# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.491938583552837*${_u_distance} variable latticeconst_converted equal 3.491938583552837*1 lattice fcc ${latticeconst_converted} lattice fcc 3.49193858355284 Lattice spacing in x,y,z = 3.49194 3.49194 3.49194 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (34.9194 34.9194 34.9194) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000491858 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Ni__MO_108408461881_001 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 42579.4247792531 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 42579.4247792531/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 42579.4247792531/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 42579.4247792531/(1*1*${_u_distance}) variable V0_metal equal 42579.4247792531/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 42579.4247792531*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 42579.4247792531 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.85342 ghost atom cutoff = 6.85342 binsize = 3.42671, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.85342 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17622.003 -17622.003 -17773.536 -17773.536 293.15 293.15 42579.425 42579.425 3801.1736 3801.1736 1000 -17457.911 -17457.911 -17613.265 -17613.265 300.54407 300.54407 43098.184 43098.184 1902.3157 1902.3157 Loop time of 70.9348 on 1 procs for 1000 steps with 4000 atoms Performance: 1.218 ns/day, 19.704 hours/ns, 14.097 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.217 | 70.217 | 70.217 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23135 | 0.23135 | 0.23135 | 0.0 | 0.33 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.40586 | 0.40586 | 0.40586 | 0.0 | 0.57 Other | | 0.08012 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17457.911 -17457.911 -17613.265 -17613.265 300.54407 300.54407 43098.184 43098.184 1902.3157 1902.3157 2000 -17471.039 -17471.039 -17619.037 -17619.037 286.31265 286.31265 43108.911 43108.911 596.33045 596.33045 Loop time of 73.0573 on 1 procs for 1000 steps with 4000 atoms Performance: 1.183 ns/day, 20.294 hours/ns, 13.688 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.414 | 72.414 | 72.414 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13725 | 0.13725 | 0.13725 | 0.0 | 0.19 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.44573 | 0.44573 | 0.44573 | 0.0 | 0.61 Other | | 0.05988 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536782 ave 536782 max 536782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536782 Ave neighs/atom = 134.196 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17471.039 -17471.039 -17619.037 -17619.037 286.31265 286.31265 43108.911 43108.911 596.33045 596.33045 3000 -17467.244 -17467.244 -17621.816 -17621.816 299.02972 299.02972 43115.682 43115.682 199.62731 199.62731 Loop time of 74.1819 on 1 procs for 1000 steps with 4000 atoms Performance: 1.165 ns/day, 20.606 hours/ns, 13.480 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.724 | 73.724 | 73.724 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12069 | 0.12069 | 0.12069 | 0.0 | 0.16 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.29697 | 0.29697 | 0.29697 | 0.0 | 0.40 Other | | 0.03978 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536674 ave 536674 max 536674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536674 Ave neighs/atom = 134.168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17467.244 -17467.244 -17621.816 -17621.816 299.02972 299.02972 43115.682 43115.682 199.62731 199.62731 4000 -17465.096 -17465.096 -17616.735 -17616.735 293.35572 293.35572 43107.244 43107.244 992.89093 992.89093 Loop time of 74.0039 on 1 procs for 1000 steps with 4000 atoms Performance: 1.168 ns/day, 20.557 hours/ns, 13.513 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.569 | 73.569 | 73.569 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07987 | 0.07987 | 0.07987 | 0.0 | 0.11 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.31563 | 0.31563 | 0.31563 | 0.0 | 0.43 Other | | 0.03966 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5850 ave 5850 max 5850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536624 ave 536624 max 536624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536624 Ave neighs/atom = 134.156 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17465.096 -17465.096 -17616.735 -17616.735 293.35572 293.35572 43107.244 43107.244 992.89093 992.89093 5000 -17468.408 -17468.408 -17616.846 -17616.846 287.16325 287.16325 43098.756 43098.756 1286.8444 1286.8444 Loop time of 75.3584 on 1 procs for 1000 steps with 4000 atoms Performance: 1.147 ns/day, 20.933 hours/ns, 13.270 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.746 | 74.746 | 74.746 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060344 | 0.060344 | 0.060344 | 0.0 | 0.08 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.52236 | 0.52236 | 0.52236 | 0.0 | 0.69 Other | | 0.02997 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536730 ave 536730 max 536730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536730 Ave neighs/atom = 134.183 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.167487110838, Press = -791.900867837963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17468.408 -17468.408 -17616.846 -17616.846 287.16325 287.16325 43098.756 43098.756 1286.8444 1286.8444 6000 -17464.682 -17464.682 -17616.766 -17616.766 294.21607 294.21607 43113.915 43113.915 754.38359 754.38359 Loop time of 83.3325 on 1 procs for 1000 steps with 4000 atoms Performance: 1.037 ns/day, 23.148 hours/ns, 12.000 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.489 | 82.489 | 82.489 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095366 | 0.095366 | 0.095366 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.62959 | 0.62959 | 0.62959 | 0.0 | 0.76 Other | | 0.1189 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536708 ave 536708 max 536708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536708 Ave neighs/atom = 134.177 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.747364664556, Press = -103.268445896789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17464.682 -17464.682 -17616.766 -17616.766 294.21607 294.21607 43113.915 43113.915 754.38359 754.38359 7000 -17470.45 -17470.45 -17619.863 -17619.863 289.05064 289.05064 43120.761 43120.761 -16.649358 -16.649358 Loop time of 83.195 on 1 procs for 1000 steps with 4000 atoms Performance: 1.039 ns/day, 23.110 hours/ns, 12.020 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.551 | 82.551 | 82.551 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039475 | 0.039475 | 0.039475 | 0.0 | 0.05 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.52515 | 0.52515 | 0.52515 | 0.0 | 0.63 Other | | 0.07968 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536722 ave 536722 max 536722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536722 Ave neighs/atom = 134.18 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.082351373628, Press = -50.166698544656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17470.45 -17470.45 -17619.863 -17619.863 289.05064 289.05064 43120.761 43120.761 -16.649358 -16.649358 8000 -17466.968 -17466.968 -17620.411 -17620.411 296.84706 296.84706 43142.858 43142.858 -809.5316 -809.5316 Loop time of 83.3716 on 1 procs for 1000 steps with 4000 atoms Performance: 1.036 ns/day, 23.159 hours/ns, 11.994 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.42 | 82.42 | 82.42 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11961 | 0.11961 | 0.11961 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.70177 | 0.70177 | 0.70177 | 0.0 | 0.84 Other | | 0.1301 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536652 ave 536652 max 536652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536652 Ave neighs/atom = 134.163 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.208601773806, Press = -28.2782225635614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17466.968 -17466.968 -17620.411 -17620.411 296.84706 296.84706 43142.858 43142.858 -809.5316 -809.5316 9000 -17463.802 -17463.802 -17616.571 -17616.571 295.5421 295.5421 43144.284 43144.284 -424.94874 -424.94874 Loop time of 83.4627 on 1 procs for 1000 steps with 4000 atoms Performance: 1.035 ns/day, 23.184 hours/ns, 11.981 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.637 | 82.637 | 82.637 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22608 | 0.22608 | 0.22608 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.53958 | 0.53958 | 0.53958 | 0.0 | 0.65 Other | | 0.05966 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536606 ave 536606 max 536606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536606 Ave neighs/atom = 134.151 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.385914080955, Press = -16.9927039695216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17463.802 -17463.802 -17616.571 -17616.571 295.5421 295.5421 43144.284 43144.284 -424.94874 -424.94874 10000 -17466.274 -17466.274 -17619.002 -17619.002 295.4624 295.4624 43139.965 43139.965 -605.49057 -605.49057 Loop time of 83.432 on 1 procs for 1000 steps with 4000 atoms Performance: 1.036 ns/day, 23.176 hours/ns, 11.986 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.873 | 82.873 | 82.873 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059707 | 0.059707 | 0.059707 | 0.0 | 0.07 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.43928 | 0.43928 | 0.43928 | 0.0 | 0.53 Other | | 0.0596 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5860 ave 5860 max 5860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536614 ave 536614 max 536614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536614 Ave neighs/atom = 134.154 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.814348511998, Press = -12.0489566063909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17466.274 -17466.274 -17619.002 -17619.002 295.4624 295.4624 43139.965 43139.965 -605.49057 -605.49057 11000 -17464.139 -17464.139 -17615.41 -17615.41 292.64437 292.64437 43155.396 43155.396 -863.34168 -863.34168 Loop time of 80.8393 on 1 procs for 1000 steps with 4000 atoms Performance: 1.069 ns/day, 22.455 hours/ns, 12.370 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.133 | 80.133 | 80.133 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12986 | 0.12986 | 0.12986 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.53631 | 0.53631 | 0.53631 | 0.0 | 0.66 Other | | 0.03973 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536610 ave 536610 max 536610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536610 Ave neighs/atom = 134.153 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.740500521514, Press = -8.70357287024055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17464.139 -17464.139 -17615.41 -17615.41 292.64437 292.64437 43155.396 43155.396 -863.34168 -863.34168 12000 -17467.811 -17467.811 -17620.997 -17620.997 296.34763 296.34763 43169.66 43169.66 -2033.5537 -2033.5537 Loop time of 82.3554 on 1 procs for 1000 steps with 4000 atoms Performance: 1.049 ns/day, 22.877 hours/ns, 12.142 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.785 | 81.785 | 81.785 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14017 | 0.14017 | 0.14017 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38015 | 0.38015 | 0.38015 | 0.0 | 0.46 Other | | 0.04999 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536668 ave 536668 max 536668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536668 Ave neighs/atom = 134.167 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.823985827552, Press = -3.34633914404288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17467.811 -17467.811 -17620.997 -17620.997 296.34763 296.34763 43169.66 43169.66 -2033.5537 -2033.5537 13000 -17468.694 -17468.694 -17620.25 -17620.25 293.19626 293.19626 43164.846 43164.846 -1747.7284 -1747.7284 Loop time of 82.046 on 1 procs for 1000 steps with 4000 atoms Performance: 1.053 ns/day, 22.791 hours/ns, 12.188 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.274 | 81.274 | 81.274 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12032 | 0.12032 | 0.12032 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.59151 | 0.59151 | 0.59151 | 0.0 | 0.72 Other | | 0.06046 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536558 ave 536558 max 536558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536558 Ave neighs/atom = 134.139 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.731966611678, Press = 0.0668279093115332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17468.694 -17468.694 -17620.25 -17620.25 293.19626 293.19626 43164.846 43164.846 -1747.7284 -1747.7284 14000 -17467.075 -17467.075 -17616.7 -17616.7 289.45963 289.45963 43140.035 43140.035 -385.22012 -385.22012 Loop time of 78.2191 on 1 procs for 1000 steps with 4000 atoms Performance: 1.105 ns/day, 21.728 hours/ns, 12.785 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.698 | 77.698 | 77.698 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079686 | 0.079686 | 0.079686 | 0.0 | 0.10 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40047 | 0.40047 | 0.40047 | 0.0 | 0.51 Other | | 0.04084 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536600 ave 536600 max 536600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536600 Ave neighs/atom = 134.15 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.516348277196, Press = 1.33966264159342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17467.075 -17467.075 -17616.7 -17616.7 289.45963 289.45963 43140.035 43140.035 -385.22012 -385.22012 15000 -17466.741 -17466.741 -17616.305 -17616.305 289.34108 289.34108 43124.279 43124.279 277.14308 277.14308 Loop time of 78.639 on 1 procs for 1000 steps with 4000 atoms Performance: 1.099 ns/day, 21.844 hours/ns, 12.716 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.03 | 78.03 | 78.03 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15987 | 0.15987 | 0.15987 | 0.0 | 0.20 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.40952 | 0.40952 | 0.40952 | 0.0 | 0.52 Other | | 0.03955 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5859 ave 5859 max 5859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536586 ave 536586 max 536586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536586 Ave neighs/atom = 134.147 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.533096476983, Press = -1.72095926323947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17466.741 -17466.741 -17616.305 -17616.305 289.34108 289.34108 43124.279 43124.279 277.14308 277.14308 16000 -17463.955 -17463.955 -17616.251 -17616.251 294.62785 294.62785 43126.691 43126.691 288.30577 288.30577 Loop time of 77.3887 on 1 procs for 1000 steps with 4000 atoms Performance: 1.116 ns/day, 21.497 hours/ns, 12.922 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.879 | 76.879 | 76.879 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069865 | 0.069865 | 0.069865 | 0.0 | 0.09 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.35994 | 0.35994 | 0.35994 | 0.0 | 0.47 Other | | 0.07965 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536674 ave 536674 max 536674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536674 Ave neighs/atom = 134.168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.490497505457, Press = -2.02783320732635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17463.955 -17463.955 -17616.251 -17616.251 294.62785 294.62785 43126.691 43126.691 288.30577 288.30577 17000 -17467.292 -17467.292 -17616.536 -17616.536 288.7231 288.7231 43120.187 43120.187 442.22404 442.22404 Loop time of 75.1461 on 1 procs for 1000 steps with 4000 atoms Performance: 1.150 ns/day, 20.874 hours/ns, 13.307 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.604 | 74.604 | 74.604 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11977 | 0.11977 | 0.11977 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40189 | 0.40189 | 0.40189 | 0.0 | 0.53 Other | | 0.01994 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5850 ave 5850 max 5850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536666 ave 536666 max 536666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536666 Ave neighs/atom = 134.167 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.483311792147, Press = -1.84388923190969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17467.292 -17467.292 -17616.536 -17616.536 288.7231 288.7231 43120.187 43120.187 442.22404 442.22404 18000 -17464.109 -17464.109 -17618.064 -17618.064 297.83675 297.83675 43109.887 43109.887 763.12484 763.12484 Loop time of 75.7436 on 1 procs for 1000 steps with 4000 atoms Performance: 1.141 ns/day, 21.040 hours/ns, 13.202 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.172 | 75.172 | 75.172 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059849 | 0.059849 | 0.059849 | 0.0 | 0.08 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45205 | 0.45205 | 0.45205 | 0.0 | 0.60 Other | | 0.05983 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536704 ave 536704 max 536704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536704 Ave neighs/atom = 134.176 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.611098129454, Press = -2.00356783314157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17464.109 -17464.109 -17618.064 -17618.064 297.83675 297.83675 43109.887 43109.887 763.12484 763.12484 19000 -17468.22 -17468.22 -17619.933 -17619.933 293.49835 293.49835 43079.106 43079.106 1791.6202 1791.6202 Loop time of 74.8375 on 1 procs for 1000 steps with 4000 atoms Performance: 1.155 ns/day, 20.788 hours/ns, 13.362 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.273 | 74.273 | 74.273 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080038 | 0.080038 | 0.080038 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42832 | 0.42832 | 0.42832 | 0.0 | 0.57 Other | | 0.05625 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536790 ave 536790 max 536790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536790 Ave neighs/atom = 134.197 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.650565653769, Press = -1.90846030288261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17468.22 -17468.22 -17619.933 -17619.933 293.49835 293.49835 43079.106 43079.106 1791.6202 1791.6202 20000 -17462.56 -17462.56 -17616.853 -17616.853 298.48975 298.48975 43091.086 43091.086 1720.2992 1720.2992 Loop time of 76.0966 on 1 procs for 1000 steps with 4000 atoms Performance: 1.135 ns/day, 21.138 hours/ns, 13.141 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.445 | 75.445 | 75.445 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089729 | 0.089729 | 0.089729 | 0.0 | 0.12 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.50205 | 0.50205 | 0.50205 | 0.0 | 0.66 Other | | 0.05975 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536662 ave 536662 max 536662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536662 Ave neighs/atom = 134.166 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.71187501748, Press = -3.35584365774339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17462.56 -17462.56 -17616.853 -17616.853 298.48975 298.48975 43091.086 43091.086 1720.2992 1720.2992 21000 -17468.813 -17468.813 -17620.137 -17620.137 292.74508 292.74508 43088.083 43088.083 1367.8683 1367.8683 Loop time of 72.3825 on 1 procs for 1000 steps with 4000 atoms Performance: 1.194 ns/day, 20.106 hours/ns, 13.816 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.79 | 71.79 | 71.79 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1025 | 0.1025 | 0.1025 | 0.0 | 0.14 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.44974 | 0.44974 | 0.44974 | 0.0 | 0.62 Other | | 0.03971 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5859 ave 5859 max 5859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536700 ave 536700 max 536700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536700 Ave neighs/atom = 134.175 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.695922931233, Press = -4.05233142432823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17468.813 -17468.813 -17620.137 -17620.137 292.74508 292.74508 43088.083 43088.083 1367.8683 1367.8683 22000 -17467.153 -17467.153 -17618.995 -17618.995 293.74942 293.74942 43093.782 43093.782 1262.4315 1262.4315 Loop time of 72.4047 on 1 procs for 1000 steps with 4000 atoms Performance: 1.193 ns/day, 20.112 hours/ns, 13.811 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.079 | 72.079 | 72.079 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089801 | 0.089801 | 0.089801 | 0.0 | 0.12 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.21665 | 0.21665 | 0.21665 | 0.0 | 0.30 Other | | 0.01966 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5859 ave 5859 max 5859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536730 ave 536730 max 536730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536730 Ave neighs/atom = 134.183 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.764305599892, Press = -4.23242416377862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17467.153 -17467.153 -17618.995 -17618.995 293.74942 293.74942 43093.782 43093.782 1262.4315 1262.4315 23000 -17463.786 -17463.786 -17615.784 -17615.784 294.05143 294.05143 43091.838 43091.838 1776.8703 1776.8703 Loop time of 72.8298 on 1 procs for 1000 steps with 4000 atoms Performance: 1.186 ns/day, 20.231 hours/ns, 13.731 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.256 | 72.256 | 72.256 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18053 | 0.18053 | 0.18053 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35342 | 0.35342 | 0.35342 | 0.0 | 0.49 Other | | 0.04009 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536730 ave 536730 max 536730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536730 Ave neighs/atom = 134.183 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.786197190175, Press = -5.64992277349822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17463.786 -17463.786 -17615.784 -17615.784 294.05143 294.05143 43091.838 43091.838 1776.8703 1776.8703 24000 -17468.471 -17468.471 -17619.69 -17619.69 292.54368 292.54368 43104.117 43104.117 791.8016 791.8016 Loop time of 72.7536 on 1 procs for 1000 steps with 4000 atoms Performance: 1.188 ns/day, 20.209 hours/ns, 13.745 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.155 | 72.155 | 72.155 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10041 | 0.10041 | 0.10041 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40201 | 0.40201 | 0.40201 | 0.0 | 0.55 Other | | 0.09607 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536726 ave 536726 max 536726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536726 Ave neighs/atom = 134.181 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.824251243296, Press = -5.12953721001165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17468.471 -17468.471 -17619.69 -17619.69 292.54368 292.54368 43104.117 43104.117 791.8016 791.8016 25000 -17459.195 -17459.195 -17616.294 -17616.294 303.91811 303.91811 43140.735 43140.735 -121.43511 -121.43511 Loop time of 65.6518 on 1 procs for 1000 steps with 4000 atoms Performance: 1.316 ns/day, 18.237 hours/ns, 15.232 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.323 | 65.323 | 65.323 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060172 | 0.060172 | 0.060172 | 0.0 | 0.