# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.431230753660202*${_u_distance} variable latticeconst_converted equal 5.431230753660202*1 lattice diamond ${latticeconst_converted} lattice diamond 5.4312307536602 Lattice spacing in x,y,z = 5.4312308 5.4312308 5.4312308 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.312308 54.312308 54.312308) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 28.0855*${_u_mass} variable mass_converted equal 28.0855*1 kim_interactions Si #=== BEGIN kim_interactions ================================== pair_style kim Tersoff_LAMMPS_Tersoff_1988T2_Si__MO_245095684871_003 pair_coeff * * Si #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 28.0855 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 160211.897623003 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160211.897623003/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160211.897623003/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 160211.897623003/(1*1*${_u_distance}) variable V0_metal equal 160211.897623003/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 160211.897623003*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 160211.897623003 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36740.194 -36740.194 -37043.297 -37043.297 293.15 293.15 160211.9 160211.9 2020.7564 2020.7564 1000 -36405.378 -36405.378 -36709.397 -36709.397 294.03539 294.03539 159901.43 159901.43 -270.68744 -270.68744 Loop time of 56.2807 on 1 procs for 1000 steps with 8000 atoms Performance: 1.535 ns/day, 15.634 hours/ns, 17.768 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.655 | 55.655 | 55.655 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038243 | 0.038243 | 0.038243 | 0.0 | 0.07 Output | 5.55e-05 | 5.55e-05 | 5.55e-05 | 0.0 | 0.00 Modify | 0.53688 | 0.53688 | 0.53688 | 0.0 | 0.95 Other | | 0.05039 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36405.378 -36405.378 -36709.397 -36709.397 294.03539 294.03539 159901.43 159901.43 -270.68744 -270.68744 2000 -36438.476 -36438.476 -36733.405 -36733.405 285.24463 285.24463 159926.12 159926.12 -269.45737 -269.45737 Loop time of 62.8939 on 1 procs for 1000 steps with 8000 atoms Performance: 1.374 ns/day, 17.471 hours/ns, 15.900 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.28 | 62.28 | 62.28 | 0.0 | 99.02 Neigh | 0.10299 | 0.10299 | 0.10299 | 0.0 | 0.16 Comm | 0.079185 | 0.079185 | 0.079185 | 0.0 | 0.13 Output | 5.02e-05 | 5.02e-05 | 5.02e-05 | 0.0 | 0.00 Modify | 0.40119 | 0.40119 | 0.40119 | 0.0 | 0.64 Other | | 0.03031 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5026.00 ave 5026 max 5026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226672.0 ave 226672 max 226672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226672 Ave neighs/atom = 28.334000 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36438.476 -36438.476 -36733.405 -36733.405 285.24463 285.24463 159926.12 159926.12 -269.45737 -269.45737 3000 -36416.797 -36416.797 -36731.899 -36731.899 304.75496 304.75496 160268.69 160268.69 -2148.955 -2148.955 Loop time of 55.8482 on 1 procs for 1000 steps with 8000 atoms Performance: 1.547 ns/day, 15.513 hours/ns, 17.906 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.381 | 55.381 | 55.381 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038777 | 0.038777 | 0.038777 | 0.0 | 0.07 Output | 5.28e-05 | 5.28e-05 | 5.28e-05 | 0.0 | 0.00 Modify | 0.3622 | 0.3622 | 0.3622 | 0.0 | 0.65 Other | | 0.06591 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5045.00 ave 5045 max 5045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226950.0 ave 226950 max 226950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226950 Ave neighs/atom = 28.368750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36416.797 -36416.797 -36731.899 -36731.899 304.75496 304.75496 160268.69 160268.69 -2148.955 -2148.955 4000 -36431.126 -36431.126 -36735.746 -36735.746 294.61706 294.61706 160196.54 160196.54 -1457.2776 -1457.2776 Loop time of 50.7363 on 1 procs for 1000 steps with 8000 atoms Performance: 1.703 ns/day, 14.093 hours/ns, 19.710 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.263 | 50.263 | 50.263 | 0.0 | 99.07 Neigh | 0.062394 | 0.062394 | 0.062394 | 0.0 | 0.12 Comm | 0.038764 | 0.038764 | 0.038764 | 0.0 | 0.08 Output | 4.82e-05 | 4.82e-05 | 4.82e-05 | 0.0 | 0.00 Modify | 0.34225 | 0.34225 | 0.34225 | 0.0 | 0.67 Other | | 0.03027 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5064.00 ave 5064 max 5064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227118.0 ave 227118 max 227118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227118 Ave neighs/atom = 28.389750 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36431.126 -36431.126 -36735.746 -36735.746 294.61706 294.61706 160196.54 160196.54 -1457.2776 -1457.2776 5000 -36417.165 -36417.165 -36732.633 -36732.633 305.10885 305.10885 159908.07 159908.07 163.50671 163.50671 Loop time of 56.2855 on 1 procs for 1000 steps with 8000 atoms Performance: 1.535 ns/day, 15.635 hours/ns, 17.767 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.719 | 55.719 | 55.719 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057864 | 0.057864 | 0.057864 | 0.0 | 0.10 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.47796 | 0.47796 | 0.47796 | 0.0 | 0.85 Other | | 0.03056 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5032.00 ave 5032 max 5032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226374.0 ave 226374 max 226374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226374 Ave neighs/atom = 28.296750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 303.263646138298, Press = -601.904140320071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36417.165 -36417.165 -36732.633 -36732.633 305.10885 305.10885 159908.07 159908.07 163.50671 163.50671 6000 -36432.884 -36432.884 -36730.209 -36730.209 287.56119 287.56119 159564.77 159564.77 1660.7338 1660.7338 Loop time of 56.4874 on 1 procs for 1000 steps with 8000 atoms Performance: 1.530 ns/day, 15.691 hours/ns, 17.703 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.956 | 55.956 | 55.956 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058769 | 0.058769 | 0.058769 | 0.0 | 0.10 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.42174 | 0.42174 | 0.42174 | 0.0 | 0.75 Other | | 0.05095 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5032.00 ave 5032 max 5032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226568.0 ave 226568 max 226568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226568 Ave neighs/atom = 28.321000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.702968014667, Press = -52.1342822539887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36432.884 -36432.884 -36730.209 -36730.209 287.56119 287.56119 159564.77 159564.77 1660.7338 1660.7338 7000 -36423.618 -36423.618 -36726.443 -36726.443 292.88114 292.88114 159924.82 159924.82 -359.83799 -359.83799 Loop time of 56.3598 on 1 procs for 1000 steps with 8000 atoms Performance: 1.533 ns/day, 15.656 hours/ns, 17.743 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.747 | 55.747 | 55.747 | 0.0 | 98.91 Neigh | 0.021141 | 0.021141 | 0.021141 | 0.0 | 0.04 Comm | 0.058875 | 0.058875 | 0.058875 | 0.0 | 0.10 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.50179 | 0.50179 | 0.50179 | 0.0 | 0.89 Other | | 0.03052 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5021.00 ave 5021 max 5021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226708.0 ave 226708 max 226708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226708 Ave neighs/atom = 28.338500 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.428147431459, Press = -12.8774241814709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36423.618 -36423.618 -36726.443 -36726.443 292.88114 292.88114 159924.82 159924.82 -359.83799 -359.83799 8000 -36429.663 -36429.663 -36735.534 -36735.534 295.82682 295.82682 160099.65 160099.65 -781.01246 -781.01246 Loop time of 58.5384 