# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.8553245961666107*${_u_distance} variable latticeconst_converted equal 2.8553245961666107*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85532459616661 Lattice spacing in x,y,z = 2.85532 2.85532 2.85532 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.5532 28.5532 28.5532) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000300884 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style hybrid/overlay eam/alloy eam/fs pair_coeff * * eam/alloy ./SM_699257350704_000-files/b'FeCrW_d.eam.alloy' Fe pair_coeff * * eam/fs ./SM_699257350704_000-files/b'FeCrW_s.eam.fs' Fe mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23279.1146518723 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1146518723/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1146518723/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1146518723/(1*1*${_u_distance}) variable V0_metal equal 23279.1146518723/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23279.1146518723*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23279.1146518723 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (2) pair eam/fs, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8169.1229 -8169.1229 -8244.8702 -8244.8702 293.15 293.15 23279.115 23279.115 3475.5641 3475.5641 1000 -8088.8378 -8088.8378 -8158.8942 -8158.8942 271.12557 271.12557 23368.501 23368.501 -274.01198 -274.01198 Loop time of 28.2465 on 1 procs for 1000 steps with 2000 atoms Performance: 3.059 ns/day, 7.846 hours/ns, 35.403 timesteps/s 29.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.844 | 27.844 | 27.844 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15333 | 0.15333 | 0.15333 | 0.0 | 0.54 Output | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.00 Modify | 0.23568 | 0.23568 | 0.23568 | 0.0 | 0.83 Other | | 0.01266 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136000 ave 136000 max 136000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136000 Ave neighs/atom = 68 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8088.8378 -8088.8378 -8158.8942 -8158.8942 271.12557 271.12557 23368.501 23368.501 -274.01198 -274.01198 2000 -8088.8251 -8088.8251 -8165.6812 -8165.6812 297.4409 297.4409 23342.714 23342.714 1184.2528 1184.2528 Loop time of 37.6103 on 1 procs for 1000 steps with 2000 atoms Performance: 2.297 ns/day, 10.447 hours/ns, 26.588 timesteps/s 24.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.199 | 37.199 | 37.199 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15621 | 0.15621 | 0.15621 | 0.0 | 0.42 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.21 | 0.21 | 0.21 | 0.0 | 0.56 Other | | 0.04464 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139174 ave 139174 max 139174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139174 Ave neighs/atom = 69.587 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8088.8251 -8088.8251 -8165.6812 -8165.6812 297.4409 297.4409 23342.714 23342.714 1184.2528 1184.2528 3000 -8089.553 -8089.553 -8160.0956 -8160.0956 273.00717 273.00717 23303.776 23303.776 4220.6113 4220.6113 Loop time of 38.3245 on 1 procs for 1000 steps with 2000 atoms Performance: 2.254 ns/day, 10.646 hours/ns, 26.093 timesteps/s 24.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.667 | 37.667 | 37.667 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19588 | 0.19588 | 0.19588 | 0.0 | 0.51 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.38329 | 0.38329 | 0.38329 | 0.0 | 1.00 Other | | 0.07822 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138760 ave 138760 max 138760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138760 Ave neighs/atom = 69.38 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8089.553 -8089.553 -8160.0956 -8160.0956 273.00717 273.00717 23303.776 23303.776 4220.6113 4220.6113 4000 -8088.0254 -8088.0254 -8162.2384 -8162.2384 287.212 287.212 23344.262 23344.262 1535.5768 1535.5768 Loop time of 36.3985 on 1 procs for 1000 steps with 2000 atoms Performance: 2.374 ns/day, 10.111 hours/ns, 27.474 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.991 | 35.991 | 35.991 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034398 | 0.034398 | 0.034398 | 0.0 | 0.09 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.32959 | 0.32959 | 0.32959 | 0.0 | 0.91 Other | | 0.04305 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139252 ave 139252 max 139252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139252 Ave neighs/atom = 69.626 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8088.0254 -8088.0254 -8162.2384 -8162.2384 287.212 287.212 23344.262 23344.262 1535.5768 1535.5768 5000 -8090.2563 -8090.2563 -8165.944 -8165.944 292.91891 292.91891 23332.996 23332.996 2288.5251 2288.5251 Loop time of 36.3052 on 1 procs for 1000 steps with 2000 atoms Performance: 2.380 ns/day, 10.085 hours/ns, 27.544 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.848 | 35.848 | 35.848 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15454 | 0.15454 | 0.15454 | 0.0 | 0.43 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.23927 | 0.23927 | 0.23927 | 0.0 | 0.66 Other | | 0.06319 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138874 ave 138874 max 138874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138874 Ave neighs/atom = 69.437 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 296.135995404251, Press = -394.726694133289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8090.2563 -8090.2563 -8165.944 -8165.944 292.91891 292.91891 23332.996 23332.996 2288.5251 2288.5251 6000 -8087.7508 -8087.7508 -8163.288 -8163.288 292.33684 292.33684 23320.94 23320.94 3053.8422 3053.8422 Loop time of 35.3678 on 1 procs for 1000 steps with 2000 atoms Performance: 2.443 ns/day, 9.824 hours/ns, 28.274 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.991 | 34.991 | 34.991 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12287 | 0.12287 | 0.12287 | 0.0 | 0.35 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.24117 | 0.24117 | 0.24117 | 0.0 | 0.68 Other | | 0.01283 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138647 ave 138647 max 138647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138647 Ave neighs/atom = 69.3235 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.263601375794, Press = -32.5588451764047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8087.7508 -8087.7508 -8163.288 -8163.288 292.33684 292.33684 23320.94 23320.94 3053.8422 3053.8422 7000 -8090.931 -8090.931 -8169.2673 -8169.2673 303.16956 303.16956 23345.309 23345.309 1339.4697 1339.4697 Loop time of 35.8487 on 1 procs for 1000 steps with 2000 atoms Performance: 2.410 ns/day, 9.958 hours/ns, 27.895 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.201 | 35.201 | 35.201 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15399 | 0.15399 | 0.15399 | 0.0 | 0.43 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.48141 | 0.48141 | 0.48141 | 0.0 | 1.34 Other | | 0.0128 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139205 ave 139205 max 139205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139205 Ave neighs/atom = 69.6025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.697869943529, Press = -21.4608397116265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8090.931 -8090.931 -8169.2673 -8169.2673 303.16956 303.16956 23345.309 23345.309 1339.4697 1339.4697 8000 -8089.4156 -8089.4156 -8165.8644 -8165.8644 295.86509 295.86509 23339.977 23339.977 1437.1738 1437.1738 Loop time of 34.6224 on 1 procs for 1000 steps with 2000 atoms Performance: 2.495 ns/day, 9.617 hours/ns, 28.883 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.973 | 33.973 | 33.973 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15297 | 0.15297 | 0.15297 | 0.0 | 0.44 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.42325 | 0.42325 | 0.42325 | 0.0 | 1.22 Other | | 0.07291 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138480 ave 138480 max 138480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138480 Ave neighs/atom = 69.24 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.058323843585, Press = -18.6855996581741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8089.4156 -8089.4156 -8165.8644 -8165.8644 295.86509 295.86509 23339.977 23339.977 1437.1738 1437.1738 9000 -8089.5839 -8089.5839 -8162.9502 -8162.9502 283.93521 283.93521 23324.669 23324.669 2906.317 2906.317 Loop time of 34.3456 on 1 procs for 1000 steps with 2000 atoms Performance: 2.516 ns/day, 9.540 hours/ns, 29.116 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.848 | 33.848 | 33.848 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18317 | 0.18317 | 0.18317 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.30184 | 0.30184 | 0.30184 | 0.0 | 0.88 Other | | 0.01284 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138878 ave 138878 max 138878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138878 Ave neighs/atom = 69.439 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.572037479491, Press = -18.1969289641761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8089.5839 -8089.5839 -8162.9502 -8162.9502 283.93521 283.93521 23324.669 23324.669 2906.317 2906.317 10000 -8088.3842 -8088.3842 -8164.007 -8164.007 292.6681 292.6681 23338.146 23338.146 2382.8267 2382.8267 Loop time of 35.0764 on 1 procs for 1000 steps with 2000 atoms Performance: 2.463 ns/day, 9.743 hours/ns, 28.509 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.577 | 34.577 | 34.577 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12295 | 0.12295 | 0.12295 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.36416 | 0.36416 | 0.36416 | 0.0 | 1.04 Other | | 0.01268 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138800 ave 138800 max 138800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138800 Ave neighs/atom = 69.4 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.992604717658, Press = -14.6927741774292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8088.3842 -8088.3842 -8164.007 -8164.007 292.6681 292.6681 23338.146 23338.146 2382.8267 2382.8267 11000 -8089.1682 -8089.1682 -8164.1947 -8164.1947 290.36016 290.36016 23352.201 23352.201 812.07406 812.07406 Loop time of 34.6531 on 1 procs for 1000 steps with 2000 atoms Performance: 2.493 ns/day, 9.626 hours/ns, 28.857 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.15 | 34.15 | 34.15 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093068 | 0.093068 | 0.093068 | 0.0 | 0.27 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.33701 | 0.33701 | 0.33701 | 0.0 | 0.97 Other | | 0.07305 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138825 ave 138825 max 138825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138825 Ave neighs/atom = 69.4125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.116807428357, Press = -13.6218203451314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8089.1682 -8089.1682 -8164.1947 -8164.1947 290.36016 290.36016 23352.201 23352.201 812.07406 812.07406 12000 -8091.1917 -8091.1917 -8168.6238 -8168.6238 299.66995 299.66995 23354.447 23354.447 706.36333 706.36333 Loop time of 34.4731 on 1 procs for 1000 steps with 2000 atoms Performance: 2.506 ns/day, 9.576 hours/ns, 29.008 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.767 | 33.767 | 33.767 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12303 | 0.12303 | 0.12303 | 0.0 | 0.36 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.48059 | 0.48059 | 0.48059 | 0.0 | 1.39 Other | | 0.1029 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138879 ave 138879 max 138879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138879 Ave neighs/atom = 69.4395 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.329080477628, Press = -10.7381978126046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8091.1917 -8091.1917 -8168.6238 -8168.6238 299.66995 299.66995 23354.447 23354.447 706.36333 706.36333 13000 -8087.1119 -8087.1119 -8161.2079 -8161.2079 286.75925 286.75925 23365.872 23365.872 441.90415 441.90415 Loop time of 34.983 on 1 procs for 1000 steps with 2000 atoms Performance: 2.470 ns/day, 9.718 hours/ns, 28.585 timesteps/s 24.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.456 | 34.456 | 34.456 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12336 | 0.12336 | 0.12336 | 0.0 | 0.35 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.39134 | 0.39134 | 0.39134 | 0.0 | 1.12 Other | | 0.01264 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138411 ave 138411 max 138411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138411 Ave neighs/atom = 69.2055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.218996841583, Press = -8.15702029542164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8087.1119 -8087.1119 -8161.2079 -8161.2079 286.75925 286.75925 23365.872 23365.872 441.90415 441.90415 14000 -8089.0022 -8089.0022 -8165.2086 -8165.2086 294.92669 294.92669 23358.082 23358.082 566.71131 566.71131 Loop time of 35.096 on 1 procs for 1000 steps with 2000 atoms Performance: 2.462 ns/day, 9.749 hours/ns, 28.493 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.48 | 34.48 | 34.48 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033015 | 0.033015 | 0.033015 | 0.0 | 0.09 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.51055 | 0.51055 | 0.51055 | 0.0 | 1.45 Other | | 0.07254 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138935 ave 138935 max 138935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138935 Ave neighs/atom = 69.4675 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.285867281396, Press = -10.2957592331665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8089.0022 -8089.0022 -8165.2086 -8165.2086 294.92669 294.92669 23358.082 23358.082 566.71131 566.71131 15000 -8092.1655 -8092.1655 -8166.5324 -8166.5324 287.80758 287.80758 23376.427 23376.427 -788.21181 -788.21181 Loop time of 34.5302 on 1 procs for 1000 steps with 2000 atoms Performance: 2.502 ns/day, 9.592 hours/ns, 28.960 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.034 | 34.034 | 34.034 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092788 | 0.092788 | 0.092788 | 0.0 | 0.27 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.39088 | 0.39088 | 0.39088 | 0.0 | 1.13 Other | | 0.01252 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138768 ave 138768 max 138768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138768 Ave neighs/atom = 69.384 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.087321399245, Press = -11.831311975869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8092.1655 -8092.1655 -8166.5324 -8166.5324 287.80758 287.80758 23376.427 23376.427 -788.21181 -788.21181 16000 -8090.9318 -8090.9318 -8163.7085 -8163.7085 281.65345 281.65345 23395.607 23395.607 -2001.4326 -2001.4326 Loop time of 35.0236 on 1 procs for 1000 steps with 2000 atoms Performance: 2.467 ns/day, 9.729 hours/ns, 28.552 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.406 | 34.406 | 34.406 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21335 | 0.21335 | 0.21335 | 0.0 | 0.61 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.36085 | 0.36085 | 0.36085 | 0.0 | 1.03 Other | | 0.04283 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138468 ave 138468 max 138468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138468 Ave neighs/atom = 69.234 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.17105947627, Press = -7.47082571702167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8090.9318 -8090.9318 -8163.7085 -8163.7085 281.65345 281.65345 23395.607 23395.607 -2001.4326 -2001.4326 17000 -8087.6753 -8087.6753 -8164.8882 -8164.8882 298.82184 298.82184 23389.849 23389.849 -1746.8306 -1746.8306 Loop time of 35.2043 on 1 procs for 1000 steps with 2000 atoms Performance: 2.454 ns/day, 9.779 hours/ns, 28.406 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.556 | 34.556 | 34.556 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30369 | 0.30369 | 0.30369 | 0.0 | 0.86 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.27176 | 0.27176 | 0.27176 | 0.0 | 0.77 Other | | 0.07309 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138503 ave 138503 max 138503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138503 Ave neighs/atom = 69.2515 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.142055375464, Press = -1.60189944247412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8087.6753 -8087.6753 -8164.8882 -8164.8882 298.82184 298.82184 23389.849 23389.849 -1746.8306 -1746.8306 18000 -8088.4089 -8088.4089 -8164.5719 -8164.5719 294.75895 294.75895 23354.668 23354.668 1042.2748 1042.2748 Loop time of 34.5323 on 1 procs for 1000 steps with 2000 atoms Performance: 2.502 ns/day, 9.592 hours/ns, 28.958 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.827 | 33.827 | 33.827 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15263 | 0.15263 | 0.15263 | 0.0 | 0.44 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.42003 | 0.42003 | 0.42003 | 0.0 | 1.22 Other | | 0.1327 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138553 ave 138553 max 138553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138553 Ave neighs/atom = 69.2765 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.282737095452, Press = -2.46901237649662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8088.4089 -8088.4089 -8164.5719 -8164.5719 294.75895 294.75895 23354.668 23354.668 1042.2748 1042.2748 19000 -8090.794 -8090.794 -8165.9839 -8165.9839 290.99265 290.99265 23349.867 23349.867 1371.1461 1371.1461 Loop time of 34.769 on 1 procs for 1000 steps with 2000 atoms Performance: 2.485 ns/day, 9.658 hours/ns, 28.761 timesteps/s 24.