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22863 | 0.22863 | 0.22863 | 0.0 | 0.35 Other | | 0.03976 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5853 ave 5853 max 5853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536628 ave 536628 max 536628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536628 Ave neighs/atom = 134.157 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.826730858325, Press = -3.61606357639198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17459.195 -17459.195 -17616.294 -17616.294 303.91811 303.91811 43140.735 43140.735 -121.43511 -121.43511 26000 -17468.898 -17468.898 -17620.671 -17620.671 293.61612 293.61612 43131.559 43131.559 -422.91175 -422.91175 Loop time of 68.9276 on 1 procs for 1000 steps with 4000 atoms Performance: 1.253 ns/day, 19.147 hours/ns, 14.508 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.359 | 68.359 | 68.359 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15087 | 0.15087 | 0.15087 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3778 | 0.3778 | 0.3778 | 0.0 | 0.55 Other | | 0.04013 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536688 ave 536688 max 536688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536688 Ave neighs/atom = 134.172 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.861923305297, Press = -3.20778222695266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17468.898 -17468.898 -17620.671 -17620.671 293.61612 293.61612 43131.559 43131.559 -422.91175 -422.91175 27000 -17464.331 -17464.331 -17616.636 -17616.636 294.64346 294.64346 43148.721 43148.721 -635.75295 -635.75295 Loop time of 64.1016 on 1 procs for 1000 steps with 4000 atoms Performance: 1.348 ns/day, 17.806 hours/ns, 15.600 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.598 | 63.598 | 63.598 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16178 | 0.16178 | 0.16178 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3017 | 0.3017 | 0.3017 | 0.0 | 0.47 Other | | 0.04014 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536630 ave 536630 max 536630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536630 Ave neighs/atom = 134.157 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.869948780179, Press = -3.11302275895992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17464.331 -17464.331 -17616.636 -17616.636 294.64346 294.64346 43148.721 43148.721 -635.75295 -635.75295 28000 -17467.104 -17467.104 -17620.855 -17620.855 297.44208 297.44208 43191.801 43191.801 -2876.8275 -2876.8275 Loop time of 64.7976 on 1 procs for 1000 steps with 4000 atoms Performance: 1.333 ns/day, 17.999 hours/ns, 15.433 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.196 | 64.196 | 64.196 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10032 | 0.10032 | 0.10032 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46167 | 0.46167 | 0.46167 | 0.0 | 0.71 Other | | 0.03994 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536608 ave 536608 max 536608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536608 Ave neighs/atom = 134.152 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.859115949554, Press = -3.97561259612523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17467.104 -17467.104 -17620.855 -17620.855 297.44208 297.44208 43191.801 43191.801 -2876.8275 -2876.8275 29000 -17463.086 -17463.086 -17615.602 -17615.602 295.05156 295.05156 43198.199 43198.199 -2588.0393 -2588.0393 Loop time of 64.0647 on 1 procs for 1000 steps with 4000 atoms Performance: 1.349 ns/day, 17.796 hours/ns, 15.609 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.461 | 63.461 | 63.461 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10066 | 0.10066 | 0.10066 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.48294 | 0.48294 | 0.48294 | 0.0 | 0.75 Other | | 0.02003 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536544 ave 536544 max 536544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536544 Ave neighs/atom = 134.136 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.920178250311, Press = -2.82494991466137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17463.086 -17463.086 -17615.602 -17615.602 295.05156 295.05156 43198.199 43198.199 -2588.0393 -2588.0393 30000 -17468.993 -17468.993 -17619.786 -17619.786 291.71844 291.71844 43156.636 43156.636 -1424.4572 -1424.4572 Loop time of 70.2473 on 1 procs for 1000 steps with 4000 atoms Performance: 1.230 ns/day, 19.513 hours/ns, 14.235 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.661 | 69.661 | 69.661 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086781 | 0.086781 | 0.086781 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40716 | 0.40716 | 0.40716 | 0.0 | 0.58 Other | | 0.09271 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536642 ave 536642 max 536642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536642 Ave neighs/atom = 134.161 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.91349092347, Press = -1.93692951924617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17468.993 -17468.993 -17619.786 -17619.786 291.71844 291.71844 43156.636 43156.636 -1424.4572 -1424.4572 31000 -17463.111 -17463.111 -17617.872 -17617.872 299.39644 299.39644 43157.707 43157.707 -1113.5824 -1113.5824 Loop time of 68.1322 on 1 procs for 1000 steps with 4000 atoms Performance: 1.268 ns/day, 18.926 hours/ns, 14.677 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.519 | 67.519 | 67.519 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12404 | 0.12404 | 0.12404 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43825 | 0.43825 | 0.43825 | 0.0 | 0.64 Other | | 0.05097 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536628 ave 536628 max 536628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536628 Ave neighs/atom = 134.157 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.915765225779, Press = -1.79958971793636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17463.111 -17463.111 -17617.872 -17617.872 299.39644 299.39644 43157.707 43157.707 -1113.5824 -1113.5824 32000 -17468.667 -17468.667 -17618.662 -17618.662 290.17521 290.17521 43143.368 43143.368 -684.8352 -684.8352 Loop time of 70.0046 on 1 procs for 1000 steps with 4000 atoms Performance: 1.234 ns/day, 19.446 hours/ns, 14.285 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.357 | 69.357 | 69.357 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083516 | 0.083516 | 0.083516 | 0.0 | 0.12 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.49693 | 0.49693 | 0.49693 | 0.0 | 0.71 Other | | 0.06687 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536614 ave 536614 max 536614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536614 Ave neighs/atom = 134.154 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.911466593352, Press = -1.41513184596228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17468.667 -17468.667 -17618.662 -17618.662 290.17521 290.17521 43143.368 43143.368 -684.8352 -684.8352 33000 -17466.123 -17466.123 -17619.467 -17619.467 296.65462 296.65462 43174.593 43174.593 -2045.0652 -2045.0652 Loop time of 65.4993 on 1 procs for 1000 steps with 4000 atoms Performance: 1.319 ns/day, 18.194 hours/ns, 15.267 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.092 | 65.092 | 65.092 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10295 | 0.10295 | 0.10295 | 0.0 | 0.16 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.24352 | 0.24352 | 0.24352 | 0.0 | 0.37 Other | | 0.061 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536668 ave 536668 max 536668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536668 Ave neighs/atom = 134.167 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.942161919499, Press = 0.157706318927549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17466.123 -17466.123 -17619.467 -17619.467 296.65462 296.65462 43174.593 43174.593 -2045.0652 -2045.0652 34000 -17465.478 -17465.478 -17615.922 -17615.922 291.04355 291.04355 43157.384 43157.384 -978.09637 -978.09637 Loop time of 65.9198 on 1 procs for 1000 steps with 4000 atoms Performance: 1.311 ns/day, 18.311 hours/ns, 15.170 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.459 | 65.459 | 65.459 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12367 | 0.12367 | 0.12367 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31386 | 0.31386 | 0.31386 | 0.0 | 0.48 Other | | 0.02368 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536592 ave 536592 max 536592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536592 Ave neighs/atom = 134.148 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.945253885551, Press = 0.898579990309755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17465.478 -17465.478 -17615.922 -17615.922 291.04355 291.04355 43157.384 43157.384 -978.09637 -978.09637 35000 -17469.717 -17469.717 -17621.169 -17621.169 292.99548 292.99548 43126.308 43126.308 -329.49283 -329.49283 Loop time of 74.0074 on 1 procs for 1000 steps with 4000 atoms Performance: 1.167 ns/day, 20.558 hours/ns, 13.512 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.411 | 73.411 | 73.411 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10359 | 0.10359 | 0.10359 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47095 | 0.47095 | 0.47095 | 0.0 | 0.64 Other | | 0.02172 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536600 ave 536600 max 536600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536600 Ave neighs/atom = 134.15 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.942219361792, Press = 0.0681351141611268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17469.717 -17469.717 -17621.169 -17621.169 292.99548 292.99548 43126.308 43126.308 -329.49283 -329.49283 36000 -17468.481 -17468.481 -17619.647 -17619.647 292.44083 292.44083 43123.059 43123.059 -2.7256615 -2.7256615 Loop time of 77.2559 on 1 procs for 1000 steps with 4000 atoms Performance: 1.118 ns/day, 21.460 hours/ns, 12.944 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.698 | 76.698 | 76.698 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083342 | 0.083342 | 0.083342 | 0.0 | 0.11 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.41202 | 0.41202 | 0.41202 | 0.0 | 0.53 Other | | 0.06287 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536664 ave 536664 max 536664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536664 Ave neighs/atom = 134.166 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.912480679382, Press = -0.337838715825924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17468.481 -17468.481 -17619.647 -17619.647 292.44083 292.44083 43123.059 43123.059 -2.7256615 -2.7256615 37000 -17469.374 -17469.374 -17619.159 -17619.159 289.76886 289.76886 43117.085 43117.085 241.03177 241.03177 Loop time of 76.6907 on 1 procs for 1000 steps with 4000 atoms Performance: 1.127 ns/day, 21.303 hours/ns, 13.039 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.015 | 76.015 | 76.015 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16312 | 0.16312 | 0.16312 | 0.0 | 0.21 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.43117 | 0.43117 | 0.43117 | 0.0 | 0.56 Other | | 0.08156 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536692 ave 536692 max 536692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536692 