on 1 procs for 1000 steps with 8000 atoms Performance: 1.476 ns/day, 16.261 hours/ns, 17.083 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.859 | 57.859 | 57.859 | 0.0 | 98.84 Neigh | 0.057085 | 0.057085 | 0.057085 | 0.0 | 0.10 Comm | 0.099214 | 0.099214 | 0.099214 | 0.0 | 0.17 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.47184 | 0.47184 | 0.47184 | 0.0 | 0.81 Other | | 0.05113 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5053.00 ave 5053 max 5053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226994.0 ave 226994 max 226994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226994 Ave neighs/atom = 28.374250 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.333107959205, Press = -10.6889057417213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36429.663 -36429.663 -36735.534 -36735.534 295.82682 295.82682 160099.65 160099.65 -781.01246 -781.01246 9000 -36422.578 -36422.578 -36727.978 -36727.978 295.37188 295.37188 159888.11 159888.11 -103.73207 -103.73207 Loop time of 57.15 on 1 procs for 1000 steps with 8000 atoms Performance: 1.512 ns/day, 15.875 hours/ns, 17.498 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.472 | 56.472 | 56.472 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058244 | 0.058244 | 0.058244 | 0.0 | 0.10 Output | 4.13e-05 | 4.13e-05 | 4.13e-05 | 0.0 | 0.00 Modify | 0.52735 | 0.52735 | 0.52735 | 0.0 | 0.92 Other | | 0.0924 | | | 0.16 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5015.00 ave 5015 max 5015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226248.0 ave 226248 max 226248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226248 Ave neighs/atom = 28.281000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.348083606751, Press = -11.566819962485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36422.578 -36422.578 -36727.978 -36727.978 295.37188 295.37188 159888.11 159888.11 -103.73207 -103.73207 10000 -36428.304 -36428.304 -36734.199 -36734.199 295.85034 295.85034 159912.11 159912.11 54.220059 54.220059 Loop time of 57.3444 on 1 procs for 1000 steps with 8000 atoms Performance: 1.507 ns/day, 15.929 hours/ns, 17.438 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.769 | 56.769 | 56.769 | 0.0 | 99.00 Neigh | 0.035868 | 0.035868 | 0.035868 | 0.0 | 0.06 Comm | 0.059097 | 0.059097 | 0.059097 | 0.0 | 0.10 Output | 4.27e-05 | 4.27e-05 | 4.27e-05 | 0.0 | 0.00 Modify | 0.4085 | 0.4085 | 0.4085 | 0.0 | 0.71 Other | | 0.07222 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5032.00 ave 5032 max 5032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226690.0 ave 226690 max 226690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226690 Ave neighs/atom = 28.336250 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.269990537337, Press = -9.24692182249221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36428.304 -36428.304 -36734.199 -36734.199 295.85034 295.85034 159912.11 159912.11 54.220059 54.220059 11000 -36424.803 -36424.803 -36726.46 -36726.46 291.75129 291.75129 159879.24 159879.24 289.95026 289.95026 Loop time of 55.1606 on 1 procs for 1000 steps with 8000 atoms Performance: 1.566 ns/day, 15.322 hours/ns, 18.129 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.488 | 54.488 | 54.488 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078903 | 0.078903 | 0.078903 | 0.0 | 0.14 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.54218 | 0.54218 | 0.54218 | 0.0 | 0.98 Other | | 0.05101 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5044.00 ave 5044 max 5044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226886.0 ave 226886 max 226886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226886 Ave neighs/atom = 28.360750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.154382924762, Press = -6.88680489450211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36424.803 -36424.803 -36726.46 -36726.46 291.75129 291.75129 159879.24 159879.24 289.95026 289.95026 12000 -36425.472 -36425.472 -36730.43 -36730.43 294.94394 294.94394 160095.17 160095.17 -1302.2053 -1302.2053 Loop time of 52.9283 on 1 procs for 1000 steps with 8000 atoms Performance: 1.632 ns/day, 14.702 hours/ns, 18.893 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.428 | 52.428 | 52.428 | 0.0 | 99.05 Neigh | 0.068395 | 0.068395 | 0.068395 | 0.0 | 0.13 Comm | 0.058996 | 0.058996 | 0.058996 | 0.0 | 0.11 Output | 5.13e-05 | 5.13e-05 | 5.13e-05 | 0.0 | 0.00 Modify | 0.34201 | 0.34201 | 0.34201 | 0.0 | 0.65 Other | | 0.03135 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5059.00 ave 5059 max 5059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227124.0 ave 227124 max 227124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227124 Ave neighs/atom = 28.390500 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.198468045246, Press = -1.77053477683594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36425.472 -36425.472 -36730.43 -36730.43 294.94394 294.94394 160095.17 160095.17 -1302.2053 -1302.2053 13000 -36428.533 -36428.533 -36736.379 -36736.379 297.73689 297.73689 159902.23 159902.23 -163.26071 -163.26071 Loop time of 55.1994 on 1 procs for 1000 steps with 8000 atoms Performance: 1.565 ns/day, 15.333 hours/ns, 18.116 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.548 | 54.548 | 54.548 | 0.0 | 98.82 Neigh | 0.021794 | 0.021794 | 0.021794 | 0.0 | 0.04 Comm | 0.03935 | 0.03935 | 0.03935 | 0.0 | 0.07 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.55989 | 0.55989 | 0.55989 | 0.0 | 1.01 Other | | 0.03074 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050.00 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226912.0 ave 226912 max 226912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226912 Ave neighs/atom = 28.364000 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.289493901276, Press = -6.03116345059812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36428.533 -36428.533 -36736.379 -36736.379 297.73689 297.73689 159902.23 159902.23 -163.26071 -163.26071 14000 -36418.293 -36418.293 -36724.877 -36724.877 296.51601 296.51601 159854.27 159854.27 -192.47029 -192.47029 Loop time of 71.2458 on 1 procs for 1000 steps with 8000 atoms Performance: 1.213 ns/day, 19.790 hours/ns, 14.036 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.506 | 70.506 | 70.506 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038959 | 0.038959 | 0.038959 | 0.0 | 0.05 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.5812 | 0.5812 | 0.5812 | 0.0 | 0.82 Other | | 0.1192 | | | 0.17 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5049.00 ave 5049 max 5049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226680.0 ave 226680 max 226680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226680 Ave neighs/atom = 28.335000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.387709594358, Press = -6.06642141552202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36418.293 -36418.293 -36724.877 -36724.877 296.51601 296.51601 159854.27 159854.27 -192.47029 -192.47029 15000 -36437.294 -36437.294 -36735.207 -36735.207 288.13106 288.13106 159840.94 159840.94 271.917 271.917 Loop time of 67.707 on 1 procs for 1000 steps with 8000 atoms Performance: 1.276 ns/day, 18.808 hours/ns, 14.770 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.949 | 66.949 | 66.949 | 0.0 | 98.88 Neigh | 0.036463 | 0.036463 | 0.036463 | 0.0 | 0.05 Comm | 0.05942 | 0.05942 | 0.05942 | 0.0 | 0.09 Output | 4.31e-05 | 4.31e-05 | 4.31e-05 | 0.0 | 0.00 Modify | 0.61108 | 0.61108 | 0.61108 | 0.0 | 0.90 Other | | 0.05141 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5038.00 ave 5038 max 5038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226744.0 ave 226744 max 226744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226744 Ave neighs/atom = 28.343000 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.289945290433, Press = -3.89427236165625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36437.294 -36437.294 -36735.207 -36735.207 