# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.5199998259544394*${_u_distance} variable latticeconst_converted equal 3.5199998259544394*1 lattice fcc ${latticeconst_converted} lattice fcc 3.51999982595444 Lattice spacing in x,y,z = 3.52 3.52 3.52 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000458956 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Ni__MO_580571659842_000 pair_coeff * * Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43614.201530518 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.201530518/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.201530518/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.201530518/(1*1*${_u_distance}) variable V0_metal equal 43614.201530518/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43614.201530518*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43614.201530518 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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 -17648.467 -17648.467 -17800 -17800 293.15 293.15 43614.202 43614.202 3711.2002 3711.2002 1000 -17484.143 -17484.143 -17637.406 -17637.406 296.49734 296.49734 44145.46 44145.46 2615.0812 2615.0812 Loop time of 22.1996 on 1 procs for 1000 steps with 4000 atoms Performance: 3.892 ns/day, 6.167 hours/ns, 45.046 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.743 | 21.743 | 21.743 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079657 | 0.079657 | 0.079657 | 0.0 | 0.36 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.31755 | 0.31755 | 0.31755 | 0.0 | 1.43 Other | | 0.05978 | | | 0.27 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17484.143 -17484.143 -17637.406 -17637.406 296.49734 296.49734 44145.46 44145.46 2615.0812 2615.0812 2000 -17497.132 -17497.132 -17649.213 -17649.213 294.21102 294.21102 44164.846 44164.846 354.65612 354.65612 Loop time of 25.0869 on 1 procs for 1000 steps with 4000 atoms Performance: 3.444 ns/day, 6.969 hours/ns, 39.861 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.33 | 24.33 | 24.33 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13976 | 0.13976 | 0.13976 | 0.0 | 0.56 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.53787 | 0.53787 | 0.53787 | 0.0 | 2.14 Other | | 0.07934 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532334 ave 532334 max 532334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532334 Ave neighs/atom = 133.083 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17497.132 -17497.132 -17649.213 -17649.213 294.21102 294.21102 44164.846 44164.846 354.65612 354.65612 3000 -17489.631 -17489.631 -17645.108 -17645.108 300.78028 300.78028 44175.782 44175.782 538.52626 538.52626 Loop time of 25.063 on 1 procs for 1000 steps with 4000 atoms Performance: 3.447 ns/day, 6.962 hours/ns, 39.899 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.562 | 24.562 | 24.562 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080003 | 0.080003 | 0.080003 | 0.0 | 0.32 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.36053 | 0.36053 | 0.36053 | 0.0 | 1.44 Other | | 0.06032 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533094 ave 533094 max 533094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533094 Ave neighs/atom = 133.274 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17489.631 -17489.631 -17645.108 -17645.108 300.78028 300.78028 44175.782 44175.782 538.52626 538.52626 4000 -17494.475 -17494.475 -17645.47 -17645.47 292.11011 292.11011 44193.87 44193.87 -336.80336 -336.80336 Loop time of 23.9023 on 1 procs for 1000 steps with 4000 atoms Performance: 3.615 ns/day, 6.640 hours/ns, 41.837 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.318 | 23.318 | 23.318 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079303 | 0.079303 | 0.079303 | 0.0 | 0.33 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.48515 | 0.48515 | 0.48515 | 0.0 | 2.03 Other | | 0.01976 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532942 ave 532942 max 532942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532942 Ave neighs/atom = 133.236 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17494.475 -17494.475 -17645.47 -17645.47 292.11011 292.11011 44193.87 44193.87 -336.80336 -336.80336 5000 -17493.985 -17493.985 -17644.593 -17644.593 291.36179 291.36179 44195.194 44195.194 -323.12074 -323.12074 Loop time of 25.3089 on 1 procs for 1000 steps with 4000 atoms Performance: 3.414 ns/day, 7.030 hours/ns, 39.512 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.707 | 24.707 | 24.707 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11594 | 0.11594 | 0.11594 | 0.0 | 0.46 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44643 | 0.44643 | 0.44643 | 0.0 | 1.76 Other | | 0.03985 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532712 ave 532712 max 532712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532712 Ave neighs/atom = 133.178 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.824308482926, Press = 150.111654095811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17493.985 -17493.985 -17644.593 -17644.593 291.36179 291.36179 44195.194 44195.194 -323.12074 -323.12074 6000 -17491.533 -17491.533 -17644.302 -17644.302 295.54165 295.54165 44218.662 44218.662 -1183.3059 -1183.3059 Loop time of 23.7265 on 1 procs for 1000 steps with 4000 atoms Performance: 3.641 ns/day, 6.591 hours/ns, 42.147 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.232 | 23.232 | 23.232 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04201 | 0.04201 | 0.04201 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41245 | 0.41245 | 0.41245 | 0.0 | 1.74 Other | | 0.03991 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532662 ave 532662 max 532662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532662 Ave neighs/atom = 133.166 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.474096567652, Press = 3.77199442769512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17491.533 -17491.533 -17644.302 -17644.302 295.54165 295.54165 44218.662 44218.662 -1183.3059 -1183.3059 7000 -17496.02 -17496.02 -17647.55 -17647.55 293.14498 293.14498 44235.65 44235.65 -2290.1754 -2290.1754 Loop time of 23.7213 on 1 procs for 1000 steps with 4000 atoms Performance: 3.642 ns/day, 6.589 hours/ns, 42.156 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.028 | 23.028 | 23.028 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079405 | 0.079405 | 0.079405 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.55438 | 0.55438 | 0.55438 | 0.0 | 2.34 Other | | 0.05999 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532372 ave 532372 max 532372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532372 Ave neighs/atom = 133.093 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.074137011893, Press = -0.329115199855624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17496.02 -17496.02 -17647.55 -17647.55 293.14498 293.14498 44235.65 44235.65 -2290.1754 -2290.1754 8000 -17493.151 -17493.151 -17642.262 -17642.262 288.46663 288.46663 44255.998 44255.998 -2466.0008 -2466.0008 Loop time of 23.6334 on 1 procs for 1000 steps with 4000 atoms Performance: 3.656 ns/day, 6.565 hours/ns, 42.313 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.004 | 23.004 | 23.004 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11574 | 0.11574 | 0.11574 | 0.0 | 0.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47382 | 0.47382 | 0.47382 | 0.0 | 2.00 Other | | 0.03992 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532702 ave 532702 max 532702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532702 Ave neighs/atom = 133.175 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.939402458427, Press = -0.505153608730691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17493.151 -17493.151 -17642.262 -17642.262 288.46663 288.46663 44255.998 44255.998 -2466.0008 -2466.0008 9000 -17493.706 -17493.706 -17644.151 -17644.151 291.04561 291.04561 44235.645 44235.645 -1870.5028 -1870.5028 Loop time of 22.3318 on 1 procs for 1000 steps with 4000 atoms Performance: 3.869 ns/day, 6.203 hours/ns, 44.779 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.828 | 21.828 | 21.828 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099691 | 0.099691 | 0.099691 | 0.0 | 0.45 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.36468 | 0.36468 | 0.36468 | 0.0 | 1.63 Other | | 0.0399 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532274 ave 532274 max 532274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532274 Ave neighs/atom = 133.069 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.430027455205, Press = 2.08162238240155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17493.706 -17493.706 -17644.151 -17644.151 291.04561 291.04561 44235.645 44235.645 -1870.5028 -1870.5028 10000 -17492.354 -17492.354 -17645.308 -17645.308 295.89967 295.89967 44230.228 44230.228 -1768.0093 -1768.0093 Loop time of 23.6524 on 1 procs for 1000 steps with 4000 atoms Performance: 3.653 ns/day, 6.570 hours/ns, 42.279 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.102 | 23.102 | 23.102 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10316 | 0.10316 | 0.10316 | 0.0 | 0.44 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.4063 | 0.4063 | 0.4063 | 0.0 | 1.72 Other | | 0.04056 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532352 ave 532352 max 532352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532352 Ave neighs/atom = 133.088 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.510638631932, Press = 1.15489096471481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17492.354 -17492.354 -17645.308 -17645.308 295.89967 295.89967 44230.228 44230.228 -1768.0093 -1768.0093 11000 -17493.093 -17493.093 -17645.399 -17645.399 294.64663 294.64663 44209.347 44209.347 -923.91161 -923.91161 Loop time of 24.0644 on 1 procs for 1000 steps with 4000 atoms Performance: 3.590 ns/day, 6.685 hours/ns, 41.555 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.498 | 23.498 | 23.498 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1138 | 0.1138 | 0.1138 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41201 | 0.41201 | 0.41201 | 0.0 | 1.71 Other | | 0.04033 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532668 ave 532668 max 532668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532668 Ave neighs/atom = 133.167 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.68943794977, Press = -0.913382317022794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17493.093 -17493.093 -17645.399 -17645.399 294.64663 294.64663 44209.347 44209.347 -923.91161 -923.91161 12000 -17490.628 -17490.628 -17643.487 -17643.487 295.71769 295.71769 44202.831 44202.831 -390.84134 -390.84134 Loop time of 22.7103 on 1 procs for 1000 steps with 4000 atoms Performance: 3.804 ns/day, 6.308 hours/ns, 44.033 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.188 | 22.188 | 22.188 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11942 | 0.11942 | 0.11942 | 0.0 | 0.53 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34248 | 0.34248 | 0.34248 | 0.0 | 1.51 Other | | 0.05986 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532804 ave 532804 max 532804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532804 Ave neighs/atom = 133.201 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.599220559482, Press = -0.279114218918211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17490.628 -17490.628 -17643.487 -17643.487 295.71769 295.71769 44202.831 44202.831 -390.84134 -390.84134 13000 -17496.048 -17496.048 -17646.574 -17646.574 291.20262 291.20262 44176.895 44176.895 135.89041 135.89041 Loop time of 23.2439 on 1 procs for 1000 steps with 4000 atoms Performance: 3.717 ns/day, 6.457 hours/ns, 43.022 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.651 | 22.651 | 22.651 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11969 | 0.11969 | 0.11969 | 0.0 | 0.51 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.45305 | 0.45305 | 0.45305 | 0.0 | 1.95 Other | | 0.02004 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532632 ave 532632 max 532632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532632 Ave neighs/atom = 133.158 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.750819361298, Press = -3.56452964095254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17496.048 -17496.048 -17646.574 -17646.574 291.20262 291.20262 44176.895 44176.895 135.89041 135.89041 14000 -17491.509 -17491.509 -17643.935 -17643.935 294.87978 294.87978 44166.787 44166.787 997.3591 997.3591 Loop time of 22.8147 on 1 procs for 1000 steps with 4000 atoms Performance: 3.787 ns/day, 6.337 hours/ns, 43.831 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.273 | 22.273 | 22.273 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13926 | 0.13926 | 0.13926 | 0.0 | 0.61 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.36204 | 0.36204 | 0.36204 | 0.0 | 1.59 Other | | 0.04005 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532948 ave 532948 max 532948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532948 Ave neighs/atom = 133.237 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.71643297776, Press = -8.80227091634367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17491.509 -17491.509 -17643.935 -17643.935 294.87978 294.87978 44166.787 44166.787 997.3591 997.3591 15000 -17494.22 -17494.22 -17647.333 -17647.333 296.207 296.207 44162.551 44162.551 724.3949 724.3949 Loop time of 22.8067 on 1 procs for 1000 steps with 4000 atoms Performance: 3.788 ns/day, 6.335 hours/ns, 43.847 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.178 | 22.178 | 22.178 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10963 | 0.10963 | 0.10963 | 0.0 | 0.48 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42942 | 0.42942 | 0.42942 | 0.0 | 1.88 Other | | 0.08999 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532804 ave 532804 max 532804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532804 Ave neighs/atom = 133.201 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.471589735382, Press = -2.7569012221711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17494.22 -17494.22 -17647.333 -17647.333 296.207 296.207 44162.551 44162.551 724.3949 724.3949 16000 -17495.052 -17495.052 -17645.782 -17645.782 291.59841 291.59841 44168.901 44168.901 586.73302 586.73302 Loop time of 23.5123 on 1 procs for 1000 steps with 4000 atoms Performance: 3.675 ns/day, 6.531 hours/ns, 42.531 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.009 | 23.009 | 23.009 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099537 | 0.099537 | 0.099537 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38387 | 0.38387 | 0.38387 | 0.0 | 1.63 Other | | 0.01993 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532914 ave 532914 max 532914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532914 Ave neighs/atom = 133.228 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.411992098071, Press = -2.32675128309329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17495.052 -17495.052 -17645.782 -17645.782 291.59841 291.59841 44168.901 44168.901 586.73302 586.73302 17000 -17490.682 -17490.682 -17644.069 -17644.069 296.73744 296.73744 44189.142 44189.142 104.3869 104.3869 Loop time of 22.5885 on 1 procs for 1000 steps with 4000 atoms Performance: 3.825 ns/day, 6.275 hours/ns, 44.270 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.895 | 21.895 | 21.895 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099401 | 0.099401 | 0.099401 | 0.0 | 0.44 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.53423 | 0.53423 | 0.53423 | 0.0 | 2.37 Other | | 0.0602 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532950 ave 532950 max 532950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532950 Ave neighs/atom = 133.238 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.21573092085, Press = -1.87754903152597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17490.682 -17490.682 -17644.069 -17644.069 296.73744 296.73744 44189.142 44189.142 104.3869 104.3869 18000 -17495.113 -17495.113 -17648.162 -17648.162 296.08451 296.08451 44174.275 44174.275 147.43558 147.43558 Loop time of 21.9675 on 1 procs for 1000 steps with 4000 atoms Performance: 3.933 ns/day, 6.102 hours/ns, 45.522 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.463 | 21.463 | 21.463 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.141 | 0.141 | 0.141 | 0.0 | 0.64 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.32315 | 0.32315 | 0.32315 | 0.0 | 1.47 Other | | 0.04012 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532778 ave 532778 max 532778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532778 Ave neighs/atom = 133.195 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.184696140862, Press = -1.3749860046753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17495.113 -17495.113 -17648.162 -17648.162 296.08451 296.08451 44174.275 44174.275 147.43558 147.43558 19000 -17491.041 -17491.041 -17644.863 -17644.863 297.57753 297.57753 44177.687 44177.687 406.02452 406.02452 Loop time of 21.5691 on 1 procs for 1000 steps with 4000 atoms Performance: 4.006 ns/day, 5.991 hours/ns, 46.363 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.015 | 21.015 | 21.015 