Ave neighs/atom = 134.173 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.81819637652, Press = -0.573389869907368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17469.374 -17469.374 -17619.159 -17619.159 289.76886 289.76886 43117.085 43117.085 241.03177 241.03177 38000 -17466.54 -17466.54 -17620.032 -17620.032 296.94013 296.94013 43112.263 43112.263 431.68519 431.68519 Loop time of 76.0281 on 1 procs for 1000 steps with 4000 atoms Performance: 1.136 ns/day, 21.119 hours/ns, 13.153 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.374 | 75.374 | 75.374 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10285 | 0.10285 | 0.10285 | 0.0 | 0.14 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.48963 | 0.48963 | 0.48963 | 0.0 | 0.64 Other | | 0.06126 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536668 ave 536668 max 536668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536668 Ave neighs/atom = 134.167 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.798939744512, Press = -0.662718258424996 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17466.54 -17466.54 -17620.032 -17620.032 296.94013 296.94013 43112.263 43112.263 431.68519 431.68519 39000 -17470.48 -17470.48 -17624.021 -17624.021 297.03561 297.03561 43080.287 43080.287 1290.1528 1290.1528 Loop time of 75.6882 on 1 procs for 1000 steps with 4000 atoms Performance: 1.142 ns/day, 21.025 hours/ns, 13.212 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.156 | 75.156 | 75.156 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09677 | 0.09677 | 0.09677 | 0.0 | 0.13 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.41418 | 0.41418 | 0.41418 | 0.0 | 0.55 Other | | 0.02156 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536696 ave 536696 max 536696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536696 Ave neighs/atom = 134.174 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.725960134039, Press = -0.255075297273046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17470.48 -17470.48 -17624.021 -17624.021 297.03561 297.03561 43080.287 43080.287 1290.1528 1290.1528 40000 -17462.883 -17462.883 -17616.158 -17616.158 296.5209 296.5209 43062.385 43062.385 2985.4103 2985.4103 Loop time of 73.177 on 1 procs for 1000 steps with 4000 atoms Performance: 1.181 ns/day, 20.327 hours/ns, 13.665 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.534 | 72.534 | 72.534 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072823 | 0.072823 | 0.072823 | 0.0 | 0.10 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.52884 | 0.52884 | 0.52884 | 0.0 | 0.72 Other | | 0.04166 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536696 ave 536696 max 536696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536696 Ave neighs/atom = 134.174 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.704186070278, Press = -0.471873475290205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17462.883 -17462.883 -17616.158 -17616.158 296.5209 296.5209 43062.385 43062.385 2985.4103 2985.4103 41000 -17466.259 -17466.259 -17617.336 -17617.336 292.26924 292.26924 43082.328 43082.328 2013.6514 2013.6514 Loop time of 71.1293 on 1 procs for 1000 steps with 4000 atoms Performance: 1.215 ns/day, 19.758 hours/ns, 14.059 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.525 | 70.525 | 70.525 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1225 | 0.1225 | 0.1225 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.46025 | 0.46025 | 0.46025 | 0.0 | 0.65 Other | | 0.02104 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536806 ave 536806 max 536806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536806 Ave neighs/atom = 134.202 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.689468556849, Press = -1.04369939196754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17466.259 -17466.259 -17617.336 -17617.336 292.26924 292.26924 43082.328 43082.328 2013.6514 2013.6514 42000 -17467.246 -17467.246 -17618.075 -17618.075 291.7874 291.7874 43090.57 43090.57 1529.3267 1529.3267 Loop time of 70.7495 on 1 procs for 1000 steps with 4000 atoms Performance: 1.221 ns/day, 19.653 hours/ns, 14.134 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.177 | 70.177 | 70.177 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082505 | 0.082505 | 0.082505 | 0.0 | 0.12 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4286 | 0.4286 | 0.4286 | 0.0 | 0.61 Other | | 0.06146 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536692 ave 536692 max 536692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536692 Ave neighs/atom = 134.173 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.662958830661, Press = -1.19532039965421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17467.246 -17467.246 -17618.075 -17618.075 291.7874 291.7874 43090.57 43090.57 1529.3267 1529.3267 43000 -17465.076 -17465.076 -17617.616 -17617.616 295.10005 295.10005 43105.992 43105.992 962.06795 962.06795 Loop time of 72.1242 on 1 procs for 1000 steps with 4000 atoms Performance: 1.198 ns/day, 20.035 hours/ns, 13.865 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.542 | 71.542 | 71.542 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082672 | 0.082672 | 0.082672 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41796 | 0.41796 | 0.41796 | 0.0 | 0.58 Other | | 0.08171 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536724 ave 536724 max 536724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536724 Ave neighs/atom = 134.181 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.686844610171, Press = -1.42422057039984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17465.076 -17465.076 -17617.616 -17617.616 295.10005 295.10005 43105.992 43105.992 962.06795 962.06795 44000 -17468.283 -17468.283 -17619.179 -17619.179 291.91703 291.91703 43116.812 43116.812 326.60748 326.60748 Loop time of 71.176 on 1 procs for 1000 steps with 4000 atoms Performance: 1.214 ns/day, 19.771 hours/ns, 14.050 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.581 | 70.581 | 70.581 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06295 | 0.06295 | 0.06295 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47026 | 0.47026 | 0.47026 | 0.0 | 0.66 Other | | 0.06207 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536694 ave 536694 max 536694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536694 Ave neighs/atom = 134.173 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.694208143924, Press = -1.56986588843532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17468.283 -17468.283 -17619.179 -17619.179 291.91703 291.91703 43116.812 43116.812 326.60748 326.60748 45000 -17467.662 -17467.662 -17617.936 -17617.936 290.71452 290.71452 43132.422 43132.422 -193.99647 -193.99647 Loop time of 71.9912 on 1 procs for 1000 steps with 4000 atoms Performance: 1.200 ns/day, 19.998 hours/ns, 13.891 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.432 | 71.432 | 71.432 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11436 | 0.11436 | 0.11436 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38318 | 0.38318 | 0.38318 | 0.0 | 0.53 Other | | 0.06185 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536604 ave 536604 max 536604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536604 Ave neighs/atom = 134.151 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.713579868456, Press = -1.75934459407125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17467.662 -17467.662 -17617.936 -17617.936 290.71452 290.71452 43132.422 43132.422 -193.99647 -193.99647 46000 -17460.775 -17460.775 -17614.388 -17614.388 297.17369 297.17369 43161.45 43161.45 -900.88592 -900.88592 Loop time of 70.5631 on 1 procs for 1000 steps with 4000 atoms Performance: 1.224 ns/day, 19.601 hours/ns, 14.172 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.964 | 69.964 | 69.964 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10308 | 0.10308 | 0.10308 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4341 | 0.4341 | 0.4341 | 0.0 | 0.62 Other | | 0.06137 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5850 ave 5850 max 5850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536640 ave 536640 max 536640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536640 Ave neighs/atom = 134.16 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.707261234093, Press = -1.82865272270007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17460.775 -17460.775 -17614.388 -17614.388 297.17369 297.17369 43161.45 43161.45 -900.88592 -900.88592 47000 -17468.698 -17468.698 -17618.951 -17618.951 290.67405 290.67405 43171.301 43171.301 -1944.4645 -1944.4645 Loop time of 71.0164 on 1 procs for 1000 steps with 4000 atoms Performance: 1.217 ns/day, 19.727 hours/ns, 14.081 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.371 | 70.371 | 70.371 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10367 | 0.10367 | 0.10367 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.44986 | 0.44986 | 0.44986 | 0.0 | 0.63 Other | | 0.09167 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5853 ave 5853 max 5853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536634 ave 536634 max 536634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536634 Ave neighs/atom = 134.159 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.707951347818, Press = -1.35001584357309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17468.698 -17468.698 -17618.951 -17618.951 290.67405 290.67405 43171.301 43171.301 -1944.4645 -1944.4645 48000 -17463.552 -17463.552 -17615.849 -17615.849 294.62781 294.62781 43184.97 43184.97 -2072.0091 -2072.0091 Loop time of 71.5849 on 1 procs for 1000 steps with 4000 atoms Performance: 1.207 ns/day, 19.885 hours/ns, 13.969 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.967 | 70.967 | 70.967 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18581 | 0.18581 | 0.18581 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39137 | 0.39137 | 0.39137 | 0.0 | 0.55 Other | | 0.04095 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536572 ave 536572 max 536572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536572 Ave neighs/atom = 134.143 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.738048220766, Press = -0.736896378483775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17463.552 -17463.552 -17615.849 -17615.849 294.62781 294.62781 43184.97 43184.97 -2072.0091 -2072.0091 49000 -17470.374 -17470.374 -17620.693 -17620.693 290.80298 290.80298 43155.246 43155.246 -1491.3774 -1491.3774 Loop time of 67.1624 on 1 procs for 1000 steps with 4000 atoms Performance: 1.286 ns/day, 18.656 hours/ns, 14.889 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.586 | 66.586 | 66.586 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083015 | 0.083015 | 0.083015 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4291 | 0.4291 | 0.4291 | 0.0 | 0.64 Other | | 0.06436 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536566 ave 536566 max 536566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536566 Ave neighs/atom = 134.142 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.732352553452, Press = -0.555709496050686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17470.374 -17470.374 -17620.693 -17620.693 290.80298 290.80298 43155.246 43155.246 -1491.3774 -1491.3774 50000 -17464.333 -17464.333 -17617.064 -17617.064 295.46739 295.46739 43160.717 43160.717 -1211.8914 -1211.8914 Loop time of 69.1255 on 1 procs for 1000 steps with 4000 atoms Performance: 1.250 ns/day, 19.202 hours/ns, 14.466 