288.13106 288.13106 159840.94 159840.94 271.917 271.917 16000 -36428.079 -36428.079 -36735.272 -36735.272 297.10531 297.10531 159972.86 159972.86 -586.124 -586.124 Loop time of 67.431 on 1 procs for 1000 steps with 8000 atoms Performance: 1.281 ns/day, 18.731 hours/ns, 14.830 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.784 | 66.784 | 66.784 | 0.0 | 99.04 Neigh | 0.041403 | 0.041403 | 0.041403 | 0.0 | 0.06 Comm | 0.05599 | 0.05599 | 0.05599 | 0.0 | 0.08 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.47874 | 0.47874 | 0.47874 | 0.0 | 0.71 Other | | 0.07092 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5052.00 ave 5052 max 5052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226784.0 ave 226784 max 226784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226784 Ave neighs/atom = 28.348000 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.225266338129, Press = -3.69528787515276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36428.079 -36428.079 -36735.272 -36735.272 297.10531 297.10531 159972.86 159972.86 -586.124 -586.124 17000 -36433.344 -36433.344 -36732.983 -36732.983 289.7993 289.7993 160017.65 160017.65 -797.38893 -797.38893 Loop time of 63.0553 on 1 procs for 1000 steps with 8000 atoms Performance: 1.370 ns/day, 17.515 hours/ns, 15.859 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.425 | 62.425 | 62.425 | 0.0 | 99.00 Neigh | 0.018094 | 0.018094 | 0.018094 | 0.0 | 0.03 Comm | 0.11112 | 0.11112 | 0.11112 | 0.0 | 0.18 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.46737 | 0.46737 | 0.46737 | 0.0 | 0.74 Other | | 0.0333 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5025.00 ave 5025 max 5025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226802.0 ave 226802 max 226802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226802 Ave neighs/atom = 28.350250 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.251133841565, Press = -4.64297441591857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36433.344 -36433.344 -36732.983 -36732.983 289.7993 289.7993 160017.65 160017.65 -797.38893 -797.38893 18000 -36421.509 -36421.509 -36727.429 -36727.429 295.87397 295.87397 159899.38 159899.38 -122.46221 -122.46221 Loop time of 65.3601 on 1 procs for 1000 steps with 8000 atoms Performance: 1.322 ns/day, 18.156 hours/ns, 15.300 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.558 | 64.558 | 64.558 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079053 | 0.079053 | 0.079053 | 0.0 | 0.12 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.6916 | 0.6916 | 0.6916 | 0.0 | 1.06 Other | | 0.03114 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5054.00 ave 5054 max 5054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226836.0 ave 226836 max 226836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226836 Ave neighs/atom = 28.354500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.230164000198, Press = -3.1908952754904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36421.509 -36421.509 -36727.429 -36727.429 295.87397 295.87397 159899.38 159899.38 -122.46221 -122.46221 19000 -36428.129 -36428.129 -36730.935 -36730.935 292.86352 292.86352 159842.44 159842.44 -50.708226 -50.708226 Loop time of 65.7758 on 1 procs for 1000 steps with 8000 atoms Performance: 1.314 ns/day, 18.271 hours/ns, 15.203 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.017 | 65.017 | 65.017 | 0.0 | 98.85 Neigh | 0.11709 | 0.11709 | 0.11709 | 0.0 | 0.18 Comm | 0.069637 | 0.069637 | 0.069637 | 0.0 | 0.11 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.50177 | 0.50177 | 0.50177 | 0.0 | 0.76 Other | | 0.07037 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5051.00 ave 5051 max 5051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226792.0 ave 226792 max 226792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226792 Ave neighs/atom = 28.349000 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.273298965778, Press = -3.00696102322003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36428.129 -36428.129 -36730.935 -36730.935 292.86352 292.86352 159842.44 159842.44 -50.708226 -50.708226 20000 -36427.891 -36427.891 -36728.444 -36728.444 290.68327 290.68327 159724.01 159724.01 905.53802 905.53802 Loop time of 62.0181 on 1 procs for 1000 steps with 8000 atoms Performance: 1.393 ns/day, 17.227 hours/ns, 16.124 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.401 | 61.401 | 61.401 | 0.0 | 99.01 Neigh | 0.041368 | 0.041368 | 0.041368 | 0.0 | 0.07 Comm | 0.046357 | 0.046357 | 0.046357 | 0.0 | 0.07 Output | 4.33e-05 | 4.33e-05 | 4.33e-05 | 0.0 | 0.00 Modify | 0.49326 | 0.49326 | 0.49326 | 0.0 | 0.80 Other | | 0.03586 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5043.00 ave 5043 max 5043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226956.0 ave 226956 max 226956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226956 Ave neighs/atom = 28.369500 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.245664143519, Press = -3.57679011298454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36427.891 -36427.891 -36728.444 -36728.444 290.68327 290.68327 159724.01 159724.01 905.53802 905.53802 21000 -36425.807 -36425.807 -36733.52 -36733.52 297.60834 297.60834 159869.65 159869.65 139.27502 139.27502 Loop time of 52.01 on 1 procs for 1000 steps with 8000 atoms Performance: 1.661 ns/day, 14.447 hours/ns, 19.227 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.428 | 51.428 | 51.428 | 0.0 | 98.88 Neigh | 0.016342 | 0.016342 | 0.016342 | 0.0 | 0.03 Comm | 0.058652 | 0.058652 | 0.058652 | 0.0 | 0.11 Output | 5.46e-05 | 5.46e-05 | 5.46e-05 | 0.0 | 0.00 Modify | 0.45823 | 0.45823 | 0.45823 | 0.0 | 0.88 Other | | 0.04848 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5046.00 ave 5046 max 5046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226914.0 ave 226914 max 226914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226914 Ave neighs/atom = 28.364250 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.23740711568, Press = -1.30279008395577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36425.807 -36425.807 -36733.52 -36733.52 297.60834 297.60834 159869.65 159869.65 139.27502 139.27502 22000 -36429.452 -36429.452 -36729.92 -36729.92 290.60116 290.60116 159746.13 159746.13 684.43491 684.43491 Loop time of 50.2766 on 1 procs for 1000 steps with 8000 atoms Performance: 1.718 ns/day, 13.966 hours/ns, 19.890 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.819 | 49.819 | 49.819 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058442 | 0.058442 | 0.058442 | 0.0 | 0.12 Output | 4.51e-05 | 4.51e-05 | 4.51e-05 | 0.0 | 0.00 Modify | 0.36861 | 0.36861 | 0.36861 | 0.0 | 0.73 Other | | 0.03057 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5055.00 ave 5055 max 5055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226854.0 ave 226854 max 226854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226854 Ave neighs/atom = 28.356750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.242465494308, Press = -2.8752879887239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36429.452 -36429.452 -36729.92 -36729.92 290.60116 290.60116 159746.13 159746.13 684.43491 684.43491 23000 -36424.38 -36424.38 -36729.828 -36729.828 295.41721 295.41721 159683.12 159683.12 955.77973 955.77973 Loop time of 48.8934 on 1 procs for 1000 steps with 8000 atoms Performance: 1.767 ns/day, 13.582 hours/ns, 20.453 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.392 | 48.392 | 48.392 | 0.0 | 98.97 Neigh | 0.06288 | 0.06288 | 0.06288 | 0.0 | 0.13 Comm | 0.03901 | 0.03901 | 0.03901 | 0.0 | 0.08 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.36906 | 0.36906 | 0.36906 | 0.0 | 0.75 Other | | 0.03045 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5030.00 ave 5030 max 5030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226704.0 ave 226704 max 226704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226704 Ave neighs/atom = 28.338000 