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.213 | 34.213 | 34.213 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18271 | 0.18271 | 0.18271 | 0.0 | 0.53 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.30063 | 0.30063 | 0.30063 | 0.0 | 0.86 Other | | 0.07249 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138730 ave 138730 max 138730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138730 Ave neighs/atom = 69.365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.127707790267, Press = -1.19987440994998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8090.794 -8090.794 -8165.9839 -8165.9839 290.99265 290.99265 23349.867 23349.867 1371.1461 1371.1461 20000 -8088.8 -8088.8 -8164.573 -8164.573 293.24916 293.24916 23326.338 23326.338 2433.1232 2433.1232 Loop time of 34.4228 on 1 procs for 1000 steps with 2000 atoms Performance: 2.510 ns/day, 9.562 hours/ns, 29.051 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.045 | 34.045 | 34.045 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092495 | 0.092495 | 0.092495 | 0.0 | 0.27 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.2726 | 0.2726 | 0.2726 | 0.0 | 0.79 Other | | 0.01265 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138663 ave 138663 max 138663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138663 Ave neighs/atom = 69.3315 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.169837039882, Press = -3.48903704025969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8088.8 -8088.8 -8164.573 -8164.573 293.24916 293.24916 23326.338 23326.338 2433.1232 2433.1232 21000 -8091.4242 -8091.4242 -8167.3935 -8167.3935 294.00881 294.00881 23328.7 23328.7 2210.7372 2210.7372 Loop time of 34.2685 on 1 procs for 1000 steps with 2000 atoms Performance: 2.521 ns/day, 9.519 hours/ns, 29.181 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.813 | 33.813 | 33.813 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032235 | 0.032235 | 0.032235 | 0.0 | 0.09 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.41092 | 0.41092 | 0.41092 | 0.0 | 1.20 Other | | 0.0124 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138921 ave 138921 max 138921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138921 Ave neighs/atom = 69.4605 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.025551245677, Press = -7.26717710695143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8091.4242 -8091.4242 -8167.3935 -8167.3935 294.00881 294.00881 23328.7 23328.7 2210.7372 2210.7372 22000 -8088.8081 -8088.8081 -8164.1589 -8164.1589 291.61553 291.61553 23379.479 23379.479 -939.53352 -939.53352 Loop time of 34.4457 on 1 procs for 1000 steps with 2000 atoms Performance: 2.508 ns/day, 9.568 hours/ns, 29.031 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.83 | 33.83 | 33.83 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11255 | 0.11255 | 0.11255 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.46041 | 0.46041 | 0.46041 | 0.0 | 1.34 Other | | 0.04262 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138788 ave 138788 max 138788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138788 Ave neighs/atom = 69.394 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.212453631347, Press = -6.04026698343875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8088.8081 -8088.8081 -8164.1589 -8164.1589 291.61553 291.61553 23379.479 23379.479 -939.53352 -939.53352 23000 -8088.8333 -8088.8333 -8165.0411 -8165.0411 294.93217 294.93217 23387.123 23387.123 -1605.4672 -1605.4672 Loop time of 34.2528 on 1 procs for 1000 steps with 2000 atoms Performance: 2.522 ns/day, 9.515 hours/ns, 29.195 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.607 | 33.607 | 33.607 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18283 | 0.18283 | 0.18283 | 0.0 | 0.53 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.36047 | 0.36047 | 0.36047 | 0.0 | 1.05 Other | | 0.1026 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138682 ave 138682 max 138682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138682 Ave neighs/atom = 69.341 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.23998547309, Press = -2.89681620733691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8088.8333 -8088.8333 -8165.0411 -8165.0411 294.93217 294.93217 23387.123 23387.123 -1605.4672 -1605.4672 24000 -8092.4546 -8092.4546 -8165.7958 -8165.7958 283.83779 283.83779 23371.227 23371.227 -376.71598 -376.71598 Loop time of 34.4361 on 1 procs for 1000 steps with 2000 atoms Performance: 2.509 ns/day, 9.566 hours/ns, 29.039 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.76 | 33.76 | 33.76 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1231 | 0.1231 | 0.1231 | 0.0 | 0.36 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.4804 | 0.4804 | 0.4804 | 0.0 | 1.40 Other | | 0.07255 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138560 ave 138560 max 138560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138560 Ave neighs/atom = 69.28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.270567993583, Press = -0.8340043584339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8092.4546 -8092.4546 -8165.7958 -8165.7958 283.83779 283.83779 23371.227 23371.227 -376.71598 -376.71598 25000 -8087.7741 -8087.7741 -8165.4683 -8165.4683 300.68459 300.68459 23353.166 23353.166 983.3301 983.3301 Loop time of 33.4322 on 1 procs for 1000 steps with 2000 atoms Performance: 2.584 ns/day, 9.287 hours/ns, 29.911 timesteps/s 26.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.745 | 32.745 | 32.745 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062891 | 0.062891 | 0.062891 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.56174 | 0.56174 | 0.56174 | 0.0 | 1.68 Other | | 0.06269 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138580 ave 138580 max 138580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138580 Ave neighs/atom = 69.29 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.246027872376, Press = 0.250910699890047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8087.7741 -8087.7741 -8165.4683 -8165.4683 300.68459 300.68459 23353.166 23353.166 983.3301 983.3301 26000 -8091.0098 -8091.0098 -8164.0898 -8164.0898 282.82703 282.82703 23289.312 23289.312 5122.2848 5122.2848 Loop time of 32.2895 on 1 procs for 1000 steps with 2000 atoms Performance: 2.676 ns/day, 8.969 hours/ns, 30.970 timesteps/s 26.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.763 | 31.763 | 31.763 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19312 | 0.19312 | 0.19312 | 0.0 | 0.60 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.32086 | 0.32086 | 0.32086 | 0.0 | 0.99 Other | | 0.01265 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5466 ave 5466 max 5466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138742 ave 138742 max 138742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138742 Ave neighs/atom = 69.371 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.254715885838, Press = 0.0733999522812858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8091.0098 -8091.0098 -8164.0898 -8164.0898 282.82703 282.82703 23289.312 23289.312 5122.2848 5122.2848 27000 -8088.4565 -8088.4565 -8165.593 -8165.593 298.52611 298.52611 23326.41 23326.41 2689.8693 2689.8693 Loop time of 32.9881 on 1 procs for 1000 steps with 2000 atoms Performance: 2.619 ns/day, 9.163 hours/ns, 30.314 timesteps/s 26.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.471 | 32.471 | 32.471 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14284 | 0.14284 | 0.14284 | 0.0 | 0.43 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.29101 | 0.29101 | 0.29101 | 0.0 | 0.88 Other | | 0.08277 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139183 ave 139183 max 139183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139183 Ave neighs/atom = 69.5915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.283166765009, Press = -3.7002366366388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8088.4565 -8088.4565 -8165.593 -8165.593 298.52611 298.52611 23326.41 23326.41 2689.8693 2689.8693 28000 -8091.1554 -8091.1554 -8167.9049 -8167.9049 297.0285 297.0285 23356.494 23356.494 372.78635 372.78635 Loop time of 33.8421 on 1 procs for 1000 steps with 2000 atoms Performance: 2.553 ns/day, 9.401 hours/ns, 29.549 timesteps/s 25.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.266 | 33.266 | 33.266 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12286 | 0.12286 | 0.12286 | 0.0 | 0.36 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.38095 | 0.38095 | 0.38095 | 0.0 | 1.13 Other | | 0.07273 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138900 ave 138900 max 138900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138900 Ave neighs/atom = 69.45 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.339106905317, Press = -3.00397919837098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8091.1554 -8091.1554 -8167.9049 -8167.9049 297.0285 297.0285 23356.494 23356.494 372.78635 372.78635 29000 -8086.8184 -8086.8184 -8164.2443 -8164.2443 299.64612 299.64612 23366.62 23366.62 212.15636 212.15636 Loop time of 32.8387 on 1 procs for 1000 steps with 2000 atoms Performance: 2.631 ns/day, 9.122 hours/ns, 30.452 timesteps/s 26.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.362 | 32.362 | 32.362 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062789 | 0.062789 | 0.062789 | 0.0 | 0.