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.559 | 68.559 | 68.559 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12376 | 0.12376 | 0.12376 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40111 | 0.40111 | 0.40111 | 0.0 | 0.58 Other | | 0.04154 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536614 ave 536614 max 536614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536614 Ave neighs/atom = 134.154 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.712812409951, Press = -0.425810072104673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17464.333 -17464.333 -17617.064 -17617.064 295.46739 295.46739 43160.717 43160.717 -1211.8914 -1211.8914 51000 -17465.438 -17465.438 -17619.125 -17619.125 297.31904 297.31904 43146.269 43146.269 -865.71322 -865.71322 Loop time of 69.2466 on 1 procs for 1000 steps with 4000 atoms Performance: 1.248 ns/day, 19.235 hours/ns, 14.441 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.647 | 68.647 | 68.647 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082378 | 0.082378 | 0.082378 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4959 | 0.4959 | 0.4959 | 0.0 | 0.72 Other | | 0.02109 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536604 ave 536604 max 536604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536604 Ave neighs/atom = 134.151 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.712155818116, Press = -0.698733161250891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17465.438 -17465.438 -17619.125 -17619.125 297.31904 297.31904 43146.269 43146.269 -865.71322 -865.71322 52000 -17464.217 -17464.217 -17618.15 -17618.15 297.79448 297.79448 43129.664 43129.664 -51.445125 -51.445125 Loop time of 69.1346 on 1 procs for 1000 steps with 4000 atoms Performance: 1.250 ns/day, 19.204 hours/ns, 14.465 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.487 | 68.487 | 68.487 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064281 | 0.064281 | 0.064281 | 0.0 | 0.09 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.52122 | 0.52122 | 0.52122 | 0.0 | 0.75 Other | | 0.06201 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536614 ave 536614 max 536614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536614 Ave neighs/atom = 134.154 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.699987592378, Press = -0.553474546903262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17464.217 -17464.217 -17618.15 -17618.15 297.79448 297.79448 43129.664 43129.664 -51.445125 -51.445125 53000 -17469.388 -17469.388 -17621.504 -17621.504 294.27976 294.27976 43118.534 43118.534 -42.246693 -42.246693 Loop time of 65.8226 on 1 procs for 1000 steps with 4000 atoms Performance: 1.313 ns/day, 18.284 hours/ns, 15.192 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.236 | 65.236 | 65.236 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082181 | 0.082181 | 0.082181 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48339 | 0.48339 | 0.48339 | 0.0 | 0.73 Other | | 0.02089 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5853 ave 5853 max 5853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536762 ave 536762 max 536762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536762 Ave neighs/atom = 134.19 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.725636009193, Press = -0.873003995087497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17469.388 -17469.388 -17621.504 -17621.504 294.27976 294.27976 43118.534 43118.534 -42.246693 -42.246693 54000 -17466.24 -17466.24 -17616.053 -17616.053 289.82306 289.82306 43117.757 43117.757 584.81232 584.81232 Loop time of 63.8122 on 1 procs for 1000 steps with 4000 atoms Performance: 1.354 ns/day, 17.726 hours/ns, 15.671 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.06 | 63.06 | 63.06 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18173 | 0.18173 | 0.18173 | 0.0 | 0.28 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.52902 | 0.52902 | 0.52902 | 0.0 | 0.83 Other | | 0.04149 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536614 ave 536614 max 536614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536614 Ave neighs/atom = 134.154 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.705651949085, Press = -0.85981123640265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17466.24 -17466.24 -17616.053 -17616.053 289.82306 289.82306 43117.757 43117.757 584.81232 584.81232 55000 -17471.158 -17471.158 -17621.423 -17621.423 290.69864 290.69864 43089.028 43089.028 1145.6283 1145.6283 Loop time of 58.988 on 1 procs for 1000 steps with 4000 atoms Performance: 1.465 ns/day, 16.386 hours/ns, 16.953 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.487 | 58.487 | 58.487 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12298 | 0.12298 | 0.12298 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31729 | 0.31729 | 0.31729 | 0.0 | 0.54 Other | | 0.06098 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5866 ave 5866 max 5866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536748 ave 536748 max 536748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536748 Ave neighs/atom = 134.187 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.655265061896, Press = -0.780102650036756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17471.158 -17471.158 -17621.423 -17621.423 290.69864 290.69864 43089.028 43089.028 1145.6283 1145.6283 56000 -17469.42 -17469.42 -17618.457 -17618.457 288.32189 288.32189 43070.66 43070.66 2224.6788 2224.6788 Loop time of 63.3396 on 1 procs for 1000 steps with 4000 atoms Performance: 1.364 ns/day, 17.594 hours/ns, 15.788 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.725 | 62.725 | 62.725 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1022 | 0.1022 | 0.1022 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.49129 | 0.49129 | 0.49129 | 0.0 | 0.78 Other | | 0.02113 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536678 ave 536678 max 536678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536678 Ave neighs/atom = 134.169 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.647579946243, Press = -0.583584900120326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17469.42 -17469.42 -17618.457 -17618.457 288.32189 288.32189 43070.66 43070.66 2224.6788 2224.6788 57000 -17462.732 -17462.732 -17615.321 -17615.321 295.19428 295.19428 43070.144 43070.144 2724.8121 2724.8121 Loop time of 62.4248 on 1 procs for 1000 steps with 4000 atoms Performance: 1.384 ns/day, 17.340 hours/ns, 16.019 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.913 | 61.913 | 61.913 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13202 | 0.13202 | 0.13202 | 0.0 | 0.21 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.35823 | 0.35823 | 0.35823 | 0.0 | 0.57 Other | | 0.02108 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536694 ave 536694 max 536694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536694 Ave neighs/atom = 134.173 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.660683748876, Press = -0.882967967378756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17462.732 -17462.732 -17615.321 -17615.321 295.19428 295.19428 43070.144 43070.144 2724.8121 2724.8121 58000 -17466.978 -17466.978 -17618.853 -17618.853 293.81139 293.81139 43095.243 43095.243 1244.737 1244.737 Loop time of 60.4618 on 1 procs for 1000 steps with 4000 atoms Performance: 1.429 ns/day, 16.795 hours/ns, 16.539 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.994 | 59.994 | 59.994 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12177 | 0.12177 | 0.12177 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3251 | 0.3251 | 0.3251 | 0.0 | 0.54 Other | | 0.02055 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5865 ave 5865 max 5865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536758 ave 536758 max 536758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536758 Ave neighs/atom = 134.19 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.647173626985, Press = -1.15401766194855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17466.978 -17466.978 -17618.853 -17618.853 293.81139 293.81139 43095.243 43095.243 1244.737 1244.737 59000 -17471.09 -17471.09 -17621.458 -17621.458 290.89547 290.89547 43106.024 43106.024 444.18596 444.18596 Loop time of 67.6272 on 1 procs for 1000 steps with 4000 atoms Performance: 1.278 ns/day, 18.785 hours/ns, 14.787 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.095 | 67.095 | 67.095 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072515 | 0.072515 | 0.072515 | 0.0 | 0.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39818 | 0.39818 | 0.39818 | 0.0 | 0.59 Other | | 0.06123 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536726 ave 536726 max 536726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536726 Ave neighs/atom = 134.181 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.629620572849, Press = -0.921113765419452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17471.09 -17471.09 -17621.458 -17621.458 290.89547 290.89547 43106.024 43106.024 444.18596 444.18596 60000 -17466.688 -17466.688 -17618.619 -17618.619 293.92086 293.92086 43108.812 43108.812 695.17575 695.17575 Loop time of 73.0647 on 1 procs for 1000 steps with 4000 atoms Performance: 1.183 ns/day, 20.296 hours/ns, 13.687 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.541 | 72.541 | 72.541 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10294 | 0.10294 | 0.10294 | 0.0 | 0.14 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.37922 | 0.37922 | 0.37922 | 0.0 | 0.52 Other | | 0.04176 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5858 ave 5858 max 5858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536678 ave 536678 max 536678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536678 Ave neighs/atom = 134.169 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.604158023769, Press = -0.860519920661542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17466.688 -17466.688 -17618.619 -17618.619 293.92086 293.92086 43108.812 43108.812 695.17575 695.17575 61000 -17467.383 -17467.383 -17616.404 -17616.404 288.29294 288.29294 43091.68 43091.68 1572.1493 1572.1493 Loop time of 69.2073 on 1 procs for 1000 steps with 4000 atoms Performance: 1.248 ns/day, 19.224 hours/ns, 14.449 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.678 | 68.678 | 68.678 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081843 | 0.081843 | 0.081843 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38645 | 0.38645 | 0.38645 | 0.0 | 0.56 Other | | 0.06128 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5850 ave 5850 max 5850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536714 ave 536714 max 536714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536714 Ave neighs/atom = 134.179 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.559028474139, Press = -0.944909428314279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17467.383 -17467.383 -17616.404 -17616.404 288.29294 288.29294 43091.68 43091.68 1572.1493 1572.1493 62000 -17465.621 -17465.621 -17618.488 -17618.488 295.73182 295.73182 43092.604 43092.604 1437.792 1437.792 Loop time of 69.2511 on 1 procs for 1000 steps with 4000 atoms Performance: 1.248 ns/day, 19.236 hours/ns, 14.440 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.6 | 68.6 | 68.6 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083061 | 0.083061 | 0.083061 | 0.0 | 0.12 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.5469 | 0.5469 | 0.5469 | 0.0 | 0.79 Other | | 0.0215 