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11926 | 0.11926 | 0.11926 | 0.0 | 0.55 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39453 | 0.39453 | 0.39453 | 0.0 | 1.83 Other | | 0.03983 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533026 ave 533026 max 533026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533026 Ave neighs/atom = 133.256 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.154709196931, Press = -1.16485842939021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17491.041 -17491.041 -17644.863 -17644.863 297.57753 297.57753 44177.687 44177.687 406.02452 406.02452 20000 -17496.827 -17496.827 -17646.478 -17646.478 289.51085 289.51085 44169.424 44169.424 505.62667 505.62667 Loop time of 19.1534 on 1 procs for 1000 steps with 4000 atoms Performance: 4.511 ns/day, 5.320 hours/ns, 52.210 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.631 | 18.631 | 18.631 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099276 | 0.099276 | 0.099276 | 0.0 | 0.52 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36299 | 0.36299 | 0.36299 | 0.0 | 1.90 Other | | 0.05987 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532650 ave 532650 max 532650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532650 Ave neighs/atom = 133.162 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.023411999971, Press = -1.72226738542858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17496.827 -17496.827 -17646.478 -17646.478 289.51085 289.51085 44169.424 44169.424 505.62667 505.62667 21000 -17490.648 -17490.648 -17644.334 -17644.334 297.31586 297.31586 44181.578 44181.578 337.29981 337.29981 Loop time of 21.584 on 1 procs for 1000 steps with 4000 atoms Performance: 4.003 ns/day, 5.996 hours/ns, 46.331 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.042 | 21.042 | 21.042 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080092 | 0.080092 | 0.080092 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40178 | 0.40178 | 0.40178 | 0.0 | 1.86 Other | | 0.05992 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533000 ave 533000 max 533000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533000 Ave neighs/atom = 133.25 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.966549704948, Press = -2.00917961642328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17490.648 -17490.648 -17644.334 -17644.334 297.31586 297.31586 44181.578 44181.578 337.29981 337.29981 22000 -17495.853 -17495.853 -17646.259 -17646.259 290.97008 290.97008 44156.255 44156.255 1100.3567 1100.3567 Loop time of 19.4077 on 1 procs for 1000 steps with 4000 atoms Performance: 4.452 ns/day, 5.391 hours/ns, 51.526 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.786 | 18.786 | 18.786 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10876 | 0.10876 | 0.10876 | 0.0 | 0.56 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43284 | 0.43284 | 0.43284 | 0.0 | 2.23 Other | | 0.07978 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532790 ave 532790 max 532790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532790 Ave neighs/atom = 133.197 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.910858745254, Press = -4.93059140053733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17495.853 -17495.853 -17646.259 -17646.259 290.97008 290.97008 44156.255 44156.255 1100.3567 1100.3567 23000 -17491.147 -17491.147 -17641.73 -17641.73 291.31243 291.31243 44170.897 44170.897 953.42382 953.42382 Loop time of 19.6987 on 1 procs for 1000 steps with 4000 atoms Performance: 4.386 ns/day, 5.472 hours/ns, 50.765 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.263 | 19.263 | 19.263 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04914 | 0.04914 | 0.04914 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34622 | 0.34622 | 0.34622 | 0.0 | 1.76 Other | | 0.03998 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533124 ave 533124 max 533124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533124 Ave neighs/atom = 133.281 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.834155676296, Press = -1.2103494472078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17491.147 -17491.147 -17641.73 -17641.73 291.31243 291.31243 44170.897 44170.897 953.42382 953.42382 24000 -17495.999 -17495.999 -17648.315 -17648.315 294.66484 294.66484 44171.252 44171.252 238.08207 238.08207 Loop time of 20.1629 on 1 procs for 1000 steps with 4000 atoms Performance: 4.285 ns/day, 5.601 hours/ns, 49.596 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.703 | 19.703 | 19.703 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058723 | 0.058723 | 0.058723 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34139 | 0.34139 | 0.34139 | 0.0 | 1.69 Other | | 0.05975 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532458 ave 532458 max 532458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532458 Ave neighs/atom = 133.114 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.824565241487, Press = -0.514412563510614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17495.999 -17495.999 -17648.315 -17648.315 294.66484 294.66484 44171.252 44171.252 238.08207 238.08207 25000 -17490.048 -17490.048 -17642.6 -17642.6 295.12117 295.12117 44187.51 44187.51 300.67681 300.67681 Loop time of 19.1902 on 1 procs for 1000 steps with 4000 atoms Performance: 4.502 ns/day, 5.331 hours/ns, 52.110 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.761 | 18.761 | 18.761 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098774 | 0.098774 | 0.098774 | 0.0 | 0.51 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29101 | 0.29101 | 0.29101 | 0.0 | 1.52 Other | | 0.0397 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532982 ave 532982 max 532982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532982 