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.247716949879, Press = -2.17058715107834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36424.38 -36424.38 -36729.828 -36729.828 295.41721 295.41721 159683.12 159683.12 955.77973 955.77973 24000 -36439.931 -36439.931 -36735.765 -36735.765 286.12015 286.12015 159821.18 159821.18 178.31262 178.31262 Loop time of 47.4089 on 1 procs for 1000 steps with 8000 atoms Performance: 1.822 ns/day, 13.169 hours/ns, 21.093 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.895 | 46.895 | 46.895 | 0.0 | 98.92 Neigh | 0.041382 | 0.041382 | 0.041382 | 0.0 | 0.09 Comm | 0.038778 | 0.038778 | 0.038778 | 0.0 | 0.08 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.35863 | 0.35863 | 0.35863 | 0.0 | 0.76 Other | | 0.07462 | | | 0.16 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5063.00 ave 5063 max 5063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227018.0 ave 227018 max 227018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227018 Ave neighs/atom = 28.377250 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.16342968921, Press = -1.72769669363628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36439.931 -36439.931 -36735.765 -36735.765 286.12015 286.12015 159821.18 159821.18 178.31262 178.31262 25000 -36421.026 -36421.026 -36728.013 -36728.013 296.90711 296.90711 160006.43 160006.43 -779.63708 -779.63708 Loop time of 43.0364 on 1 procs for 1000 steps with 8000 atoms Performance: 2.008 ns/day, 11.955 hours/ns, 23.236 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.519 | 42.519 | 42.519 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037899 | 0.037899 | 0.037899 | 0.0 | 0.09 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.42825 | 0.42825 | 0.42825 | 0.0 | 1.00 Other | | 0.05089 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5048.00 ave 5048 max 5048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226910.0 ave 226910 max 226910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226910 Ave neighs/atom = 28.363750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.164708903006, Press = -2.56921399952437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36421.026 -36421.026 -36728.013 -36728.013 296.90711 296.90711 160006.43 160006.43 -779.63708 -779.63708 26000 -36425.725 -36425.725 -36728.416 -36728.416 292.75172 292.75172 159785.99 159785.99 495.93683 495.93683 Loop time of 41.1456 on 1 procs for 1000 steps with 8000 atoms Performance: 2.100 ns/day, 11.429 hours/ns, 24.304 timesteps/s 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.745 | 40.745 | 40.745 | 0.0 | 99.03 Neigh | 0.021254 | 0.021254 | 0.021254 | 0.0 | 0.05 Comm | 0.038697 | 0.038697 | 0.038697 | 0.0 | 0.09 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.30994 | 0.30994 | 0.30994 | 0.0 | 0.75 Other | | 0.0308 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5030.00 ave 5030 max 5030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226716.0 ave 226716 max 226716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226716 Ave neighs/atom = 28.339500 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.172049161698, Press = -2.10790073767313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36425.725 -36425.725 -36728.416 -36728.416 292.75172 292.75172 159785.99 159785.99 495.93683 495.93683 27000 -36425.326 -36425.326 -36730.358 -36730.358 295.01531 295.01531 159925.54 159925.54 -486.83473 -486.83473 Loop time of 39.3717 on 1 procs for 1000 steps with 8000 atoms Performance: 2.194 ns/day, 10.937 hours/ns, 25.399 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.938 | 38.938 | 38.938 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037657 | 0.037657 | 0.037657 | 0.0 | 0.10 Output | 4.15e-05 | 4.15e-05 | 4.15e-05 | 0.0 | 0.00 Modify | 0.36576 | 0.36576 | 0.36576 | 0.0 | 0.93 Other | | 0.03045 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5046.00 ave 5046 max 5046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226924.0 ave 226924 max 226924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226924 Ave neighs/atom = 28.365500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.17496022876, Press = -1.52123609119885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36425.326 -36425.326 -36730.358 -36730.358 295.01531 295.01531 159925.54 159925.54 -486.83473 -486.83473 28000 -36431.261 -36431.261 -36733.353 -36733.353 292.17253 292.17253 159849.62 159849.62 90.340135 90.340135 Loop time of 40.9768 on 1 procs for 1000 steps with 8000 atoms Performance: 2.109 ns/day, 11.382 hours/ns, 24.404 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.501 | 40.501 | 40.501 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038275 | 0.038275 | 0.038275 | 0.0 | 0.09 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.38734 | 0.38734 | 0.38734 | 0.0 | 0.95 Other | | 0.0506 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5038.00 ave 5038 max 5038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226906.0 ave 226906 max 226906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226906 Ave neighs/atom = 28.363250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.157883105195, Press = -1.90215610609117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36431.261 -36431.261 -36733.353 -36733.353 292.17253 292.17253 159849.62 159849.62 90.340135 90.340135 29000 -36430.159 -36430.159 -36732.25 -36732.25 292.17181 292.17181 159920.13 159920.13 -237.14023 -237.14023 Loop time of 38.5601 on 1 procs for 1000 steps with 8000 atoms Performance: 2.241 ns/day, 10.711 hours/ns, 25.934 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.098 | 38.098 | 38.098 | 0.0 | 98.80 Neigh | 0.021082 | 0.021082 | 0.021082 | 0.0 | 0.05 Comm | 0.058273 | 0.058273 | 0.058273 | 0.0 | 0.15 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.33203 | 0.33203 | 0.33203 | 0.0 | 0.86 Other | | 0.05057 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050.00 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227030.0 ave 227030 max 227030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227030 Ave neighs/atom = 28.378750 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.170267982487, Press = -1.94190802422712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36430.159 -36430.159 -36732.25 -36732.25 292.17181 292.17181 159920.13 159920.13 -237.14023 -237.14023 30000 -36420.876 -36420.876 -36726.886 -36726.886 295.96201 295.96201 159794.53 159794.53 206.63547 206.63547 Loop time of 38.0134 on 1 procs for 1000 steps with 8000 atoms Performance: 2.273 ns/day, 10.559 hours/ns, 26.307 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.577 | 37.577 | 37.577 | 0.0 | 98.85 Neigh | 0.02199 | 0.02199 | 0.02199 | 0.0 | 0.06 Comm | 0.038009 | 0.038009 | 0.038009 | 0.0 | 0.10 Output | 4.49e-05 | 4.49e-05 | 4.49e-05 | 0.0 | 0.00 Modify | 0.32592 | 0.32592 | 0.32592 | 0.0 | 0.86 Other | | 0.05028 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5035.00 ave 5035 max 5035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226902.0 ave 226902 max 226902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226902 Ave neighs/atom = 28.362750 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.131588621878, Press = -1.68505007499032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -36420.876 -36420.876 -36726.886 -36726.886 295.96201 295.96201 159794.53 159794.53 206.63547 206.63547 31000 -36429.298 -36429.298 -36733.81 -36733.81 294.51319 294.51319 159824.47 159824.47 464.72607 464.72607 Loop time of 37.127 on 1 procs for 1000 steps with 8000 atoms Performance: 2.327 ns/day, 10.313 hours/ns, 26.935 timesteps/s 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.725 | 36.725 | 36.725 | 0.0 | 98.92 Neigh | 0.021402 | 0.021402 | 0.021402 | 0.0 | 0.06 Comm | 0.038048 | 0.038048 | 0.038048 | 0.0 | 0.10 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.31184 | 0.31184 | 0.31184 | 0.0 | 0.84 Other | | 0.0304 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5037.00 