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.40117 | 0.40117 | 0.40117 | 0.0 | 1.22 Other | | 0.01242 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138556 ave 138556 max 138556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138556 Ave neighs/atom = 69.278 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.344257642998, Press = -2.3345898302221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8086.8184 -8086.8184 -8164.2443 -8164.2443 299.64612 299.64612 23366.62 23366.62 212.15636 212.15636 30000 -8091.5947 -8091.5947 -8166.1328 -8166.1328 288.47012 288.47012 23358.488 23358.488 151.96917 151.96917 Loop time of 33.6182 on 1 procs for 1000 steps with 2000 atoms Performance: 2.570 ns/day, 9.338 hours/ns, 29.746 timesteps/s 25.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.912 | 32.912 | 32.912 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11276 | 0.11276 | 0.11276 | 0.0 | 0.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.52086 | 0.52086 | 0.52086 | 0.0 | 1.55 Other | | 0.07267 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138780 ave 138780 max 138780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138780 Ave neighs/atom = 69.39 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.345418723394, Press = -0.473216000608324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8091.5947 -8091.5947 -8166.1328 -8166.1328 288.47012 288.47012 23358.488 23358.488 151.96917 151.96917 31000 -8088.968 -8088.968 -8165.5143 -8165.5143 296.24206 296.24206 23342.515 23342.515 1329.6998 1329.6998 Loop time of 32.3255 on 1 procs for 1000 steps with 2000 atoms Performance: 2.673 ns/day, 8.979 hours/ns, 30.935 timesteps/s 26.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.795 | 31.795 | 31.795 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072201 | 0.072201 | 0.072201 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.32594 | 0.32594 | 0.32594 | 0.0 | 1.01 Other | | 0.1326 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138677 ave 138677 max 138677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138677 Ave neighs/atom = 69.3385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.387034208334, Press = -0.360354361273811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8088.968 -8088.968 -8165.5143 -8165.5143 296.24206 296.24206 23342.515 23342.515 1329.6998 1329.6998 32000 -8088.4163 -8088.4163 -8163.3827 -8163.3827 290.12789 290.12789 23325.138 23325.138 2926.3091 2926.3091 Loop time of 32.0695 on 1 procs for 1000 steps with 2000 atoms Performance: 2.694 ns/day, 8.908 hours/ns, 31.182 timesteps/s 26.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.613 | 31.613 | 31.613 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062581 | 0.062581 | 0.062581 | 0.0 | 0.20 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.38158 | 0.38158 | 0.38158 | 0.0 | 1.19 Other | | 0.01254 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138753 ave 138753 max 138753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138753 Ave neighs/atom = 69.3765 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.39901334935, Press = -1.6519374657907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8088.4163 -8088.4163 -8163.3827 -8163.3827 290.12789 290.12789 23325.138 23325.138 2926.3091 2926.3091 33000 -8090.9366 -8090.9366 -8165.7978 -8165.7978 289.72056 289.72056 23337.685 23337.685 1694.7672 1694.7672 Loop time of 31.674 on 1 procs for 1000 steps with 2000 atoms Performance: 2.728 ns/day, 8.798 hours/ns, 31.572 timesteps/s 27.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.179 | 31.179 | 31.179 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12263 | 0.12263 | 0.12263 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.34032 | 0.34032 | 0.34032 | 0.0 | 1.07 Other | | 0.03242 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139038 ave 139038 max 139038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139038 Ave neighs/atom = 69.519 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.450370458708, Press = -3.39223796906628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8090.9366 -8090.9366 -8165.7978 -8165.7978 289.72056 289.72056 23337.685 23337.685 1694.7672 1694.7672 34000 -8090.3974 -8090.3974 -8164.7636 -8164.7636 287.80476 287.80476 23371.181 23371.181 -197.5253 -197.5253 Loop time of 32.6703 on 1 procs for 1000 steps with 2000 atoms Performance: 2.645 ns/day, 9.075 hours/ns, 30.609 timesteps/s 26.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.012 | 32.012 | 32.012 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14265 | 0.14265 | 0.14265 | 0.0 | 0.44 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.45259 | 0.45259 | 0.45259 | 0.0 | 1.39 Other | | 0.06258 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138821 ave 138821 max 138821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138821 Ave neighs/atom = 69.4105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.536410893613, Press = -2.43932388615323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8090.3974 -8090.3974 -8164.7636 -8164.7636 287.80476 287.80476 23371.181 23371.181 -197.5253 -197.5253 35000 -8089.0313 -8089.0313 -8164.795 -8164.795 293.21339 293.21339 23378.783 23378.783 -916.56467 -916.56467 Loop time of 31.6504 on 1 procs for 1000 steps with 2000 atoms Performance: 2.730 ns/day, 8.792 hours/ns, 31.595 timesteps/s 27.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.215 | 31.215 | 31.215 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052306 | 0.052306 | 0.052306 | 0.0 | 0.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.37058 | 0.37058 | 0.37058 | 0.0 | 1.17 Other | | 0.01261 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138574 ave 138574 max 138574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138574 Ave neighs/atom = 69.287 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.60013517572, Press = -1.74689626544963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8089.0313 -8089.0313 -8164.795 -8164.795 293.21339 293.21339 23378.783 23378.783 -916.56467 -916.56467 36000 -8089.4617 -8089.4617 -8165.0852 -8165.0852 292.67084 292.67084 23358.527 23358.527 118.68412 118.68412 Loop time of 32.3403 on 1 procs for 1000 steps with 2000 atoms Performance: 2.672 ns/day, 8.983 hours/ns, 30.921 timesteps/s 26.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.805 | 31.805 | 31.805 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14268 | 0.14268 | 0.14268 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28009 | 0.28009 | 0.28009 | 0.0 | 0.87 Other | | 0.1126 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138641 ave 138641 max 138641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138641 Ave neighs/atom = 69.3205 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.596821098912, Press = -0.754588353755435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8089.4617 -8089.4617 -8165.0852 -8165.0852 292.67084 292.67084 23358.527 23358.527 118.68412 118.68412 37000 -8085.6185 -8085.6185 -8162.4653 -8162.4653 297.4053 297.4053 23358.121 23358.121 696.38467 696.38467 Loop time of 31.2439 on 1 procs for 1000 steps with 2000 atoms Performance: 2.765 ns/day, 8.679 hours/ns, 32.006 timesteps/s 27.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.768 | 30.768 | 30.768 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17242 | 0.17242 | 0.17242 | 0.0 | 0.55 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.26098 | 0.26098 | 0.26098 | 0.0 | 0.84 Other | | 0.04262 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138729 ave 138729 max 138729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138729 Ave neighs/atom = 69.3645 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.666656641627, Press = -1.04784645886189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8085.6185 -8085.6185 -8162.4653 -8162.4653 297.4053 297.4053 23358.121 23358.121 696.38467 696.38467 38000 -8090.0795 -8090.0795 -8165.7096 -8165.7096 292.69617 292.69617 23353.866 23353.866 818.54211 818.54211 Loop time of 31.5976 on 1 procs for 1000 steps with 2000 atoms Performance: 2.734 ns/day, 8.777 hours/ns, 31.648 timesteps/s 27.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.091 | 31.091 | 31.091 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062705 | 0.062705 | 0.062705 | 0.0 | 0.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.40097 | 0.40097 | 0.40097 | 0.0 | 1.27 Other | | 0.04253 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138732 ave 138732 max 138732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138732 Ave neighs/atom = 69.366 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.707152561602, Press = -1.78220045311356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8090.0795 -8090.0795 -8165.7096 -8165.7096 292.69617 292.69617 23353.866 23353.866 818.54211 818.54211 39000 -8087.3041 -8087.3041 -8165.3452 -8165.3452 302.02719 302.02719 23349.918 23349.918 1039.6074 1039.6074 Loop time of 30.3508 on 1 procs for 1000 steps with 2000 atoms Performance: 2.847 ns/day, 8.431 hours/ns, 32.948 timesteps/s 28.