Ave neighs/atom = 133.245 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.817592101687, Press = -0.798777869154325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17490.048 -17490.048 -17642.6 -17642.6 295.12117 295.12117 44187.51 44187.51 300.67681 300.67681 26000 -17498.208 -17498.208 -17646.905 -17646.905 287.66416 287.66416 44171.961 44171.961 268.21754 268.21754 Loop time of 19.9943 on 1 procs for 1000 steps with 4000 atoms Performance: 4.321 ns/day, 5.554 hours/ns, 50.014 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.496 | 19.496 | 19.496 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096107 | 0.096107 | 0.096107 | 0.0 | 0.48 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38228 | 0.38228 | 0.38228 | 0.0 | 1.91 Other | | 0.01992 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532594 ave 532594 max 532594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532594 Ave neighs/atom = 133.149 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.823421202523, Press = -1.27061985554129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17498.208 -17498.208 -17646.905 -17646.905 287.66416 287.66416 44171.961 44171.961 268.21754 268.21754 27000 -17490.777 -17490.777 -17643.651 -17643.651 295.74582 295.74582 44161.071 44161.071 1248.6613 1248.6613 Loop time of 20.001 on 1 procs for 1000 steps with 4000 atoms Performance: 4.320 ns/day, 5.556 hours/ns, 49.997 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.432 | 19.432 | 19.432 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1605 | 0.1605 | 0.1605 | 0.0 | 0.80 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.38807 | 0.38807 | 0.38807 | 0.0 | 1.94 Other | | 0.02055 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533024 ave 533024 max 533024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533024 Ave neighs/atom = 133.256 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.758630736274, Press = -2.24402469868395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17490.777 -17490.777 -17643.651 -17643.651 295.74582 295.74582 44161.071 44161.071 1248.6613 1248.6613 28000 -17497.686 -17497.686 -17646.291 -17646.291 287.48674 287.48674 44146.893 44146.893 1323.0107 1323.0107 Loop time of 19.1979 on 1 procs for 1000 steps with 4000 atoms Performance: 4.500 ns/day, 5.333 hours/ns, 52.089 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.725 | 18.725 | 18.725 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082371 | 0.082371 | 0.082371 | 0.0 | 0.43 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.36943 | 0.36943 | 0.36943 | 0.0 | 1.92 Other | | 0.02094 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532920 ave 532920 max 532920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532920 Ave neighs/atom = 133.23 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.717625146016, Press = -1.37159595611756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17497.686 -17497.686 -17646.291 -17646.291 287.48674 287.48674 44146.893 44146.893 1323.0107 1323.0107 29000 -17492.401 -17492.401 -17643.13 -17643.13 291.59579 291.59579 44177.014 44177.014 616.61354 616.61354 Loop time of 17.9276 on 1 procs for 1000 steps with 4000 atoms Performance: 4.819 ns/day, 4.980 hours/ns, 55.780 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.465 | 17.465 | 17.465 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079152 | 0.079152 | 0.079152 | 0.0 | 0.44 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32362 | 0.32362 | 0.32362 | 0.0 | 1.81 Other | | 0.06 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532814 ave 532814 max 532814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532814 Ave neighs/atom = 133.203 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.750221422349, Press = -0.54148304068688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17492.401 -17492.401 -17643.13 -17643.13 291.59579 291.59579 44177.014 44177.014 616.61354 616.61354 30000 -17494.035 -17494.035 -17646.962 -17646.962 295.84763 295.84763 44179.876 44179.876 43.21316 43.21316 Loop time of 18.2972 on 1 procs for 1000 steps with 4000 atoms Performance: 4.722 ns/day, 5.083 hours/ns, 54.653 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.782 | 17.782 | 17.782 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11088 | 0.11088 | 0.11088 | 0.0 | 0.61 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33482 | 0.33482 | 0.33482 | 0.0 | 1.83 Other | | 0.06905 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532804 ave 532804 max 532804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532804 Ave neighs/atom = 133.201 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.8165447521, Press = -0.288535329534085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17494.035 -17494.035 -17646.962 -17646.962 295.84763 295.84763 44179.876 44179.876 43.21316 43.21316 31000 -17489.304 -17489.304 -17640.871 -17640.871 293.2174 293.2174 44188.493 44188.493 442.39561 442.39561 Loop time of 18.5991 on 1 procs for 1000 steps with 4000 atoms Performance: 4.645 ns/day, 5.166 hours/ns, 53.766 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.055 | 18.055 | 18.055 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07811 | 0.07811 | 0.07811 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4334 | 0.4334 | 0.4334 | 0.0 | 2.33 Other | | 0.0328 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532970 ave 532970 max 532970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532970 Ave neighs/atom = 133.243 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.850005115704, Press = -0.649814873536193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17489.304 -17489.304 -17640.871 -17640.871 293.2174 293.2174 44188.493 44188.493 442.39561 442.39561 32000 -17500.138 -17500.138 -17650.236 -17650.236 290.37527 290.37527 44167.299 44167.299 63.625879 63.625879 Loop time of 17.9352 on 1 procs for 1000 steps with 4000 atoms Performance: 4.817 ns/day, 4.982 hours/ns, 55.756 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.493 | 17.493 | 17.493 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079068 | 0.079068 | 0.079068 | 0.0 | 0.44 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.30279 | 0.30279 | 0.30279 | 0.0 | 1.69 Other | | 0.0599 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532344 ave 532344 max 532344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532344 Ave neighs/atom = 133.086 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.803072871049, Press = -0.939650168951328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17500.138 -17500.138 -17650.236 -17650.236 290.37527 290.37527 44167.299 44167.299 63.625879 63.625879 33000 -17492.246 -17492.246 -17645.648 -17645.648 296.76712 296.76712 44181.365 44181.365 177.79113 177.79113 Loop time of 17.6491 on 1 procs for 1000 steps with 4000 atoms Performance: 4.895 ns/day, 4.903 hours/ns, 56.660 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.209 | 17.209 | 17.209 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05848 | 0.05848 | 0.05848 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36214 | 0.36214 | 0.36214 | 0.0 | 2.05 Other | | 0.01962 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533170 ave 533170 max 533170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533170 Ave neighs/atom = 133.292 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.789051819843, Press = -2.82414860989454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17492.246 -17492.246 -17645.648 -17645.648 296.76712 296.76712 44181.365 44181.365 177.79113 177.79113 34000 -17495.541 -17495.541 -17645.873 -17645.873 290.82789 290.82789 44176.224 44176.224 268.56752 268.56752 Loop time of 17.8493 on 1 procs for 1000 steps with 4000 atoms Performance: 4.841 ns/day, 4.958 hours/ns, 56.025 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.356 | 17.356 | 17.356 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10918 | 0.10918 | 0.10918 | 0.0 | 0.61 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.32363 | 0.32363 | 0.32363 | 0.0 | 1.81 Other | | 0.06012 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532846 ave 532846 max 532846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532846 Ave neighs/atom = 133.212 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.745408433969, Press = -2.26045667512069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17495.541 -17495.541 -17645.873 -17645.873 290.82789 290.82789 44176.224 44176.224 268.56752 268.56752 35000 -17496.116 -17496.116 -17646.838 -17646.838 291.58058 291.58058 44173.486 44173.486 255.5849 255.5849 Loop time of 16.3972 on 1 procs for 1000 steps with 4000 atoms Performance: 5.269 ns/day, 4.555 hours/ns, 60.986 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.056 | 16.056 | 16.056 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099083 | 0.099083 | 0.099083 | 0.0 | 0.60 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22256 | 0.22256 | 0.22256 | 0.0 | 1.36 Other | | 0.01981 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532954 ave 532954 max 532954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532954 Ave neighs/atom = 133.238 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.76657300871, Press = -0.769253697750414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17496.116 -17496.116 -17646.838 -17646.838 291.58058 291.58058 44173.486 44173.486 255.5849 255.5849 36000 -17488.932 -17488.932 -17642.312 -17642.312 296.72347 296.72347 44186.167 44186.167 430.70278 430.70278 Loop time of 16.5673 on 1 procs for 1000 steps with 4000 atoms Performance: 5.215 ns/day, 4.602 hours/ns, 60.360 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.146 | 16.146 | 16.146 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078713 | 0.078713 | 0.078713 | 0.0 | 0.48 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30284 | 0.30284 | 0.30284 | 0.0 | 1.83 Other | | 0.03991 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532716 ave 532716 max 532716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532716 Ave neighs/atom = 133.179 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.774508290896, Press = -0.563700882222074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17488.932 -17488.932 -17642.312 -17642.312 296.72347 296.72347 44186.167 44186.167 430.70278 430.70278 37000 -17492.423 -17492.423 -17641.856 -17641.856 289.08898 289.08898 44177.432 44177.432 716.39991 716.39991 Loop time of 16.9734 on 1 procs for 1000 steps with 4000 atoms Performance: 5.090 ns/day, 4.715 hours/ns, 58.916 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.654 | 16.654 | 16.654 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058514 | 0.058514 | 0.058514 | 0.0 | 0.34 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.24096 | 0.24096 | 0.24096 | 0.0 | 1.42 Other | | 0.01972 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532708 ave 532708 max 532708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532708 Ave neighs/atom = 133.177 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.801700093474, Press = -0.656674301352737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17492.423 -17492.423 -17641.856 -17641.856 289.08898 289.08898 44177.432 44177.432 716.39991 716.39991 38000 -17493.554 -17493.554 -17647.319 -17647.319 297.46737 297.46737 44183.471 44183.471 -102.28491 -102.28491 Loop time of 17.322 on 1 procs for 1000 steps with 4000 atoms Performance: 4.988 ns/day, 4.812 hours/ns, 57.730 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.861 | 16.861 | 16.861 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098775 | 0.098775 | 0.098775 | 0.0 | 0.57 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30249 | 0.30249 | 0.30249 | 0.0 | 1.75 Other | | 0.05986 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532646 ave 532646 max 532646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532646 Ave neighs/atom = 133.161 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.873751800459, Press = -0.459730162055298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17493.554 -17493.554 -17647.319 -17647.319 297.46737 297.46737 44183.471 44183.471 -102.28491 -102.28491 39000 -17490.781 -17490.781 -17644.575 -17644.575 297.52583 297.52583 44208.758 44208.758 -744.00212 -744.00212 Loop time of 16.8041 on 1 procs for 1000 steps with 4000 atoms Performance: 5.142 ns/day, 4.668 hours/ns, 59.509 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.325 | 16.325 | 16.325 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098377 | 0.098377 | 0.098377 | 0.0 | 0.59 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32119 | 0.32119 | 0.32119 | 0.0 | 1.91 Other | | 0.05975 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532962 ave 532962 max 532962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532962 Ave neighs/atom = 133.24 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.910765750538, Press = 0.0655119640226168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17490.781 -17490.781 -17644.575 -17644.575 297.52583 297.52583 44208.758 44208.758 -744.00212 -744.00212 40000 -17497.008 -17497.008 -17645.445 -17645.445 287.15992 287.15992 44189.173 44189.173 -202.9411 -202.9411 Loop time of 16.544 on 1 procs for 1000 steps with 4000 atoms Performance: 5.222 ns/day, 4.596 hours/ns, 60.445 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.104 | 16.104 | 16.104 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058644 | 0.058644 | 0.058644 | 0.0 | 0.35 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36184 | 0.36184 | 0.36184 | 0.0 | 2.19 Other | | 0.0198 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532602 ave 532602 max 532602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532602 Ave neighs/atom = 133.15 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.928778864518, Press = 0.308263229082709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17497.008 -17497.008 -17645.445 -17645.445 287.15992 287.15992 44189.173 44189.173 -202.9411 -202.9411 41000 -17490.444 -17490.444 -17645.23 -17645.23 299.44414 299.44414 44218.253 44218.253 -1234.7695 -1234.7695 Loop time of 17.6104 on 1 procs for 1000 steps with 4000 atoms Performance: 4.906 ns/day, 4.892 hours/ns, 56.785 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.221 | 17.221 | 17.221 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078595 | 0.078595 | 0.078595 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27119 | 0.27119 | 0.27119 | 0.0 | 1.54 Other | | 0.03994 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533046 ave 533046 max 533046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533046 Ave neighs/atom = 133.262 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.899440012822, Press = 0.0127891331615845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17490.444 -17490.444 -17645.23 -17645.23 299.44414 299.44414 44218.253 44218.253 -1234.7695 -1234.7695 42000 -17500.824 -17500.824 -17648.049 -17648.049 284.8165 284.8165 44223.618 44223.618 -1955.8313 -1955.8313 Loop time of 16.8487 on 1 procs for 1000 steps with 4000 atoms Performance: 5.128 ns/day, 4.680 hours/ns, 59.352 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.349 | 16.349 | 16.349 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078754 | 0.078754 | 0.078754 | 0.0 | 0.47 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38153 | 0.38153 | 0.38153 | 0.0 | 2.26 Other | | 0.03961 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532564 ave 532564 max 532564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532564 Ave neighs/atom = 133.141 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.873999620507, Press = -0.8133035285635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17500.824 -17500.824 -17648.049 -17648.049 284.8165 284.8165 44223.618 44223.618 -1955.8313 -1955.8313 43000 -17491.866 -17491.866 -17644.613 -17644.613 295.49955 295.49955 44262.489 44262.489 -2941.8269 -2941.8269 Loop time of 17.7979 on 1 procs for 1000 steps with 4000 atoms Performance: 4.855 ns/day, 4.944 hours/ns, 56.187 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.376 | 17.376 | 17.376 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098948 | 0.098948 | 0.098948 | 0.0 | 0.56 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28266 | 0.28266 | 0.28266 | 0.0 | 1.59 Other | | 0.03991 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532716 ave 532716 max 532716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532716 Ave neighs/atom = 133.179 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.854659816259, Press = -0.493406809151536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17491.866 -17491.866 -17644.613 -17644.613 295.49955 295.49955 44262.489 44262.489 -2941.8269 -2941.8269 44000 -17492.27 -17492.27 -17643.784 -17643.784 293.11366 293.11366 44229.143 44229.143 -1506.9393 -1506.9393 Loop time of 17.6077 on 1 procs for 1000 steps with 4000 atoms Performance: 4.907 ns/day, 4.891 hours/ns, 56.793 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.16 | 17.16 | 17.16 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12006 | 0.12006 | 0.12006 | 0.0 | 0.68 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30164 | 0.30164 | 0.30164 | 0.0 | 1.71 Other | | 0.02569 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532660 