ave 5037 max 5037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226842.0 ave 226842 max 226842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226842 Ave neighs/atom = 28.355250 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.15098165499, Press = -1.22471204949579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -36429.298 -36429.298 -36733.81 -36733.81 294.51319 294.51319 159824.47 159824.47 464.72607 464.72607 32000 -36435.254 -36435.254 -36732.566 -36732.566 287.54843 287.54843 159858.9 159858.9 -117.01739 -117.01739 Loop time of 37.439 on 1 procs for 1000 steps with 8000 atoms Performance: 2.308 ns/day, 10.400 hours/ns, 26.710 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.022 | 37.022 | 37.022 | 0.0 | 98.89 Neigh | 0.021337 | 0.021337 | 0.021337 | 0.0 | 0.06 Comm | 0.037917 | 0.037917 | 0.037917 | 0.0 | 0.10 Output | 4.2e-05 | 4.2e-05 | 4.2e-05 | 0.0 | 0.00 Modify | 0.32743 | 0.32743 | 0.32743 | 0.0 | 0.87 Other | | 0.0301 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5051.00 ave 5051 max 5051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227122.0 ave 227122 max 227122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227122 Ave neighs/atom = 28.390250 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.154550009792, Press = -0.853926546360367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -36435.254 -36435.254 -36732.566 -36732.566 287.54843 287.54843 159858.9 159858.9 -117.01739 -117.01739 33000 -36421.831 -36421.831 -36728.782 -36728.782 296.87207 296.87207 159985.74 159985.74 -682.02827 -682.02827 Loop time of 37.6484 on 1 procs for 1000 steps with 8000 atoms Performance: 2.295 ns/day, 10.458 hours/ns, 26.562 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.275 | 37.275 | 37.275 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037501 | 0.037501 | 0.037501 | 0.0 | 0.10 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.30591 | 0.30591 | 0.30591 | 0.0 | 0.81 Other | | 0.03027 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5043.00 ave 5043 max 5043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226984.0 ave 226984 max 226984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226984 Ave neighs/atom = 28.373000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.151059177049, Press = -1.05493272847034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -36421.831 -36421.831 -36728.782 -36728.782 296.87207 296.87207 159985.74 159985.74 -682.02827 -682.02827 34000 -36427.562 -36427.562 -36729.133 -36729.133 291.66739 291.66739 159811.52 159811.52 300.49775 300.49775 Loop time of 38.269 on 1 procs for 1000 steps with 8000 atoms Performance: 2.258 ns/day, 10.630 hours/ns, 26.131 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.869 | 37.869 | 37.869 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057973 | 0.057973 | 0.057973 | 0.0 | 0.15 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.31187 | 0.31187 | 0.31187 | 0.0 | 0.81 Other | | 0.03061 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5040.00 ave 5040 max 5040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226980.0 ave 226980 max 226980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226980 Ave neighs/atom = 28.372500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.189916156275, Press = -1.50570727429005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -36427.562 -36427.562 -36729.133 -36729.133 291.66739 291.66739 159811.52 159811.52 300.49775 300.49775 35000 -36428.952 -36428.952 -36730.602 -36730.602 291.7441 291.7441 159845.62 159845.62 10.855348 10.855348 Loop time of 39.2129 on 1 procs for 1000 steps with 8000 atoms Performance: 2.203 ns/day, 10.892 hours/ns, 25.502 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.814 | 38.814 | 38.814 | 0.0 | 98.98 Neigh | 0.015931 | 0.015931 | 0.015931 | 0.0 | 0.04 Comm | 0.037647 | 0.037647 | 0.037647 | 0.0 | 0.10 Output | 6.29e-05 | 6.29e-05 | 6.29e-05 | 0.0 | 0.00 Modify | 0.31386 | 0.31386 | 0.31386 | 0.0 | 0.80 Other | | 0.03108 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5037.00 ave 5037 max 5037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226800.0 ave 226800 max 226800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226800 Ave neighs/atom = 28.350000 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.168691642036, Press = -2.36513381701607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -36428.952 -36428.952 -36730.602 -36730.602 291.7441 291.7441 159845.62 159845.62 10.855348 10.855348 36000 -36423.47 -36423.47 -36729.383 -36729.383 295.86773 295.86773 159843.03 159843.03 -80.070703 -80.070703 Loop time of 37.446 on 1 procs for 1000 steps with 8000 atoms Performance: 2.307 ns/day, 10.402 hours/ns, 26.705 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.051 | 37.051 | 37.051 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038202 | 0.038202 | 0.038202 | 0.0 | 0.10 Output | 9.19e-05 | 9.19e-05 | 9.19e-05 | 0.0 | 0.00 Modify | 0.32676 | 0.32676 | 0.32676 | 0.0 | 0.87 Other | | 0.03026 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5045.00 ave 5045 max 5045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226944.0 ave 226944 max 226944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226944 Ave neighs/atom = 28.368000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.154256367261, Press = -2.15541330523814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -36423.47 -36423.47 -36729.383 -36729.383 295.86773 295.86773 159843.03 159843.03 -80.070703 -80.070703 37000 -36427.303 -36427.303 -36732.579 -36732.579 295.25166 295.25166 159807.65 159807.65 144.24594 144.24594 Loop time of 37.6832 on 1 procs for 1000 steps with 8000 atoms Performance: 2.293 ns/day, 10.468 hours/ns, 26.537 timesteps/s 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.288 | 37.288 | 37.288 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038149 | 0.038149 | 0.038149 | 0.0 | 0.10 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.30646 | 0.30646 | 0.30646 | 0.0 | 0.81 Other | | 0.0505 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5044.00 ave 5044 max 5044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226950.0 ave 226950 max 226950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226950 Ave neighs/atom = 28.368750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.146053831999, Press = -1.34149215159028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -36427.303 -36427.303 -36732.579 -36732.579 295.25166 295.25166 159807.65 159807.65 144.24594 144.24594 38000 -36436.038 -36436.038 -36738.407 -36738.407 292.4403 292.4403 159985.58 159985.58 -736.23544 -736.23544 Loop time of 38.1377 on 1 procs for 1000 steps with 8000 atoms Performance: 2.265 ns/day, 10.594 hours/ns, 26.221 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.666 | 37.666 | 37.666 | 0.0 | 98.76 Neigh | 0.063235 | 0.063235 | 0.063235 | 0.0 | 0.17 Comm | 0.038638 | 0.038638 | 0.038638 | 0.0 | 0.10 Output | 4.49e-05 | 4.49e-05 | 4.49e-05 | 0.0 | 0.00 Modify | 0.3389 | 0.3389 | 0.3389 | 0.0 | 0.89 Other | | 0.03039 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5053.00 ave 5053 max 5053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226912.0 ave 226912 max 226912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226912 Ave neighs/atom = 28.364000 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.13821330609, Press = -1.63209838670955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -36436.038 -36436.038 -36738.407 -36738.407 292.4403 292.4403 159985.58 159985.58 -736.23544 -736.23544 39000 -36425.171 -36425.171 -36730.991 -36730.991 295.77769 295.77769 159799.67 159799.67 546.34775 546.34775 Loop time of 38.4007 on 1 procs for 1000 steps with 8000 atoms Performance: 2.250 ns/day, 10.667 hours/ns, 26.041 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.984 | 37.984 | 37.984 | 0.0 | 98.92 Neigh | 0.020778 | 0.020778 | 0.020778 | 0.0 | 0.05 Comm | 0.03834 | 0.03834 | 0.03834 | 0.0 | 0.10 Output | 4.2e-05 | 4.2e-05 | 4.2e-05 | 0.0 | 0.00 Modify | 0.32671 | 0.32671 | 0.32671 | 0.0 | 0.85 Other | | 0.03039 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5044.00 ave 5044 max 5044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226916.0 ave 226916 max 226916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226916 Ave neighs/atom = 28.364500 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.121518428463, Press = -1.76811490697414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -36425.171 -36425.171 -36730.991 -36730.991 295.77769 295.77769 159799.67 159799.67 546.34775 546.34775 40000 -36421.349 -36421.349 -36730.261 -36730.261 298.76798 298.76798 159739.73 159739.73 434.02512 434.02512 Loop time of 39.124 on 1 procs for 1000 steps with 8000 atoms Performance: 2.208 ns/day, 10.868 hours/ns, 25.560 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.621 | 38.621 | 38.621 | 0.0 | 98.72 Neigh | 0.06273 | 0.06273 | 0.06273 | 0.0 | 0.16 Comm | 0.058458 | 0.058458 | 0.058458 | 0.0 | 0.15 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.35138 | 0.35138 | 0.35138 | 0.0 | 0.90 Other | | 0.03005 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5043.00 ave 5043 max 5043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227158.0 ave 227158 max 227158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227158 Ave neighs/atom = 28.394750 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.141317721888, Press = -1.37277123122957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -36421.349 -36421.349 -36730.261 -36730.261 298.76798 298.76798 159739.73 159739.73 434.02512 434.02512 41000 -36428.887 -36428.887 -36731.303 -36731.303 292.48508 292.48508 159975.82 159975.82 -631.68788 -631.68788 Loop time of 38.9521 on 1 procs for 1000 steps with 8000 atoms Performance: 2.218 ns/day, 10.820 hours/ns, 25.673 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.494 | 38.494 | 38.494 | 0.0 | 98.82 Neigh | 0.061773 | 0.061773 | 0.061773 | 0.0 | 0.16 Comm | 0.038297 | 0.038297 | 0.038297 | 0.0 | 0.10 Output | 4.09e-05 | 4.09e-05 | 4.09e-05 | 0.0 | 0.00 Modify | 0.32769 | 0.32769 | 0.32769 | 0.0 | 0.84 Other | | 0.03004 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5061.00 ave 5061 max 5061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226908.0 ave 226908 max 226908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226908 Ave neighs/atom = 28.363500 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.171858715823, Press = -1.14951605804282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -36428.887 -36428.887 -36731.303 -36731.303 292.48508 292.48508 159975.82 159975.82 -631.68788 -631.68788 42000 -36422.294 -36422.294 -36727.197 -36727.197 294.89129 294.89129 159864.31 159864.31 -164.815 -164.815 Loop time of 38.9908 on 1 procs for 1000 steps with 8000 atoms Performance: 2.216 ns/day, 10.831 hours/ns, 25.647 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.596 | 38.596 | 38.596 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037484 | 0.037484 | 0.037484 | 0.0 | 0.10 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.32694 | 0.32694 | 0.32694 | 0.0 | 0.84 Other | | 0.0306 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5036.00 ave 5036 max 5036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226852.0 ave 226852 max 226852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226852 Ave neighs/atom = 28.356500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.190645483776, Press = -1.1030550327916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -36422.294 -36422.294 -36727.197 -36727.197 294.89129 294.89129 159864.31 159864.31 -164.815 -164.815 43000 -36426.998 -36426.998 -36726.161 -36726.161 289.33904 289.33904 159848.85 159848.85 -130.19088 -130.19088 Loop time of 38.4915 on 1 procs for 1000 steps with 8000 atoms Performance: 2.245 ns/day, 10.692 hours/ns, 25.980 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.076 | 38.076 | 38.076 | 0.0 | 98.92 Neigh | 0.020738 | 0.020738 | 0.020738 | 0.0 | 0.05 Comm | 0.03774 | 0.03774 | 0.03774 | 0.0 | 0.10 Output | 4.3e-05 | 4.3e-05 | 4.3e-05 | 0.0 | 0.00 Modify | 0.32631 | 0.32631 | 0.32631 | 0.0 | 0.85 Other | | 0.03043 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5054.00 ave 5054 max 5054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226984.0 ave 226984 max 226984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226984 Ave neighs/atom = 28.373000 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.174707670405, Press = -1.8319135360276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -36426.998 -36426.998 -36726.161 -36726.161 289.33904 289.33904 159848.85 159848.85 -130.19088 -130.19088 44000 -36431.14 -36431.14 -36734.345 -36734.345 293.24822 293.24822 159861.66 159861.66 19.438532 19.438532 Loop time of 37.4214 on 1 procs for 1000 steps with 8000 atoms Performance: 2.309 ns/day, 10.395 hours/ns, 26.723 timesteps/s 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.042 | 37.042 | 37.042 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038317 | 0.038317 | 0.038317 | 0.0 | 0.10 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.3105 | 0.3105 | 0.3105 | 0.0 | 0.83 Other | | 0.03069 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5056.00 ave 5056 max 5056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227174.0 ave 227174 max 227174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227174 Ave neighs/atom = 28.396750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.170434522699, Press = -1.29174397802754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -36431.14 -36431.14 -36734.345 -36734.345 293.24822 293.24822 159861.66 159861.66 19.438532 19.438532 45000 -36429.542 -36429.542 -36732.697 -36732.697 293.20032 293.20032 159803.26 159803.26 143.06236 143.06236 Loop time of 37.0594 on 1 procs for 1000 steps with 8000 atoms Performance: 2.331 ns/day, 10.294 hours/ns, 26.984 timesteps/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.676 | 36.676 | 36.676 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038289 | 0.038289 | 0.038289 | 0.0 | 0.10 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.31429 | 0.31429 | 0.31429 | 0.0 | 0.85 Other | | 0.03046 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5040.00 ave 5040 max 5040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226770.0 ave 226770 max 226770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226770 Ave neighs/atom = 28.346250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.168165282239, Press = -0.94475446553882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -36429.542 -36429.542 -36732.697 -36732.697 293.20032 293.20032 159803.26 159803.26 143.06236 143.06236 46000 -36424.694 -36424.694 -36727.905 -36727.905 293.25443 293.25443 159861.93 159861.93 -212.72337 -212.72337 Loop time of 49.1816 on 1 procs for 1000 steps with 8000 atoms Performance: 1.757 ns/day, 13.662 hours/ns, 20.333 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.621 | 48.621 | 48.621 | 0.0 | 98.86 Neigh | 0.062769 | 0.062769 | 0.062769 | 0.0 | 0.13 Comm | 0.078633 | 0.078633 | 0.078633 | 0.0 | 0.16 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.38844 | 0.38844 | 0.38844 | 0.0 | 0.79 Other | | 0.0305 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5045.00 ave 5045 max 5045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227038.0 ave 227038 max 227038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227038 Ave neighs/atom = 28.379750 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.177777366957, Press = -1.03831660033855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -36424.694 -36424.694 -36727.905 -36727.905 293.25443 293.25443 159861.93 159861.93 -212.72337 -212.72337 47000 -36429.428 -36429.428 -36731.279 -36731.279 291.93974 291.93974 159882.4 159882.4 -355.86347 -355.86347 Loop time of 53.7406 on 1 procs for 1000 steps with 8000 atoms Performance: 1.608 ns/day, 14.928 