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.877 | 29.877 | 29.877 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11248 | 0.11248 | 0.11248 | 0.0 | 0.37 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.3288 | 0.3288 | 0.3288 | 0.0 | 1.08 Other | | 0.03249 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138655 ave 138655 max 138655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138655 Ave neighs/atom = 69.3275 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.802562937585, Press = -1.94819473050847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8087.3041 -8087.3041 -8165.3452 -8165.3452 302.02719 302.02719 23349.918 23349.918 1039.6074 1039.6074 40000 -8092.7931 -8092.7931 -8165.9858 -8165.9858 283.26297 283.26297 23346.816 23346.816 1013.9499 1013.9499 Loop time of 30.8982 on 1 procs for 1000 steps with 2000 atoms Performance: 2.796 ns/day, 8.583 hours/ns, 32.364 timesteps/s 27.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.261 | 30.261 | 30.261 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12278 | 0.12278 | 0.12278 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.48165 | 0.48165 | 0.48165 | 0.0 | 1.56 Other | | 0.03276 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138708 ave 138708 max 138708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138708 Ave neighs/atom = 69.354 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.77871344322, Press = -4.08356964264212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8092.7931 -8092.7931 -8165.9858 -8165.9858 283.26297 283.26297 23346.816 23346.816 1013.9499 1013.9499 41000 -8088.3833 -8088.3833 -8163.2761 -8163.2761 289.84307 289.84307 23386.695 23386.695 -1201.6322 -1201.6322 Loop time of 29.2375 on 1 procs for 1000 steps with 2000 atoms Performance: 2.955 ns/day, 8.122 hours/ns, 34.203 timesteps/s 29.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.865 | 28.865 | 28.865 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032153 | 0.032153 | 0.032153 | 0.0 | 0.11 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23785 | 0.23785 | 0.23785 | 0.0 | 0.81 Other | | 0.1028 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138727 ave 138727 max 138727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138727 Ave neighs/atom = 69.3635 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.744657100506, Press = -3.33919431512855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8088.3833 -8088.3833 -8163.2761 -8163.2761 289.84307 289.84307 23386.695 23386.695 -1201.6322 -1201.6322 42000 -8091.8773 -8091.8773 -8167.1962 -8167.1962 291.49176 291.49176 23369.554 23369.554 -372.79585 -372.79585 Loop time of 29.3279 on 1 procs for 1000 steps with 2000 atoms Performance: 2.946 ns/day, 8.147 hours/ns, 34.097 timesteps/s 29.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.941 | 28.941 | 28.941 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052747 | 0.052747 | 0.052747 | 0.0 | 0.18 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.30159 | 0.30159 | 0.30159 | 0.0 | 1.03 Other | | 0.03273 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138578 ave 138578 max 138578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138578 Ave neighs/atom = 69.289 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.689158857077, Press = -1.0792921179573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8091.8773 -8091.8773 -8167.1962 -8167.1962 291.49176 291.49176 23369.554 23369.554 -372.79585 -372.79585 43000 -8090.4835 -8090.4835 -8166.0792 -8166.0792 292.56338 292.56338 23361.946 23361.946 154.72072 154.72072 Loop time of 29.8719 on 1 procs for 1000 steps with 2000 atoms Performance: 2.892 ns/day, 8.298 hours/ns, 33.476 timesteps/s 29.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.476 | 29.476 | 29.476 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06242 | 0.06242 | 0.06242 | 0.0 | 0.21 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27053 | 0.27053 | 0.27053 | 0.0 | 0.91 Other | | 0.06254 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138532 ave 138532 max 138532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138532 Ave neighs/atom = 69.266 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.709633204196, Press = -1.0137895623782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8090.4835 -8090.4835 -8166.0792 -8166.0792 292.56338 292.56338 23361.946 23361.946 154.72072 154.72072 44000 -8089.1075 -8089.1075 -8165.1026 -8165.1026 294.10905 294.10905 23365.423 23365.423 104.48535 104.48535 Loop time of 29.7894 on 1 procs for 1000 steps with 2000 atoms Performance: 2.900 ns/day, 8.275 hours/ns, 33.569 timesteps/s 29.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.493 | 29.493 | 29.493 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032472 | 0.032472 | 0.032472 | 0.0 | 0.11 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25116 | 0.25116 | 0.25116 | 0.0 | 0.84 Other | | 0.01258 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138682 ave 138682 max 138682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138682 Ave neighs/atom = 69.341 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.700757761346, Press = -1.05159105353302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8089.1075 -8089.1075 -8165.1026 -8165.1026 294.10905 294.10905 23365.423 23365.423 104.48535 104.48535 45000 -8091.3795 -8091.3795 -8166.5921 -8166.5921 291.08025 291.08025 23358.17 23358.17 384.36919 384.36919 Loop time of 29.0919 on 1 procs for 1000 steps with 2000 atoms Performance: 2.970 ns/day, 8.081 hours/ns, 34.374 timesteps/s 29.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.695 | 28.695 | 28.695 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092367 | 0.092367 | 0.092367 | 0.0 | 0.32 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.26237 | 0.26237 | 0.26237 | 0.0 | 0.90 Other | | 0.04253 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138606 ave 138606 max 138606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138606 Ave neighs/atom = 69.303 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.723408246568, Press = -1.17491365310232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8091.3795 -8091.3795 -8166.5921 -8166.5921 291.08025 291.08025 23358.17 23358.17 384.36919 384.36919 46000 -8088.6236 -8088.6236 -8164.1384 -8164.1384 292.24995 292.24995 23349.925 23349.925 1376.7144 1376.7144 Loop time of 29.5075 on 1 procs for 1000 steps with 2000 atoms Performance: 2.928 ns/day, 8.197 hours/ns, 33.890 timesteps/s 29.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.061 | 29.061 | 29.061 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16298 | 0.16298 | 0.16298 | 0.0 | 0.55 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.24075 | 0.24075 | 0.24075 | 0.0 | 0.82 Other | | 0.04277 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138618 ave 138618 max 138618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138618 Ave neighs/atom = 69.309 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.74639950397, Press = -0.948506819241962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8088.6236 -8088.6236 -8164.1384 -8164.1384 292.24995 292.24995 23349.925 23349.925 1376.7144 1376.7144 47000 -8087.4913 -8087.4913 -8163.4963 -8163.4963 294.14734 294.14734 23339.957 23339.957 1907.5712 1907.5712 Loop time of 28.2303 on 1 procs for 1000 steps with 2000 atoms Performance: 3.061 ns/day, 7.842 hours/ns, 35.423 timesteps/s 30.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.736 | 27.736 | 27.736 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10297 | 0.10297 | 0.10297 | 0.0 | 0.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.35846 | 0.35846 | 0.35846 | 0.0 | 1.27 Other | | 0.03262 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138713 ave 138713 max 138713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138713 Ave neighs/atom = 69.3565 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.734810604197, Press = -1.34772055678675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8087.4913 -8087.4913 -8163.4963 -8163.4963 294.14734 294.14734 23339.957 23339.957 1907.5712 1907.5712 48000 -8087.6987 -8087.6987 -8163.9769 -8163.9769 295.20443 295.20443 23338.756 23338.756 1614.1928 1614.1928 Loop time of 28.3468 on 1 procs for 1000 steps with 2000 atoms Performance: 3.048 ns/day, 7.874 hours/ns, 35.277 timesteps/s 30.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.83 | 27.83 | 27.83 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11264 | 0.11264 | 0.11264 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.34091 | 0.34091 | 0.34091 | 0.0 | 1.20 Other | | 0.06283 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138915 ave 138915 max 138915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138915 Ave neighs/atom = 69.4575 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.765907015333, Press = -3.14803737735032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8087.6987 -8087.6987 -8163.9769 -8163.9769 295.20443 295.20443 23338.756 23338.756 1614.1928 1614.1928 49000 -8091.4963 -8091.4963 -8169.131 -8169.131 300.45432 300.45432 23371.262 23371.262 -429.5175 -429.5175 Loop time of 28.5491 on 1 procs for 1000 steps with 2000 atoms Performance: 3.026 ns/day, 7.930 hours/ns, 35.027 timesteps/s 30.