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5857 ave 5857 max 5857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536724 ave 536724 max 536724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536724 Ave neighs/atom = 134.181 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.552683848694, Press = -1.36799891906169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17465.621 -17465.621 -17618.488 -17618.488 295.73182 295.73182 43092.604 43092.604 1437.792 1437.792 63000 -17461.106 -17461.106 -17616.226 -17616.226 300.09141 300.09141 43106.218 43106.218 1227.7822 1227.7822 Loop time of 71.4874 on 1 procs for 1000 steps with 4000 atoms Performance: 1.209 ns/day, 19.858 hours/ns, 13.988 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.959 | 70.959 | 70.959 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10241 | 0.10241 | 0.10241 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38567 | 0.38567 | 0.38567 | 0.0 | 0.54 Other | | 0.04052 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536632 ave 536632 max 536632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536632 Ave neighs/atom = 134.158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.544360207749, Press = -1.51915728025385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17461.106 -17461.106 -17616.226 -17616.226 300.09141 300.09141 43106.218 43106.218 1227.7822 1227.7822 64000 -17467.169 -17467.169 -17616.567 -17616.567 289.02169 289.02169 43096.111 43096.111 1389.199 1389.199 Loop time of 70.245 on 1 procs for 1000 steps with 4000 atoms Performance: 1.230 ns/day, 19.513 hours/ns, 14.236 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.626 | 69.626 | 69.626 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10229 | 0.10229 | 0.10229 | 0.0 | 0.15 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.47587 | 0.47587 | 0.47587 | 0.0 | 0.68 Other | | 0.04129 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5860 ave 5860 max 5860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536680 ave 536680 max 536680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536680 Ave neighs/atom = 134.17 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.558604287672, Press = -1.60928119095607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17467.169 -17467.169 -17616.567 -17616.567 289.02169 289.02169 43096.111 43096.111 1389.199 1389.199 65000 -17465.413 -17465.413 -17617.939 -17617.939 295.07207 295.07207 43118.075 43118.075 402.64819 402.64819 Loop time of 71.2605 on 1 procs for 1000 steps with 4000 atoms Performance: 1.212 ns/day, 19.795 hours/ns, 14.033 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.512 | 70.512 | 70.512 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092353 | 0.092353 | 0.092353 | 0.0 | 0.13 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.57511 | 0.57511 | 0.57511 | 0.0 | 0.81 Other | | 0.08092 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536738 ave 536738 max 536738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536738 Ave neighs/atom = 134.185 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.571643325852, Press = -2.0214686969141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17465.413 -17465.413 -17617.939 -17617.939 295.07207 295.07207 43118.075 43118.075 402.64819 402.64819 66000 -17472.254 -17472.254 -17620.284 -17620.284 286.373 286.373 43114.781 43114.781 207.90711 207.90711 Loop time of 69.9094 on 1 procs for 1000 steps with 4000 atoms Performance: 1.236 ns/day, 19.419 hours/ns, 14.304 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.206 | 69.206 | 69.206 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18264 | 0.18264 | 0.18264 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43976 | 0.43976 | 0.43976 | 0.0 | 0.63 Other | | 0.0813 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5866 ave 5866 max 5866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536732 ave 536732 max 536732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536732 Ave neighs/atom = 134.183 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.542344454243, Press = -1.65644053394965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17472.254 -17472.254 -17620.284 -17620.284 286.373 286.373 43114.781 43114.781 207.90711 207.90711 67000 -17468.432 -17468.432 -17618.701 -17618.701 290.70534 290.70534 43139.966 43139.966 -584.3692 -584.3692 Loop time of 69.6106 on 1 procs for 1000 steps with 4000 atoms Performance: 1.241 ns/day, 19.336 hours/ns, 14.366 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.018 | 69.018 | 69.018 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082389 | 0.082389 | 0.082389 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40915 | 0.40915 | 0.40915 | 0.0 | 0.59 Other | | 0.1011 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5853 ave 5853 max 5853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536602 ave 536602 max 536602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536602 Ave neighs/atom = 134.15 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.54024311045, Press = -1.14716396925839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17468.432 -17468.432 -17618.701 -17618.701 290.70534 290.70534 43139.966 43139.966 -584.3692 -584.3692 68000 -17469.409 -17469.409 -17620.897 -17620.897 293.06202 293.06202 43142.409 43142.409 -968.5545 -968.5545 Loop time of 70.8908 on 1 procs for 1000 steps with 4000 atoms Performance: 1.219 ns/day, 19.692 hours/ns, 14.106 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.282 | 70.282 | 70.282 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12196 | 0.12196 | 0.12196 | 0.0 | 0.17 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.36378 | 0.36378 | 0.36378 | 0.0 | 0.51 Other | | 0.1235 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536642 ave 536642 max 536642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536642 Ave neighs/atom = 134.161 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.529316305113, Press = -1.06630857120056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17469.409 -17469.409 -17620.897 -17620.897 293.06202 293.06202 43142.409 43142.409 -968.5545 -968.5545 69000 -17464.323 -17464.323 -17613.78 -17613.78 289.13626 289.13626 43170.307 43170.307 -1286.4494 -1286.4494 Loop time of 70.4234 on 1 procs for 1000 steps with 4000 atoms Performance: 1.227 ns/day, 19.562 hours/ns, 14.200 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.846 | 69.846 | 69.846 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082696 | 0.082696 | 0.082696 | 0.0 | 0.12 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.45362 | 0.45362 | 0.45362 | 0.0 | 0.64 Other | | 0.04151 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536634 ave 536634 max 536634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536634 Ave neighs/atom = 134.159 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.54728530578, Press = -0.980580202097713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17464.323 -17464.323 -17613.78 -17613.78 289.13626 289.13626 43170.307 43170.307 -1286.4494 -1286.4494 70000 -17468.673 -17468.673 -17618.561 -17618.561 289.96751 289.96751 43211.567 43211.567 -3581.103 -3581.103 Loop time of 68.1574 on 1 procs for 1000 steps with 4000 atoms Performance: 1.268 ns/day, 18.933 hours/ns, 14.672 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.648 | 67.648 | 67.648 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081815 | 0.081815 | 0.081815 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36613 | 0.36613 | 0.36613 | 0.0 | 0.54 Other | | 0.06094 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5857 ave 5857 max 5857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536606 ave 536606 max 536606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536606 Ave neighs/atom = 134.151 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.567054703242, Press = -0.541401646208339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17468.673 -17468.673 -17618.561 -17618.561 289.96751 289.96751 43211.567 43211.567 -3581.103 -3581.103 71000 -17469.821 -17469.821 -17617.801 -17617.801 286.27615 286.27615 43169.864 43169.864 -1773.3425 -1773.3425 Loop time of 69.6184 on 1 procs for 1000 steps with 4000 atoms Performance: 1.241 ns/day, 19.338 hours/ns, 14.364 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.158 | 69.158 | 69.158 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1119 | 0.1119 | 0.1119 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32633 | 0.32633 | 0.32633 | 0.0 | 0.47 Other | | 0.02165 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536578 ave 536578 max 536578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536578 Ave neighs/atom = 134.144 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.570855371932, Press = -0.20982565089547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17469.821 -17469.821 -17617.801 -17617.801 286.27615 286.27615 43169.864 43169.864 -1773.3425 -1773.3425 72000 -17470.175 -17470.175 -17621.671 -17621.671 293.07953 293.07953 43144.018 43144.018 -1061.1639 -1061.1639 Loop time of 71.7318 on 1 procs for 1000 steps with 4000 atoms Performance: 1.204 ns/day, 19.925 hours/ns, 13.941 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.297 | 71.297 | 71.297 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073855 | 0.073855 | 0.073855 | 0.0 | 0.10 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.32 | 0.32 | 0.32 | 0.0 | 0.45 Other | | 0.04086 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5853 ave 5853 max 5853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536644 ave 536644 max 536644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536644 Ave neighs/atom = 134.161 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.54793550051, Press = -0.220514707089144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17470.175 -17470.175 -17621.671 -17621.671 293.07953 293.07953 43144.018 43144.018 -1061.1639 -1061.1639 73000 -17464.313 -17464.313 -17616.294 -17616.294 294.01834 294.01834 43149.11 43149.11 -600.96801 -600.96801 Loop time of 73.1198 on 1 procs for 1000 steps with 4000 atoms Performance: 1.182 ns/day, 20.311 hours/ns, 13.676 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.516 | 72.516 | 72.516 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085705 | 0.085705 | 0.085705 | 0.0 | 0.12 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.45562 | 0.45562 | 0.45562 | 0.0 | 0.62 Other | | 0.0623 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536608 ave 536608 max 536608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536608 Ave neighs/atom = 134.152 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.52795356058, Press = -0.262614416668093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17464.313 -17464.313 -17616.294 -17616.294 294.01834 294.01834 43149.11 43149.11 -600.96801 -600.96801 74000 -17472.274 -17472.274 -17622.804 -17622.804 291.21108 291.21108 43121.553 43121.553 -303.23476 -303.23476 Loop time of 70.7727 on 1 procs for 1000 steps with 4000 atoms Performance: 1.221 ns/day, 19.659 hours/ns, 14.130 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.139 | 70.139 | 70.139 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062642 | 0.062642 | 0.062642 | 0.0 | 0.09 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.48953 | 0.48953 | 0.48953 | 0.0 | 0.69 Other | | 0.08137 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536634 ave 536634 max 536634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536634 Ave neighs/atom = 134.159 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.5018539265, Press = 0.0173834004098137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17472.274 -17472.274 -17622.804 -17622.804 291.21108 291.21108 43121.553 43121.553 -303.23476 -303.23476 75000 -17465.971 -17465.971 -17616.857 -17616.857 291.9001 291.9001 43118.643 43118.643 462.54967 462.54967 Loop time of 72.5659 on 1 procs for 1000 steps with 4000 atoms Performance: 1.191 ns/day, 20.157 hours/ns, 13.781 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.062 | 72.062 | 72.062 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063529 | 0.063529 | 0.063529 | 0.0 | 0.09 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3984 | 0.3984 | 0.3984 | 0.0 | 0.55 Other | | 0.04231 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536632 ave 536632 max 536632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536632 Ave neighs/atom = 134.158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.48143503074, Press = 0.326590604652712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17465.971 -17465.971 -17616.857 -17616.857 291.9001 291.9001 43118.643 43118.643 462.54967 462.54967 76000 -17471.519 -17471.519 -17622.197 -17622.197 291.49641 291.49641 43091.809 43091.809 955.96892 955.96892 Loop time of 72.2961 on 1 procs for 1000 steps with 4000 atoms Performance: 1.195 ns/day, 20.082 hours/ns, 13.832 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.8 | 71.8 | 71.8 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062484 | 0.062484 | 0.062484 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39106 | 0.39106 | 0.39106 | 0.0 | 0.54 Other | | 0.04256 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5858 ave 5858 max 5858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536778 ave 536778 max 536778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536778 Ave neighs/atom = 134.195 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.452988688863, Press = 0.292564202407808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17471.519 -17471.519 -17622.197 -17622.197 291.49641 291.49641 43091.809 43091.809 955.96892 955.96892 77000 -17469.006 -17469.006 -17619.479 -17619.479 291.09886 291.09886 43100.063 43100.063 976.65154 976.65154 Loop time of 71.8026 on 1 procs for 1000 steps with 4000 atoms Performance: 1.203 ns/day, 19.945 hours/ns, 13.927 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.273 | 71.273 | 71.273 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062844 | 0.062844 | 0.062844 | 0.0 | 0.09 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.43158 | 0.43158 | 0.43158 | 0.0 | 0.60 Other | | 0.03522 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536728 ave 536728 max 536728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536728 Ave neighs/atom = 134.182 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.447065087563, Press = -0.193167512756342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17469.006 -17469.006 -17619.479 -17619.479 291.09886 291.09886 43100.063 43100.063 976.65154 976.65154 78000 -17466.06 -17466.06 -17617.943 -17617.943 293.82934 293.82934 43115.215 43115.215 553.39754 553.39754 Loop time of 71.7754 on 1 procs for 1000 steps with 4000 atoms Performance: 1.204 ns/day, 19.938 hours/ns, 13.932 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.173 | 71.173 | 71.173 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052854 | 0.052854 | 0.052854 | 0.0 | 0.07 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.48726 | 0.48726 | 0.48726 | 0.0 | 0.68 Other | | 0.06227 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536746 ave 536746 max 536746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536746 Ave neighs/atom = 134.186 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.419688939567, Press = -0.382775111624116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17466.06 -17466.06 -17617.943 -17617.943 293.82934 293.82934 43115.215 43115.215 553.39754 553.39754 79000 -17471.586 -17471.586 -17619.257 -17619.257 285.68098 285.68098 43090.923 43090.923 1280.141 1280.141 Loop time of 70.0917 on 1 procs for 1000 steps with 4000 atoms Performance: 1.233 ns/day, 19.470 hours/ns, 14.267 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.767 | 69.767 | 69.767 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042665 | 0.042665 | 0.042665 | 0.0 | 0.06 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25075 | 0.25075 | 0.25075 | 0.0 | 0.36 Other | | 0.03102 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536674 ave 536674 max 536674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536674 Ave neighs/atom = 134.168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.402780018929, Press = -0.260972775236836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -17471.586 -17471.586 -17619.257 -17619.257 285.68098 285.68098 43090.923 43090.923 1280.141 1280.141 80000 -17464.476 -17464.476 -17618.66 -17618.66 298.28 298.28 43090.719 43090.719 1547.0817 1547.0817 Loop time of 67.9637 on 1 procs for 1000 steps with 4000 atoms Performance: 1.271 ns/day, 18.879 hours/ns, 14.714 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.305 | 67.305 | 67.305 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10173 | 0.10173 | 0.10173 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43646 | 0.43646 | 0.43646 | 0.0 | 0.64 Other | | 0.1203 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536692 ave 536692 max 536692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536692 Ave neighs/atom = 134.173 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.395904080385, Press = -0.234366206852858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -17464.476 -17464.476 -17618.66 -17618.66 298.28 298.28 43090.719 43090.719 1547.0817 1547.0817 81000 -17467.645 -17467.645 -17620.445 -17620.445 295.6011 295.6011 43061.724 43061.724 2452.2499 2452.2499 Loop time of 66.8123 on 1 procs for 1000 steps with 4000 atoms Performance: 1.293 ns/day, 18.559 hours/ns, 14.967 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.383 | 66.383 | 66.383 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082283 | 0.082283 | 0.082283 | 0.0 | 0.12 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30657 | 0.30657 | 0.30657 | 0.0 | 0.46 Other | | 0.04062 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5850 ave 5850 max 5850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536690 ave 536690 max 536690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536690 Ave neighs/atom = 134.173 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.414201999635, Press = -0.499408198919253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -17467.645 -17467.645 -17620.445 -17620.445 295.6011 295.6011 43061.724 43061.724 2452.2499 2452.2499 82000 -17466.499 -17466.499 -17617.59 -17617.59 292.29632 292.29632 43065.912 43065.912 2667.282 2667.282 Loop time of 68.755 on 1 procs for 1000 steps with 4000 atoms Performance: 1.257 ns/day, 19.099 hours/ns, 14.544 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.304 | 68.304 | 68.304 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082324 | 0.082324 | 0.082324 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32689 | 0.32689 | 0.32689 | 0.0 | 0.48 Other | | 0.0413 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536744 ave 536744 max 536744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536744 Ave neighs/atom = 134.186 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.413919688044, Press = -0.824601223082335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -17466.499 -17466.499 -17617.59 -17617.59 292.29632 292.29632 43065.912 43065.912 2667.282 2667.282 83000 -17463.032 -17463.032 -17615.199 -17615.199 294.37865 294.37865 43096.273 43096.273 1656.5068 1656.5068 Loop time of 67.18 on 1 procs for 1000 steps with 4000 atoms Performance: 1.286 ns/day, 18.661 hours/ns, 14.885 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.684 | 66.684 | 66.684 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15166 | 0.15166 | 0.15166 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28391 | 0.28391 | 0.28391 | 0.0 | 0.42 Other | | 0.06044 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536726 ave 536726 max 536726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536726 Ave neighs/atom = 134.181 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.413802160108, Press = -0.876779451270459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -17463.032 -17463.032 -17615.199 -17615.199 294.37865 294.37865 43096.273 43096.273 1656.5068 1656.5068 84000 -17468.506 -17468.506 -17621.604 -17621.604 296.17905 296.17905 43101.505 43101.505 719.25703 719.25703 Loop time of 63.1408 on 1 procs for 1000 steps with 4000 atoms Performance: 1.368 ns/day, 17.539 hours/ns, 15.838 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.612 | 62.612 | 62.612 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10162 | 0.10162 | 0.10162 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38712 | 0.38712 | 0.38712 | 0.0 | 0.61 Other | | 0.04048 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536722 ave 536722 max 536722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536722 Ave neighs/atom = 134.18 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.408200007758, Press = -0.849690004868592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -17468.506 -17468.506 -17621.604 -17621.604 296.17905 296.17905 43101.505 43101.505 719.25703 719.25703 85000 -17468.856 -17468.856 -17619.576 -17619.576 291.5775 291.5775 43109.208 43109.208 539.13875 539.13875 Loop time of 62.7843 on 1 procs for 1000 steps with 4000 atoms Performance: 1.376 ns/day, 17.440 hours/ns, 15.928 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.229 | 62.229 | 62.229 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1115 | 0.1115 | 0.1115 | 0.0 | 0.18 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.36239 | 0.36239 | 0.36239 | 0.0 | 0.58 Other | | 0.08098 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536698 ave 536698 max 536698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536698 Ave neighs/atom = 134.174 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.40900302531, Press = -0.951030272806942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -17468.856 -17468.856 -17619.576 -17619.576 291.5775 291.5775 43109.208 43109.208 539.13875 539.13875 86000 -17465.575 -17465.575 -17617.933 -17617.933 294.74655 294.74655 43131.693 43131.693 -118.14099 -118.14099 Loop time of 64.1496 on 1 procs for 1000 steps with 4000 atoms Performance: 1.347 ns/day, 17.819 hours/ns, 15.589 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.722 | 63.722 | 63.722 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10196 | 0.10196 | 0.10196 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30535 | 0.30535 | 0.30535 | 0.0 | 0.48 Other | | 0.02069 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536702 ave 536702 max 536702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536702 Ave neighs/atom = 134.175 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.405087417458, Press = -0.993542743083378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -17465.575 -17465.575 -17617.933 -17617.933 294.74655 294.74655 43131.693 43131.693 -118.14099 -118.14099 87000 -17468.605 -17468.605 -17617.276 -17617.276 287.61361 287.61361 43130.424 43130.424 -70.459175 -70.459175 Loop time of 64.5195 on 1 procs for 1000 steps with 4000 atoms Performance: 1.339 ns/day, 17.922 hours/ns, 15.499 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.942 | 63.942 | 63.942 