hours/ns, 18.608 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.185 | 53.185 | 53.185 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089264 | 0.089264 | 0.089264 | 0.0 | 0.17 Output | 4.25e-05 | 4.25e-05 | 4.25e-05 | 0.0 | 0.00 Modify | 0.39503 | 0.39503 | 0.39503 | 0.0 | 0.74 Other | | 0.07087 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5056.00 ave 5056 max 5056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226964.0 ave 226964 max 226964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226964 Ave neighs/atom = 28.370500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.165882866048, Press = -1.14300238427575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -36429.428 -36429.428 -36731.279 -36731.279 291.93974 291.93974 159882.4 159882.4 -355.86347 -355.86347 48000 -36432.767 -36432.767 -36731.779 -36731.779 289.19345 289.19345 159764.48 159764.48 416.89616 416.89616 Loop time of 53.908 on 1 procs for 1000 steps with 8000 atoms Performance: 1.603 ns/day, 14.974 hours/ns, 18.550 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.302 | 53.302 | 53.302 | 0.0 | 98.88 Neigh | 0.042177 | 0.042177 | 0.042177 | 0.0 | 0.08 Comm | 0.080712 | 0.080712 | 0.080712 | 0.0 | 0.15 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.43241 | 0.43241 | 0.43241 | 0.0 | 0.80 Other | | 0.0506 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5029.00 ave 5029 max 5029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226946.0 ave 226946 max 226946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226946 Ave neighs/atom = 28.368250 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.126828280541, Press = -0.620855852476029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -36432.767 -36432.767 -36731.779 -36731.779 289.19345 289.19345 159764.48 159764.48 416.89616 416.89616 49000 -36428.091 -36428.091 -36728.6 -36728.6 290.64055 290.64055 159931.87 159931.87 -540.74328 -540.74328 Loop time of 50.9214 on 1 procs for 1000 steps with 8000 atoms Performance: 1.697 ns/day, 14.145 hours/ns, 19.638 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.383 | 50.383 | 50.383 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03844 | 0.03844 | 0.03844 | 0.0 | 0.08 Output | 4.51e-05 | 4.51e-05 | 4.51e-05 | 0.0 | 0.00 Modify | 0.46928 | 0.46928 | 0.46928 | 0.0 | 0.92 Other | | 0.03071 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5038.00 ave 5038 max 5038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227006.0 ave 227006 max 227006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227006 Ave neighs/atom = 28.375750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.125030161516, Press = -1.23591691684997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -36428.091 -36428.091 -36728.6 -36728.6 290.64055 290.64055 159931.87 159931.87 -540.74328 -540.74328 50000 -36426.908 -36426.908 -36727.731 -36727.731 290.94476 290.94476 159773.82 159773.82 403.81008 403.81008 Loop time of 56.6217 on 1 procs for 1000 steps with 8000 atoms Performance: 1.526 ns/day, 15.728 hours/ns, 17.661 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.041 | 56.041 | 56.041 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058423 | 0.058423 | 0.058423 | 0.0 | 0.10 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.49183 | 0.49183 | 0.49183 | 0.0 | 0.87 Other | | 0.03086 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5031.00 ave 5031 max 5031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226842.0 ave 226842 max 226842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226842 Ave neighs/atom = 28.355250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.131456982401, Press = -1.27117110982383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -36426.908 -36426.908 -36727.731 -36727.731 290.94476 290.94476 159773.82 159773.82 403.81008 403.81008 51000 -36432.577 -36432.577 -36733.04 -36733.04 290.59659 290.59659 159776.62 159776.62 465.84537 465.84537 Loop time of 56.0245 on 1 procs for 1000 steps with 8000 atoms Performance: 1.542 ns/day, 15.562 hours/ns, 17.849 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.487 | 55.487 | 55.487 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038642 | 0.038642 | 0.038642 | 0.0 | 0.07 Output | 4.52e-05 | 4.52e-05 | 4.52e-05 | 0.0 | 0.00 Modify | 0.46748 | 0.46748 | 0.46748 | 0.0 | 0.83 Other | | 0.0309 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5048.00 ave 5048 max 5048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226938.0 ave 226938 max 226938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226938 Ave neighs/atom = 28.367250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.128452599044, Press = -1.01374666572273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -36432.577 -36432.577 -36733.04 -36733.04 290.59659 290.59659 159776.62 159776.62 465.84537 465.84537 52000 -36428.964 -36428.964 -36732.149 -36732.149 293.2291 293.2291 159874.33 159874.33 -15.923899 -15.923899 Loop time of 50.4978 on 1 procs for 1000 steps with 8000 atoms Performance: 1.711 ns/day, 14.027 hours/ns, 19.803 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.031 | 50.031 | 50.031 | 0.0 | 99.07 Neigh | 0.018007 | 0.018007 | 0.018007 | 0.0 | 0.04 Comm | 0.038923 | 0.038923 | 0.038923 | 0.0 | 0.08 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.37945 | 0.37945 | 0.37945 | 0.0 | 0.75 Other | | 0.0307 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5051.00 ave 5051 max 5051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226816.0 ave 226816 max 226816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226816 Ave neighs/atom = 28.352000 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.139477639645, Press = -1.19473761415868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -36428.964 -36428.964 -36732.149 -36732.149 293.2291 293.2291 159874.33 159874.33 -15.923899 -15.923899 53000 -36428.349 -36428.349 -36729.292 -36729.292 291.0612 291.0612 159964.52 159964.52 -430.84093 -430.84093 Loop time of 51.0346 on 1 procs for 1000 steps with 8000 atoms Performance: 1.693 ns/day, 14.176 hours/ns, 19.595 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.473 | 50.473 | 50.473 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058304 | 0.058304 | 0.058304 | 0.0 | 0.11 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.47241 | 0.47241 | 0.47241 | 0.0 | 0.93 Other | | 0.03066 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5034.00 ave 5034 max 5034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226830.0 ave 226830 max 226830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226830 Ave neighs/atom = 28.353750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.139070649154, Press = -0.665630894303207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -36428.349 -36428.349 -36729.292 -36729.292 291.0612 291.0612 159964.52 159964.52 -430.84093 -430.84093 54000 -36429.178 -36429.178 -36729.041 -36729.041 290.01714 290.01714 159901.82 159901.82 -261.30994 -261.30994 Loop time of 52.2778 on 1 procs for 1000 steps with 8000 atoms Performance: 1.653 ns/day, 14.522 hours/ns, 19.129 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.752 | 51.752 | 51.752 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088355 | 0.088355 | 0.088355 | 0.0 | 0.17 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.40704 | 0.40704 | 0.40704 | 0.0 | 0.78 Other | | 0.03081 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5047.00 ave 5047 max 5047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226794.0 ave 226794 max 226794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226794 Ave neighs/atom = 28.349250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.126146795123, Press = -0.708773427487973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -36429.178 -36429.178 -36729.041 -36729.041 290.01714 290.01714 159901.82 159901.82 -261.30994 -261.30994 55000 -36423.798 -36423.798 -36726.553 -36726.553 292.81279 292.81279 159980.18 