 -825631.31 290.71163 290.71163 17077.787 17077.787 -17419.98 -17419.98 217000 -825488.63 -825488.63 -825629.79 -825629.79 273.09792 273.09792 17077.693 17077.693 30369.242 30369.242 Loop time of 1122.2 on 1 procs for 1000 steps with 4000 atoms Performance: 0.077 ns/day, 311.722 hours/ns, 0.891 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1122 | 1122 | 1122 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049821 | 0.049821 | 0.049821 | 0.0 | 0.00 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15599 | 0.15599 | 0.15599 | 0.0 | 0.01 Other | | 0.01943 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.166970574232, Press = 11.0303061087289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 217000 -825488.63 -825488.63 -825629.79 -825629.79 273.09792 273.09792 17077.693 17077.693 30369.242 30369.242 218000 -825479.82 -825479.82 -825627.59 -825627.59 285.86813 285.86813 17077.271 17077.271 230272.25 230272.25 Loop time of 1122.82 on 1 procs for 1000 steps with 4000 atoms Performance: 0.077 ns/day, 311.894 hours/ns, 0.891 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1122.6 | 1122.6 | 1122.6 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049901 | 0.049901 | 0.049901 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15868 | 0.15868 | 0.15868 | 0.0 | 0.01 Other | | 0.01943 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.161473227856, Press = 11.412715687383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 218000 -825479.82 -825479.82 -825627.59 -825627.59 285.86813 285.86813 17077.271 17077.271 230272.25 230272.25 219000 -825493.74 -825493.74 -825649.34 -825649.34 301.01375 301.01375 17076.762 17076.762 453648.99 453648.99 Loop time of 1119.67 on 1 procs for 1000 steps with 4000 atoms Performance: 0.077 ns/day, 311.019 hours/ns, 0.893 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1119.4 | 1119.4 | 1119.4 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049649 | 0.049649 | 0.049649 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15524 | 0.15524 | 0.15524 | 0.0 | 0.01 Other | | 0.01934 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.161562181317, Press = 4.83926042245647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 219000 -825493.74 -825493.74 -825649.34 -825649.34 301.01375 301.01375 17076.762 17076.762 453648.99 453648.99 220000 -825480.63 -825480.63 -825632.37 -825632.37 293.55029 293.55029 17076.583 17076.583 550020.47 550020.47 Loop time of 1120.34 on 1 procs for 1000 steps with 4000 atoms Performance: 0.077 ns/day, 311.206 hours/ns, 0.893 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1120.1 | 1120.1 | 1120.1 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049668 | 0.049668 | 0.049668 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15553 | 0.15553 | 0.15553 | 0.0 | 0.01 Other | | 0.01941 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.158648380327, Press = 8.52328686498263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 220000 -825480.63 -825480.63 -825632.37 -825632.37 293.55029 293.55029 17076.583 17076.583 550020.47 550020.47 221000 -825481.27 -825481.27 -825634.42 -825634.42 296.26696 296.26696 17077.155 17077.155 277833.61 277833.61 Loop time of 1117.34 on 1 procs for 1000 steps with 4000 atoms Performance: 0.077 ns/day, 310.372 hours/ns, 0.895 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1117.1 | 1117.1 | 1117.1 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050136 | 0.050136 | 0.050136 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15793 | 0.15793 | 0.15793 | 0.0 | 0.01 Other | | 0.01939 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.153508675161, Press = 9.43295129582118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 221000 -825481.27 -825481.27 -825634.42 -825634.42 296.26696 296.26696 17077.155 17077.155 277833.61 277833.61 222000 -825488.98 -825488.98 -825630.91 -825630.91 274.56477 274.56477 17078.015 17078.015 -122594.74 -122594.74 Loop time of 1123.49 on 1 procs for 1000 steps with 4000 atoms Performance: 0.077 ns/day, 312.080 hours/ns, 0.890 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1123.3 | 1123.3 | 1123.3 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049967 | 0.049967 | 0.049967 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15597 | 0.15597 | 0.15597 | 0.0 | 0.01 Other | | 0.0193 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.148644752583, Press = 1.55639092583836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 222000 -825488.98 -825488.98 -825630.91 -825630.91 274.56477 274.56477 17078.015 17078.015 -122594.74 -122594.74 223000 -825478.88 -825478.88 -825630.52 -825630.52 293.3466 293.3466 17077.863 17077.863 -50942.241 -50942.241 Loop time of 1120.6 on 1 procs for 1000 steps with 4000 atoms Performance: 0.077 ns/day, 311.278 hours/ns, 0.892 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1120.4 | 1120.4 | 1120.4 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05044 | 0.05044 | 0.05044 | 0.0 | 0.00 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.15628 | 0.15628 | 0.15628 | 0.0 | 0.01 Other | | 0.01955 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.141928687569, Press = 8.55694693859529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 223000 -825478.88 -825478.88 -825630.52 -825630.52 293.3466 293.3466 17077.863 17077.863 -50942.241 -50942.241 224000 -825486.42 -825486.42 -825629.11 -825629.11 276.04412 276.04412 17078.12 17078.12 -170508.14 -170508.14 Loop time of 1121.79 on 1 procs for 1000 steps with 4000 atoms Performance: 0.077 ns/day, 311.608 hours/ns, 0.891 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1121.6 | 1121.6 | 1121.6 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049709 | 0.049709 | 0.049709 | 0.0 | 0.00 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15508 | 0.15508 | 0.15508 | 0.0 | 0.01 Other | | 0.01929 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.132584216171, Press = 9.59821416722096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 224000 -825486.42 -825486.42 -825629.11 -825629.11 276.04412 276.04412 17078.12 17078.12 -170508.14 -170508.14 225000 -825482.57 -825482.57 -825645.17 -825645.17 314.55405 314.55405 17078.133 17078.133 -182770.65 -182770.65 Loop time of 1117.41 on 1 procs for 1000 steps with 4000 atoms Performance: 0.077 ns/day, 310.392 hours/ns, 0.895 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1117.2 | 1117.2 | 1117.2 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049915 | 0.049915 | 0.049915 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15593 | 0.15593 | 0.15593 | 0.0 | 0.01 Other | | 0.01933 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133216074964, Press = 2.76308404828902 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 225000 -825482.57 -825482.57 -825645.17 -825645.17 314.55405 314.55405 17078.133 17078.133 -182770.65 -182770.65 226000 -825488.8 -825488.8 -825643.31 -825643.31 298.9077 298.9077 17077.418 17077.418 148921.85 148921.85 Loop time of 1111.42 on 1 procs for 1000 steps with 4000 atoms Performance: 0.078 ns/day, 308.729 hours/ns, 0.900 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1111.2 | 1111.2 | 1111.2 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049635 | 0.049635 | 0.049635 | 0.0 | 0.00 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15507 | 0.15507 | 0.15507 | 0.0 | 0.01 Other | | 0.01914 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.132795252963, Press = 11.3501039846824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 226000 -825488.8 -825488.8 -825643.31 -825643.31 298.9077 298.9077 17077.418 17077.418 148921.85 148921.85 227000 -825476.18 -825476.18 -825624.85 -825624.85 287.61399 287.61399 17077.184 17077.184 272259.54 272259.54 Loop time of 1066.77 on 1 procs for 1000 steps with 4000 atoms Performance: 0.081 ns/day, 296.324 hours/ns, 0.937 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1066.5 | 1066.5 | 1066.5 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049275 | 0.049275 | 0.049275 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15226 | 0.15226 | 0.15226 | 0.0 | 0.01 Other | | 0.01905 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.132203062936, Press = 16.7178554826126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 227000 -825476.18 -825476.18 -825624.85 -825624.85 287.61399 287.61399 17077.184 17077.184 272259.54 272259.54 228000 -825491.81 -825491.81 -825649.1 -825649.1 304.27741 304.27741 17077.162 17077.162 268635.78 268635.78 Loop time of 1063.01 on 1 procs for 1000 steps with 4000 atoms Performance: 0.081 ns/day, 295.282 hours/ns, 0.941 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1062.8 | 1062.8 | 1062.8 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048913 | 0.048913 | 0.048913 | 0.0 | 0.00 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15201 | 0.15201 | 0.15201 | 0.0 | 0.01 Other | | 0.01892 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134304830778, Press = 7.71368277315595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 228000 -825491.81 -825491.81 -825649.1 -825649.1 304.27741 304.27741 17077.162 17077.162 268635.78 268635.78 229000 -825479.98 -825479.98 -825632.79 -825632.79 295.61999 295.61999 17077.325 17077.325 201094.36 201094.36 Loop time of 1045.05 on 1 procs for 1000 steps with 4000 atoms Performance: 0.083 ns/day, 290.292 hours/ns, 0.957 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1044.8 | 1044.8 | 1044.8 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04811 | 0.04811 | 0.04811 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15073 | 0.15073 | 0.15073 | 0.0 | 0.01 Other | | 0.01878 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.12696877021, Press = 9.14812012514373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 229000 -825479.98 -825479.98 -825632.79 -825632.79 295.61999 295.61999 17077.325 17077.325 201094.36 201094.36 230000 -825488.97 -825488.97 -825633.46 -825633.46 279.52631 279.52631 17077.891 17077.891 -64630.011 -64630.011 Loop time of 1039.9 on 1 procs for 1000 steps with 4000 atoms Performance: 0.083 ns/day, 288.861 hours/ns, 0.962 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1039.7 | 1039.7 | 1039.7 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048545 | 0.048545 | 0.048545 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1513 | 0.1513 | 0.1513 | 0.0 | 0.01 Other | | 0.01876 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.119237770743, Press = 10.1214458147585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 230000 -825488.97 -825488.97 -825633.46 -825633.46 279.52631 279.52631 17077.891 17077.891 -64630.011 -64630.011 231000 -825481.8 -825481.8 -825636.88 -825636.88 300.02439 300.02439 17077.682 17077.682 30819.189 30819.189 Loop time of 1047.5 on 1 procs for 1000 steps with 4000 atoms Performance: 0.082 ns/day, 290.972 hours/ns, 0.955 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1047.3 | 1047.3 | 1047.3 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048825 | 0.048825 | 0.048825 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15146 | 0.15146 | 0.15146 | 0.0 | 0.01 Other | | 0.01878 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 17077.7520470554 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0