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.132 | 28.132 | 28.132 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092974 | 0.092974 | 0.092974 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.31129 | 0.31129 | 0.31129 | 0.0 | 1.09 Other | | 0.01263 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138857 ave 138857 max 138857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138857 Ave neighs/atom = 69.4285 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.743966128911, Press = -2.42983669235595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8091.4963 -8091.4963 -8169.131 -8169.131 300.45432 300.45432 23371.262 23371.262 -429.5175 -429.5175 50000 -8090.8183 -8090.8183 -8168.1416 -8168.1416 299.24907 299.24907 23377.569 23377.569 -1247.8135 -1247.8135 Loop time of 27.9325 on 1 procs for 1000 steps with 2000 atoms Performance: 3.093 ns/day, 7.759 hours/ns, 35.801 timesteps/s 30.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.464 | 27.464 | 27.464 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11257 | 0.11257 | 0.11257 | 0.0 | 0.40 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.30336 | 0.30336 | 0.30336 | 0.0 | 1.09 Other | | 0.05267 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138413 ave 138413 max 138413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138413 Ave neighs/atom = 69.2065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.751562833202, Press = -1.03155505826866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8090.8183 -8090.8183 -8168.1416 -8168.1416 299.24907 299.24907 23377.569 23377.569 -1247.8135 -1247.8135 51000 -8085.0284 -8085.0284 -8163.6875 -8163.6875 304.41878 304.41878 23381.585 23381.585 -935.4363 -935.4363 Loop time of 24.9957 on 1 procs for 1000 steps with 2000 atoms Performance: 3.457 ns/day, 6.943 hours/ns, 40.007 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.721 | 24.721 | 24.721 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072129 | 0.072129 | 0.072129 | 0.0 | 0.29 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16983 | 0.16983 | 0.16983 | 0.0 | 0.68 Other | | 0.03257 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138428 ave 138428 max 138428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138428 Ave neighs/atom = 69.214 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.793170679553, Press = -1.63246615925911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8085.0284 -8085.0284 -8163.6875 -8163.6875 304.41878 304.41878 23381.585 23381.585 -935.4363 -935.4363 52000 -8089.0697 -8089.0697 -8164.3201 -8164.3201 291.22668 291.22668 23382.452 23382.452 -1265.7428 -1265.7428 Loop time of 23.9862 on 1 procs for 1000 steps with 2000 atoms Performance: 3.602 ns/day, 6.663 hours/ns, 41.691 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.513 | 23.513 | 23.513 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057675 | 0.057675 | 0.057675 | 0.0 | 0.24 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.38263 | 0.38263 | 0.38263 | 0.0 | 1.60 Other | | 0.03246 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138733 ave 138733 max 138733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138733 Ave neighs/atom = 69.3665 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.823275263512, Press = -0.632509973541312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8089.0697 -8089.0697 -8164.3201 -8164.3201 291.22668 291.22668 23382.452 23382.452 -1265.7428 -1265.7428 53000 -8088.3765 -8088.3765 -8165.0969 -8165.0969 296.91609 296.91609 23390.05 23390.05 -1928.0078 -1928.0078 Loop time of 24.9763 on 1 procs for 1000 steps with 2000 atoms Performance: 3.459 ns/day, 6.938 hours/ns, 40.038 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.54 | 24.54 | 24.54 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11254 | 0.11254 | 0.11254 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29145 | 0.29145 | 0.29145 | 0.0 | 1.17 Other | | 0.03253 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138609 ave 138609 max 138609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138609 Ave neighs/atom = 69.3045 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.894867436474, Press = 0.0389631295037439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8088.3765 -8088.3765 -8165.0969 -8165.0969 296.91609 296.91609 23390.05 23390.05 -1928.0078 -1928.0078 54000 -8086.6753 -8086.6753 -8163.2222 -8163.2222 296.24443 296.24443 23370.096 23370.096 -463.13949 -463.13949 Loop time of 24.4282 on 1 procs for 1000 steps with 2000 atoms Performance: 3.537 ns/day, 6.786 hours/ns, 40.936 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.094 | 24.094 | 24.094 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052253 | 0.052253 | 0.052253 | 0.0 | 0.21 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.2493 | 0.2493 | 0.2493 | 0.0 | 1.02 Other | | 0.03246 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138526 ave 138526 max 138526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138526 Ave neighs/atom = 69.263 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.898329460397, Press = 0.53704976336679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8086.6753 -8086.6753 -8163.2222 -8163.2222 296.24443 296.24443 23370.096 23370.096 -463.13949 -463.13949 55000 -8090.508 -8090.508 -8164.2181 -8164.2181 285.26544 285.26544 23338.29 23338.29 1626.9342 1626.9342 Loop time of 24.6409 on 1 procs for 1000 steps with 2000 atoms Performance: 3.506 ns/day, 6.845 hours/ns, 40.583 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.406 | 24.406 | 24.406 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032446 | 0.032446 | 0.032446 | 0.0 | 0.13 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.1902 | 0.1902 | 0.1902 | 0.0 | 0.77 Other | | 0.01242 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138720 ave 138720 max 138720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138720 Ave neighs/atom = 69.36 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.939051941289, Press = 0.0683373226287753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8090.508 -8090.508 -8164.2181 -8164.2181 285.26544 285.26544 23338.29 23338.29 1626.9342 1626.9342 56000 -8086.8499 -8086.8499 -8164.0917 -8164.0917 298.93363 298.93363 23355.269 23355.269 421.09774 421.09774 Loop time of 24.4138 on 1 procs for 1000 steps with 2000 atoms Performance: 3.539 ns/day, 6.782 hours/ns, 40.960 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.897 | 23.897 | 23.897 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11253 | 0.11253 | 0.11253 | 0.0 | 0.46 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.35175 | 0.35175 | 0.35175 | 0.0 | 1.44 Other | | 0.05258 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138944 ave 138944 max 138944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138944 Ave neighs/atom = 69.472 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.987859140496, Press = -0.991737774372941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8086.8499 -8086.8499 -8164.0917 -8164.0917 298.93363 298.93363 23355.269 23355.269 421.09774 421.09774 57000 -8090.5529 -8090.5529 -8165.5866 -8165.5866 290.38828 290.38828 23361.188 23361.188 81.361994 81.361994 Loop time of 23.7258 on 1 procs for 1000 steps with 2000 atoms Performance: 3.642 ns/day, 6.590 hours/ns, 42.148 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.32 | 23.32 | 23.32 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072821 | 0.072821 | 0.072821 | 0.0 | 0.31 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.32001 | 0.32001 | 0.32001 | 0.0 | 1.35 Other | | 0.0124 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138897 ave 138897 max 138897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138897 Ave neighs/atom = 69.4485 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.037391003865, Press = -0.565353180641084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8090.5529 -8090.5529 -8165.5866 -8165.5866 290.38828 290.38828 23361.188 23361.188 81.361994 81.361994 58000 -8087.4756 -8087.4756 -8163.485 -8163.485 294.16453 294.16453 23362.67 23362.67 128.92564 128.92564 Loop time of 21.4349 on 1 procs for 1000 steps with 2000 atoms Performance: 4.031 ns/day, 5.954 hours/ns, 46.653 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.078 | 21.078 | 21.078 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18261 | 0.18261 | 0.18261 | 0.0 | 0.85 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.15172 | 0.15172 | 0.15172 | 0.0 | 0.71 Other | | 0.02267 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138728 ave 138728 max 138728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138728 Ave neighs/atom = 69.364 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.059649864217, Press = -0.798970359365106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8087.4756 -8087.4756 -8163.485 -8163.485 294.16453 294.16453 23362.67 23362.67 128.92564 128.92564 59000 -8088.9902 -8088.9902 -8165.5531 -8165.5531 296.30626 296.30626 23383.136 23383.136 -1444.884 -1444.884 Loop time of 22.7861 on 1 procs for 1000 steps with 2000 atoms Performance: 3.792 ns/day, 6.329 hours/ns, 43.886 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.41 | 22.41 | 