159980.18 -752.13346 -752.13346 Loop time of 51.5619 on 1 procs for 1000 steps with 8000 atoms Performance: 1.676 ns/day, 14.323 hours/ns, 19.394 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.915 | 50.915 | 50.915 | 0.0 | 98.74 Neigh | 0.05625 | 0.05625 | 0.05625 | 0.0 | 0.11 Comm | 0.097563 | 0.097563 | 0.097563 | 0.0 | 0.19 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.44273 | 0.44273 | 0.44273 | 0.0 | 0.86 Other | | 0.05073 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5038.00 ave 5038 max 5038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226994.0 ave 226994 max 226994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226994 Ave neighs/atom = 28.374250 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.127034628755, Press = -0.923340416053231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -36423.798 -36423.798 -36726.553 -36726.553 292.81279 292.81279 159980.18 159980.18 -752.13346 -752.13346 56000 -36428.953 -36428.953 -36730.779 -36730.779 291.91474 291.91474 159883.84 159883.84 -128.79216 -128.79216 Loop time of 53.1383 on 1 procs for 1000 steps with 8000 atoms Performance: 1.626 ns/day, 14.761 hours/ns, 18.819 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.45 | 52.45 | 52.45 | 0.0 | 98.71 Neigh | 0.10131 | 0.10131 | 0.10131 | 0.0 | 0.19 Comm | 0.061555 | 0.061555 | 0.061555 | 0.0 | 0.12 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.47303 | 0.47303 | 0.47303 | 0.0 | 0.89 Other | | 0.05198 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5052.00 ave 5052 max 5052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226764.0 ave 226764 max 226764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226764 Ave neighs/atom = 28.345500 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.111893750298, Press = -0.885106078747877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -36428.953 -36428.953 -36730.779 -36730.779 291.91474 291.91474 159883.84 159883.84 -128.79216 -128.79216 57000 -36429.153 -36429.153 -36730.386 -36730.386 291.34201 291.34201 159998.75 159998.75 -871.29935 -871.29935 Loop time of 52.8279 on 1 procs for 1000 steps with 8000 atoms Performance: 1.635 ns/day, 14.674 hours/ns, 18.929 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.34 | 52.34 | 52.34 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038653 | 0.038653 | 0.038653 | 0.0 | 0.07 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.41825 | 0.41825 | 0.41825 | 0.0 | 0.79 Other | | 0.03081 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5047.00 ave 5047 max 5047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226870.0 ave 226870 max 226870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226870 Ave neighs/atom = 28.358750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.120295993275, Press = -0.560123220598228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -36429.153 -36429.153 -36730.386 -36730.386 291.34201 291.34201 159998.75 159998.75 -871.29935 -871.29935 58000 -36427.714 -36427.714 -36731.617 -36731.617 293.92389 293.92389 159967.43 159967.43 -872.5934 -872.5934 Loop time of 51.7407 on 1 procs for 1000 steps with 8000 atoms Performance: 1.670 ns/day, 14.372 hours/ns, 19.327 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.032 | 51.032 | 51.032 | 0.0 | 98.63 Neigh | 0.041224 | 0.041224 | 0.041224 | 0.0 | 0.08 Comm | 0.089939 | 0.089939 | 0.089939 | 0.0 | 0.17 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.53363 | 0.53363 | 0.53363 | 0.0 | 1.03 Other | | 0.04393 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5047.00 ave 5047 max 5047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226880.0 ave 226880 max 226880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226880 Ave neighs/atom = 28.360000 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.102696011702, Press = -0.962087469260184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -36427.714 -36427.714 -36731.617 -36731.617 293.92389 293.92389 159967.43 159967.43 -872.5934 -872.5934 59000 -36424.194 -36424.194 -36726.583 -36726.583 292.45984 292.45984 159907.7 159907.7 -119.79563 -119.79563 Loop time of 52.2145 on 1 procs for 1000 steps with 8000 atoms Performance: 1.655 ns/day, 14.504 hours/ns, 19.152 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.636 | 51.636 | 51.636 | 0.0 | 98.89 Neigh | 0.041229 | 0.041229 | 0.041229 | 0.0 | 0.08 Comm | 0.038868 | 0.038868 | 0.038868 | 0.0 | 0.07 Output | 4.33e-05 | 4.33e-05 | 4.33e-05 | 0.0 | 0.00 Modify | 0.428 | 0.428 | 0.428 | 0.0 | 0.82 Other | | 0.07044 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5046.00 ave 5046 max 5046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226828.0 ave 226828 max 226828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226828 Ave neighs/atom = 28.353500 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.089977283926, Press = -0.382252487462776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -36424.194 -36424.194 -36726.583 -36726.583 292.45984 292.45984 159907.7 159907.7 -119.79563 -119.79563 60000 -36433.06 -36433.06 -36732.514 -36732.514 289.62132 289.62132 159892.07 159892.07 -172.68588 -172.68588 Loop time of 55.3015 on 1 procs for 1000 steps with 8000 atoms Performance: 1.562 ns/day, 15.362 hours/ns, 18.083 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.78 | 54.78 | 54.78 | 0.0 | 99.06 Neigh | 0.021395 | 0.021395 | 0.021395 | 0.0 | 0.04 Comm | 0.048795 | 0.048795 | 0.048795 | 0.0 | 0.09 Output | 6.63e-05 | 6.63e-05 | 6.63e-05 | 0.0 | 0.00 Modify | 0.40087 | 0.40087 | 0.40087 | 0.0 | 0.72 Other | | 0.05063 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5036.00 ave 5036 max 5036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226708.0 ave 226708 max 226708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226708 Ave neighs/atom = 28.338500 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.065519365407, Press = -0.853149067113791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -36433.06 -36433.06 -36732.514 -36732.514 289.62132 289.62132 159892.07 159892.07 -172.68588 -172.68588 61000 -36430.12 -36430.12 -36733.955 -36733.955 293.85826 293.85826 159741.93 159741.93 771.30699 771.30699 Loop time of 50.0665 on 1 procs for 1000 steps with 8000 atoms Performance: 1.726 ns/day, 13.907 hours/ns, 19.973 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.4 | 49.4 | 49.4 | 0.0 | 98.67 Neigh | 0.021889 | 0.021889 | 0.021889 | 0.0 | 0.04 Comm | 0.05877 | 0.05877 | 0.05877 | 0.0 | 0.12 Output | 4.25e-05 | 4.25e-05 | 4.25e-05 | 0.0 | 0.00 Modify | 0.55494 | 0.55494 | 0.55494 | 0.0 | 1.11 Other | | 0.03042 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5037.00 ave 5037 max 5037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226942.0 ave 226942 max 226942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226942 Ave neighs/atom = 28.367750 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.072434327731, Press = -0.860976316297258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -36430.12 -36430.12 -36733.955 -36733.955 293.85826 293.85826 159741.93 159741.93 771.30699 771.30699 62000 -36421.145 -36421.145 -36727.83 -36727.83 296.61433 296.61433 159839.7 159839.7 -41.03125 -41.03125 Loop time of 48.785 on 1 procs for 1000 steps with 8000 atoms Performance: 1.771 ns/day, 13.551 hours/ns, 20.498 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.286 | 48.286 | 48.286 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05874 | 0.05874 | 0.05874 | 0.0 | 0.12 Output | 4.25e-05 | 4.25e-05 | 4.25e-05 | 0.0 | 0.00 Modify | 0.40943 | 0.40943 | 0.40943 | 0.0 | 0.84 Other | | 0.03096 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5044.00 ave 5044 max 5044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226926.0 ave 226926 max 226926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226926 Ave neighs/atom = 28.365750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 159863.328975951 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0