ave 532660 max 532660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532660 Ave neighs/atom = 133.165 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.871207812591, Press = -0.180316453790158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17492.27 -17492.27 -17643.784 -17643.784 293.11366 293.11366 44229.143 44229.143 -1506.9393 -1506.9393 45000 -17490.1 -17490.1 -17642.783 -17642.783 295.37605 295.37605 44215.221 44215.221 -825.20687 -825.20687 Loop time of 16.4162 on 1 procs for 1000 steps with 4000 atoms Performance: 5.263 ns/day, 4.560 hours/ns, 60.915 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.034 | 16.034 | 16.034 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079139 | 0.079139 | 0.079139 | 0.0 | 0.48 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28313 | 0.28313 | 0.28313 | 0.0 | 1.72 Other | | 0.02018 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532450 ave 532450 max 532450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532450 Ave neighs/atom = 133.113 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.932914278835, Press = 0.0832978022641305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17490.1 -17490.1 -17642.783 -17642.783 295.37605 295.37605 44215.221 44215.221 -825.20687 -825.20687 46000 -17493.069 -17493.069 -17644.21 -17644.21 292.39215 292.39215 44206.487 44206.487 -690.73241 -690.73241 Loop time of 15.5773 on 1 procs for 1000 steps with 4000 atoms Performance: 5.547 ns/day, 4.327 hours/ns, 64.196 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.176 | 15.176 | 15.176 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078724 | 0.078724 | 0.078724 | 0.0 | 0.51 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30254 | 0.30254 | 0.30254 | 0.0 | 1.94 Other | | 0.01986 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532506 ave 532506 max 532506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532506 Ave neighs/atom = 133.126 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.945373206926, Press = -0.185904464621109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17493.069 -17493.069 -17644.21 -17644.21 292.39215 292.39215 44206.487 44206.487 -690.73241 -690.73241 47000 -17490.492 -17490.492 -17643.711 -17643.711 296.4131 296.4131 44235.621 44235.621 -1755.3334 -1755.3334 Loop time of 13.5487 on 1 procs for 1000 steps with 4000 atoms Performance: 6.377 ns/day, 3.764 hours/ns, 73.808 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.216 | 13.216 | 13.216 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058612 | 0.058612 | 0.058612 | 0.0 | 0.43 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25453 | 0.25453 | 0.25453 | 0.0 | 1.88 Other | | 0.01962 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532632 ave 532632 max 532632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532632 Ave neighs/atom = 133.158 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.000141850088, Press = -0.841591717018577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17490.492 -17490.492 -17643.711 -17643.711 296.4131 296.4131 44235.621 44235.621 -1755.3334 -1755.3334 48000 -17492.171 -17492.171 -17641.955 -17641.955 289.76691 289.76691 44249.229 44249.229 -2152.1465 -2152.1465 Loop time of 15.0973 on 1 procs for 1000 steps with 4000 atoms Performance: 5.723 ns/day, 4.194 hours/ns, 66.237 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.756 | 14.756 | 14.756 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11899 | 0.11899 | 0.11899 | 0.0 | 0.79 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20196 | 0.20196 | 0.20196 | 0.0 | 1.34 Other | | 0.0202 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532442 ave 532442 max 532442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532442 Ave neighs/atom = 133.111 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.009562133104, Press = -1.10159836800443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17492.171 -17492.171 -17641.955 -17641.955 289.76691 289.76691 44249.229 44249.229 -2152.1465 -2152.1465 49000 -17494.995 -17494.995 -17646.368 -17646.368 292.84088 292.84088 44207.418 44207.418 -972.53712 -972.53712 Loop time of 15.0744 on 1 procs for 1000 steps with 4000 atoms Performance: 5.732 ns/day, 4.187 hours/ns, 66.338 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.693 | 14.693 | 14.693 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069642 | 0.069642 | 0.069642 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29156 | 0.29156 | 0.29156 | 0.0 | 1.93 Other | | 0.01983 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532126 ave 532126 max 532126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532126 Ave neighs/atom = 133.031 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.05665656369, Press = -0.473639854914159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17494.995 -17494.995 -17646.368 -17646.368 292.84088 292.84088 44207.418 44207.418 -972.53712 -972.53712 50000 -17490.572 -17490.572 -17645.474 -17645.474 299.66841 299.66841 44208.905 44208.905 -879.24174 -879.24174 Loop time of 16.684 on 1 procs for 1000 steps with 4000 atoms Performance: 5.179 ns/day, 4.634 hours/ns, 59.938 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.271 | 16.271 | 16.271 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079546 | 0.079546 | 0.079546 | 0.0 | 0.48 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31377 | 0.31377 | 0.31377 | 0.0 | 1.88 Other | | 0.01995 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532922 ave 532922 max 532922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532922 Ave neighs/atom = 133.231 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 44187.8760378107 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0