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10945 | 0.10945 | 0.10945 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38742 | 0.38742 | 0.38742 | 0.0 | 0.60 Other | | 0.08101 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536658 ave 536658 max 536658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536658 Ave neighs/atom = 134.165 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.40123472337, Press = -1.00612056461669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -17468.605 -17468.605 -17617.276 -17617.276 287.61361 287.61361 43130.424 43130.424 -70.459175 -70.459175 88000 -17463.191 -17463.191 -17618.025 -17618.025 299.536 299.536 43176.02 43176.02 -1850.5521 -1850.5521 Loop time of 62.8707 on 1 procs for 1000 steps with 4000 atoms Performance: 1.374 ns/day, 17.464 hours/ns, 15.906 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.435 | 62.435 | 62.435 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082071 | 0.082071 | 0.082071 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24345 | 0.24345 | 0.24345 | 0.0 | 0.39 Other | | 0.1105 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536636 ave 536636 max 536636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536636 Ave neighs/atom = 134.159 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.408038152046, Press = -1.76133541194181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -17463.191 -17463.191 -17618.025 -17618.025 299.536 299.536 43176.02 43176.02 -1850.5521 -1850.5521 89000 -17464.513 -17464.513 -17616.688 -17616.688 294.39218 294.39218 43176.042 43176.042 -1817.476 -1817.476 Loop time of 58.5344 on 1 procs for 1000 steps with 4000 atoms Performance: 1.476 ns/day, 16.260 hours/ns, 17.084 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.047 | 58.047 | 58.047 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10138 | 0.10138 | 0.10138 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34482 | 0.34482 | 0.34482 | 0.0 | 0.59 Other | | 0.04118 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5853 ave 5853 max 5853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536520 ave 536520 max 536520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536520 Ave neighs/atom = 134.13 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.423205923762, Press = -0.995079925847639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -17464.513 -17464.513 -17616.688 -17616.688 294.39218 294.39218 43176.042 43176.042 -1817.476 -1817.476 90000 -17469.463 -17469.463 -17619.224 -17619.224 289.72431 289.72431 43158.154 43158.154 -1386.0295 -1386.0295 Loop time of 54.2098 on 1 procs for 1000 steps with 4000 atoms Performance: 1.594 ns/day, 15.058 hours/ns, 18.447 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.747 | 53.747 | 53.747 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060717 | 0.060717 | 0.060717 | 0.0 | 0.11 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.36186 | 0.36186 | 0.36186 | 0.0 | 0.67 Other | | 0.03997 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536660 ave 536660 max 536660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536660 Ave neighs/atom = 134.165 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.423963078492, Press = -0.644341695071954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -17469.463 -17469.463 -17619.224 -17619.224 289.72431 289.72431 43158.154 43158.154 -1386.0295 -1386.0295 91000 -17464.973 -17464.973 -17616.688 -17616.688 293.50227 293.50227 43170.983 43170.983 -1585.4978 -1585.4978 Loop time of 53.4048 on 1 procs for 1000 steps with 4000 atoms Performance: 1.618 ns/day, 14.835 hours/ns, 18.725 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.022 | 53.022 | 53.022 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10059 | 0.10059 | 0.10059 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26263 | 0.26263 | 0.26263 | 0.0 | 0.49 Other | | 0.01991 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536588 ave 536588 max 536588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536588 Ave neighs/atom = 134.147 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.414368471058, Press = -0.711469427768717 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -17464.973 -17464.973 -17616.688 -17616.688 293.50227 293.50227 43170.983 43170.983 -1585.4978 -1585.4978 92000 -17469.416 -17469.416 -17615.615 -17615.615 282.83151 282.83151 43161.348 43161.348 -1217.2935 -1217.2935 Loop time of 54.5091 on 1 procs for 1000 steps with 4000 atoms Performance: 1.585 ns/day, 15.141 hours/ns, 18.346 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.06 | 54.06 | 54.06 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.127 | 0.127 | 0.127 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30235 | 0.30235 | 0.30235 | 0.0 | 0.55 Other | | 0.02 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536590 ave 536590 max 536590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536590 Ave neighs/atom = 134.148 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.389301871348, Press = -0.496685779551946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -17469.416 -17469.416 -17615.615 -17615.615 282.83151 282.83151 43161.348 43161.348 -1217.2935 -1217.2935 93000 -17464.309 -17464.309 -17617.104 -17617.104 295.59285 295.59285 43158.288 43158.288 -1084.6853 -1084.6853 Loop time of 53.5933 on 1 procs for 1000 steps with 4000 atoms Performance: 1.612 ns/day, 14.887 hours/ns, 18.659 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.042 | 53.042 | 53.042 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11015 | 0.11015 | 0.11015 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38131 | 0.38131 | 0.38131 | 0.0 | 0.71 Other | | 0.05995 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536614 ave 536614 max 536614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536614 Ave neighs/atom = 134.154 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.383111121674, Press = -0.459149996514251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -17464.309 -17464.309 -17617.104 -17617.104 295.59285 295.59285 43158.288 43158.288 -1084.6853 -1084.6853 94000 -17470.949 -17470.949 -17620.093 -17620.093 288.53064 288.53064 43113.914 43113.914 253.51072 253.51072 Loop time of 51.463 on 1 procs for 1000 steps with 4000 atoms Performance: 1.679 ns/day, 14.295 hours/ns, 19.431 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.055 | 51.055 | 51.055 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040174 | 0.040174 | 0.040174 | 0.0 | 0.08 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34771 | 0.34771 | 0.34771 | 0.0 | 0.68 Other | | 0.02027 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536628 ave 536628 max 536628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536628 Ave neighs/atom = 134.157 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.378600074345, Press = -0.422115532392642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -17470.949 -17470.949 -17620.093 -17620.093 288.53064 288.53064 43113.914 43113.914 253.51072 253.51072 95000 -17465.723 -17465.723 -17618.659 -17618.659 295.86355 295.86355 43130.515 43130.515 -155.0692 -155.0692 Loop time of 54.9243 on 1 procs for 1000 steps with 4000 atoms Performance: 1.573 ns/day, 15.257 hours/ns, 18.207 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.476 | 54.476 | 54.476 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08068 | 0.08068 | 0.08068 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32747 | 0.32747 | 0.32747 | 0.0 | 0.60 Other | | 0.04005 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536666 ave 536666 max 536666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536666 Ave neighs/atom = 134.167 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.356292565331, Press = -0.565975953282523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -17465.723 -17465.723 -17618.659 -17618.659 295.86355 295.86355 43130.515 43130.515 -155.0692 -155.0692 96000 -17472.908 -17472.908 -17620.983 -17620.983 286.45979 286.45979 43124.786 43124.786 -359.03107 -359.03107 Loop time of 49.8325 on 1 procs for 1000 steps with 4000 atoms Performance: 1.734 ns/day, 13.842 hours/ns, 20.067 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.482 | 49.482 | 49.482 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061078 | 0.061078 | 0.061078 | 0.0 | 0.12 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.23937 | 0.23937 | 0.23937 | 0.0 | 0.48 Other | | 0.05038 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536654 ave 536654 max 536654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536654 Ave neighs/atom = 134.163 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.345026006991, Press = -0.555371137965849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -17472.908 -17472.908 -17620.983 -17620.983 286.45979 286.45979 43124.786 43124.786 -359.03107 -359.03107 97000 -17465.244 -17465.244 -17619.157 -17619.157 297.75514 297.75514 43141.792 43141.792 -713.13262 -713.13262 Loop time of 49.4016 on 1 procs for 1000 steps with 4000 atoms Performance: 1.749 ns/day, 13.723 hours/ns, 20.242 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.067 | 49.067 | 49.067 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093416 | 0.093416 | 0.093416 | 0.0 | 0.19 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.2215 | 0.2215 | 0.2215 | 0.0 | 0.45 Other | | 0.02006 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5859 ave 5859 max 5859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536678 ave 536678 max 536678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536678 Ave neighs/atom = 134.169 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.328164993828, Press = -0.474318431108128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -17465.244 -17465.244 -17619.157 -17619.157 297.75514 297.75514 43141.792 43141.792 -713.13262 -713.13262 98000 -17467.081 -17467.081 -17616.598 -17616.598 289.25057 289.25057 43145.289 43145.289 -580.17339 -580.17339 Loop time of 48.1882 on 1 procs for 1000 steps with 4000 atoms Performance: 1.793 ns/day, 13.386 hours/ns, 20.752 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.762 | 47.762 | 47.762 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060728 | 0.060728 | 0.060728 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32544 | 0.32544 | 0.32544 | 0.0 | 0.68 Other | | 0.04004 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536664 ave 536664 max 536664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536664 Ave neighs/atom = 134.166 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.31946653852, Press = -0.278617363396046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -17467.081 -17467.081 -17616.598 -17616.598 289.25057 289.25057 43145.289 43145.289 -580.17339 -580.17339 99000 -17467.856 -17467.856 -17620.13 -17620.13 294.58312 294.58312 43157.942 43157.942 -1452.8444 -1452.8444 Loop time of 49.472 on 1 procs for 1000 steps with 4000 atoms Performance: 1.746 ns/day, 13.742 hours/ns, 20.213 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.047 | 49.047 | 49.047 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060786 | 0.060786 | 0.060786 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32368 | 0.32368 | 0.32368 | 0.0 | 0.65 Other | | 0.04004 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536674 ave 536674 max 536674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536674 Ave neighs/atom = 134.168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 43127.0686515281 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0