22.41 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11235 | 0.11235 | 0.11235 | 0.0 | 0.49 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25088 | 0.25088 | 0.25088 | 0.0 | 1.10 Other | | 0.01247 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138773 ave 138773 max 138773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138773 Ave neighs/atom = 69.3865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.044503318206, Press = -0.515415649245036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8088.9902 -8088.9902 -8165.5531 -8165.5531 296.30626 296.30626 23383.136 23383.136 -1444.884 -1444.884 60000 -8090.654 -8090.654 -8164.4233 -8164.4233 285.49497 285.49497 23355.622 23355.622 499.16233 499.16233 Loop time of 24.2879 on 1 procs for 1000 steps with 2000 atoms Performance: 3.557 ns/day, 6.747 hours/ns, 41.173 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.893 | 23.893 | 23.893 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072109 | 0.072109 | 0.072109 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27003 | 0.27003 | 0.27003 | 0.0 | 1.11 Other | | 0.05274 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138522 ave 138522 max 138522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138522 Ave neighs/atom = 69.261 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.074353778492, Press = -0.258401163965798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8090.654 -8090.654 -8164.4233 -8164.4233 285.49497 285.49497 23355.622 23355.622 499.16233 499.16233 61000 -8086.9327 -8086.9327 -8164.6303 -8164.6303 300.6976 300.6976 23346.719 23346.719 1464.0324 1464.0324 Loop time of 23.2948 on 1 procs for 1000 steps with 2000 atoms Performance: 3.709 ns/day, 6.471 hours/ns, 42.928 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.809 | 22.809 | 22.809 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1526 | 0.1526 | 0.1526 | 0.0 | 0.66 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.30056 | 0.30056 | 0.30056 | 0.0 | 1.29 Other | | 0.03258 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138678 ave 138678 max 138678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138678 Ave neighs/atom = 69.339 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.102331416808, Press = -0.311613412119315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8086.9327 -8086.9327 -8164.6303 -8164.6303 300.6976 300.6976 23346.719 23346.719 1464.0324 1464.0324 62000 -8090.8229 -8090.8229 -8165.0536 -8165.0536 287.2802 287.2802 23317.108 23317.108 3128.3573 3128.3573 Loop time of 22.8262 on 1 procs for 1000 steps with 2000 atoms Performance: 3.785 ns/day, 6.341 hours/ns, 43.809 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.49 | 22.49 | 22.49 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1125 | 0.1125 | 0.1125 | 0.0 | 0.49 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19106 | 0.19106 | 0.19106 | 0.0 | 0.84 Other | | 0.03253 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138704 ave 138704 max 138704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138704 Ave neighs/atom = 69.352 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.136312600146, Press = -0.71279427652568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8090.8229 -8090.8229 -8165.0536 -8165.0536 287.2802 287.2802 23317.108 23317.108 3128.3573 3128.3573 63000 -8086.2845 -8086.2845 -8162.5329 -8162.5329 295.08896 295.08896 23332.997 23332.997 2336.2444 2336.2444 Loop time of 23.3607 on 1 procs for 1000 steps with 2000 atoms Performance: 3.699 ns/day, 6.489 hours/ns, 42.807 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.025 | 23.025 | 23.025 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072479 | 0.072479 | 0.072479 | 0.0 | 0.31 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.25075 | 0.25075 | 0.25075 | 0.0 | 1.07 Other | | 0.01261 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139061 ave 139061 max 139061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139061 Ave neighs/atom = 69.5305 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.145788209463, Press = -1.65820666302485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8086.2845 -8086.2845 -8162.5329 -8162.5329 295.08896 295.08896 23332.997 23332.997 2336.2444 2336.2444 64000 -8088.9072 -8088.9072 -8163.2395 -8163.2395 287.67353 287.67353 23364.055 23364.055 112.6245 112.6245 Loop time of 21.6985 on 1 procs for 1000 steps with 2000 atoms Performance: 3.982 ns/day, 6.027 hours/ns, 46.086 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.453 | 21.453 | 21.453 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072362 | 0.072362 | 0.072362 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1406 | 0.1406 | 0.1406 | 0.0 | 0.65 Other | | 0.03252 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139082 ave 139082 max 139082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139082 Ave neighs/atom = 69.541 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.148850430068, Press = -1.73591977553221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8088.9072 -8088.9072 -8163.2395 -8163.2395 287.67353 287.67353 23364.055 23364.055 112.6245 112.6245 65000 -8089.464 -8089.464 -8164.9463 -8164.9463 292.12442 292.12442 23375.817 23375.817 -657.41853 -657.41853 Loop time of 21.3986 on 1 procs for 1000 steps with 2000 atoms Performance: 4.038 ns/day, 5.944 hours/ns, 46.732 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.182 | 21.182 | 21.182 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032998 | 0.032998 | 0.032998 | 0.0 | 0.15 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17138 | 0.17138 | 0.17138 | 0.0 | 0.80 Other | | 0.01234 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138658 ave 138658 max 138658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138658 Ave neighs/atom = 69.329 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.130521778289, Press = -0.918166431284816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8089.464 -8089.464 -8164.9463 -8164.9463 292.12442 292.12442 23375.817 23375.817 -657.41853 -657.41853 66000 -8091.06 -8091.06 -8167.1843 -8167.1843 294.60877 294.60877 23369.229 23369.229 -631.75802 -631.75802 Loop time of 21.1986 on 1 procs for 1000 steps with 2000 atoms Performance: 4.076 ns/day, 5.888 hours/ns, 47.173 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.924 | 20.924 | 20.924 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052166 | 0.052166 | 0.052166 | 0.0 | 0.25 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16986 | 0.16986 | 0.16986 | 0.0 | 0.80 Other | | 0.05244 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138522 ave 138522 max 138522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138522 Ave neighs/atom = 69.261 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.128660406451, Press = -0.947242077658194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8091.06 -8091.06 -8167.1843 -8167.1843 294.60877 294.60877 23369.229 23369.229 -631.75802 -631.75802 67000 -8089.2849 -8089.2849 -8165.599 -8165.599 295.34374 295.34374 23362.93 23362.93 1.4578058 1.4578058 Loop time of 20.4416 on 1 procs for 1000 steps with 2000 atoms Performance: 4.227 ns/day, 5.678 hours/ns, 48.920 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.132 | 20.132 | 20.132 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060895 | 0.060895 | 0.060895 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22113 | 0.22113 | 0.22113 | 0.0 | 1.08 Other | | 0.02728 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138717 ave 138717 max 138717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138717 Ave neighs/atom = 69.3585 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.084555423207, Press = -0.583587095560131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8089.2849 -8089.2849 -8165.599 -8165.599 295.34374 295.34374 23362.93 23362.93 1.4578058 1.4578058 68000 -8088.6258 -8088.6258 -8163.0762 -8163.0762 288.13079 288.13079 23351.282 23351.282 697.66005 697.66005 Loop time of 23.0116 on 1 procs for 1000 steps with 2000 atoms Performance: 3.755 ns/day, 6.392 hours/ns, 43.456 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.495 | 22.495 | 22.495 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19236 | 0.19236 | 0.19236 | 0.0 | 0.84 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.29121 | 0.29121 | 0.29121 | 0.0 | 1.27 Other | | 0.03259 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138663 ave 138663 max 138663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138663 Ave neighs/atom = 69.3315 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.072125987266, Press = -1.57569064064982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8088.6258 -8088.6258 -8163.0762 -8163.0762 288.13079 288.13079 23351.282 23351.282 697.66005 697.66005 69000 -8085.8047 -8085.8047 -8163.7545 -8163.7545 301.67359 301.67359 23362.455 23362.455 766.95728 766.95728 Loop time of 22.3659 on 1 procs for 1000 steps with 2000 atoms Performance: 3.863 ns/day, 6.213 hours/ns, 44.711 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.051 | 22.051 | 22.051 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092188 | 0.092188 | 0.092188 | 0.0 | 0.41 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21031 | 0.21031 | 0.21031 | 0.0 | 0.94 Other | | 0.0124 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138785 ave 138785 max 138785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138785 Ave neighs/atom = 69.3925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.054899631903, Press = -1.1499809840069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8085.8047 -8085.8047 -8163.7545 -8163.7545 301.67359 301.67359 23362.455 23362.455 766.95728 766.95728 70000 -8089.7213 -8089.7213 -8166.7015 -8166.7015 297.92134 297.92134 23362.835 23362.835 226.46014 226.46014 Loop time of 22.6793 on 1 procs for 1000 steps with 2000 atoms Performance: 3.810 ns/day, 6.300 hours/ns, 44.093 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.273 | 22.273 | 22.273 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072325 | 0.072325 | 0.072325 | 0.0 | 0.32 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.29114 | 0.29114 | 0.29114 | 0.0 | 1.28 Other | | 0.04234 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138793 ave 138793 max 138793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138793 Ave neighs/atom = 69.3965 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.084313371508, Press = -1.43938967348713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8089.7213 -8089.7213 -8166.7015 -8166.7015 297.92134 297.92134 23362.835 23362.835 226.46014 226.46014 71000 -8087.1911 -8087.1911 -8163.9758 -8163.9758 297.1647 297.1647 23384.625 23384.625 -1088.6007 -1088.6007 Loop time of 21.0632 on 1 procs for 1000 steps with 2000 atoms Performance: 4.102 ns/day, 5.851 hours/ns, 47.476 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.728 | 20.728 | 20.728 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092486 | 0.092486 | 0.092486 | 0.0 | 0.44 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.21067 | 0.21067 | 0.21067 | 0.0 | 1.00 Other | | 0.0324 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138611 ave 138611 max 138611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138611 Ave neighs/atom = 69.3055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.078012780791, Press = -1.22794600515679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8087.1911 -8087.1911 -8163.9758 -8163.9758 297.1647 297.1647 23384.625 23384.625 -1088.6007 -1088.6007 72000 -8088.0147 -8088.0147 -8165.662 -8165.662 300.50312 300.50312 23387.897 23387.897 -1125.6187 -1125.6187 Loop time of 21.1885 on 1 procs for 1000 steps with 2000 atoms Performance: 4.078 ns/day, 5.886 hours/ns, 47.195 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.934 | 20.934 | 20.934 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051921 | 0.051921 | 0.051921 | 0.0 | 0.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13054 | 0.13054 | 0.13054 | 0.0 | 0.62 Other | | 0.07238 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138661 ave 138661 max 138661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138661 Ave neighs/atom = 69.3305 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.124640031739, Press = -0.552360278540595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8088.0147 -8088.0147 -8165.662 -8165.662 300.50312 300.50312 23387.897 23387.897 -1125.6187 -1125.6187 73000 -8089.6629 -8089.6629 -8165.2159 -8165.2159 292.39802 292.39802 23358.354 23358.354 587.4604 587.4604 Loop time of 21.2599 on 1 procs for 1000 steps with 2000 atoms Performance: 4.064 ns/day, 5.906 hours/ns, 47.037 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.924 | 20.924 | 20.924 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032363 | 0.032363 | 0.032363 | 0.0 | 0.15 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.25065 | 0.25065 | 0.25065 | 0.0 | 1.18 Other | | 0.0524 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138433 ave 138433 max 138433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138433 Ave neighs/atom = 69.2165 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.141320800387, Press = -0.348643966251164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8089.6629 -8089.6629 -8165.2159 -8165.2159 292.39802 292.39802 23358.354 23358.354 587.4604 587.4604 74000 -8092.354 -8092.354 -8166.6494 -8166.6494 287.53061 287.53061 23332.761 23332.761 2133.1985 2133.1985 Loop time of 20.8775 on 1 procs for 1000 steps with 2000 atoms Performance: 4.138 ns/day, 5.799 hours/ns, 47.898 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.483 | 20.483 | 20.483 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.172 | 0.172 | 0.172 | 0.0 | 0.82 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19043 | 0.19043 | 0.19043 | 0.0 | 0.91 Other | | 0.03241 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138778 ave 138778 max 138778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138778 Ave neighs/atom = 69.389 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.156043581391, Press = -0.39192965640879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8092.354 -8092.354 -8166.6494 -8166.6494 287.53061 287.53061 23332.761 23332.761 2133.1985 2133.1985 75000 -8088.7017 -8088.7017 -8163.6698 -8163.6698 290.13441 290.13441 23310.909 23310.909 3678.3 3678.3 Loop time of 21.7952 on 1 procs for 1000 steps with 2000 atoms Performance: 3.964 ns/day, 6.054 hours/ns, 45.882 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.401 | 21.401 | 21.401 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092371 | 0.092371 | 0.092371 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27014 | 0.27014 | 0.27014 | 0.0 | 1.24 Other | | 0.03159 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138734 ave 138734 max 138734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138734 Ave neighs/atom = 69.367 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.115331503024, Press = -0.616483666168051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8088.7017 -8088.7017 -8163.6698 -8163.6698 290.13441 290.13441 23310.909 23310.909 3678.3 3678.3 76000 -8089.355 -8089.355 -8164.5528 -8164.5528 291.02326 291.02326 23338.143 23338.143 1812.9569 1812.9569 Loop time of 21.5334 on 1 procs for 1000 steps with 2000 atoms Performance: 4.012 ns/day, 5.982 hours/ns, 46.439 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.238 | 21.238 | 21.238 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032064 | 0.032064 | 0.032064 | 0.0 | 0.15 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.23114 | 0.23114 | 0.23114 | 0.0 | 1.07 Other | | 0.03249 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139077 ave 139077 max 139077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139077 Ave neighs/atom = 69.5385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.104273211387, Press = -1.27747349816442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8089.355 -8089.355 -8164.5528 -8164.5528 291.02326 291.02326 23338.143 23338.143 1812.9569 1812.9569 77000 -8086.4889 -8086.4889 -8163.6957 -8163.6957 298.79825 298.79825 23364.078 23364.078 472.37412 472.37412 Loop time of 21.1703 on 1 procs for 1000 steps with 2000 atoms Performance: 4.081 ns/day, 5.881 hours/ns, 47.236 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.846 | 20.846 | 20.846 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042375 | 0.042375 | 0.042375 | 0.0 | 0.20 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.2296 | 0.2296 | 0.2296 | 0.0 | 1.08 Other | | 0.05274 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138847 ave 138847 max 138847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138847 Ave neighs/atom = 69.4235 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.109699651796, Press = -1.26883013121662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8086.4889 -8086.4889 -8163.6957 -8163.6957 298.79825 298.79825 23364.078 23364.078 472.37412 472.37412 78000 -8090.273 -8090.273 -8164.7448 -8164.7448 288.2134 288.2134 23375.604 23375.604 -413.45039 -413.45039 Loop time of 21.2518 on 1 procs for 1000 steps with 2000 atoms Performance: 4.066 ns/day, 5.903 hours/ns, 47.055 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.996 | 20.996 | 20.996 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072598 | 0.072598 | 0.072598 | 0.0 | 0.34 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.15053 | 0.15053 | 0.15053 | 0.0 | 0.71 Other | | 0.03238 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138689 ave 138689 max 138689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138689 Ave neighs/atom = 69.3445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.118179534503, Press = -1.13372322103027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8090.273 -8090.273 -8164.7448 -8164.7448 288.2134 288.2134 23375.604 23375.604 -413.45039 -413.45039 79000 -8086.1432 -8086.1432 -8163.4428 -8163.4428 299.15764 299.15764 23390.489 23390.489 -1464.8251 -1464.8251 Loop time of 21.9259 on 1 procs for 1000 steps with 2000 atoms Performance: 3.941 ns/day, 6.091 hours/ns, 45.608 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.57 | 21.57 | 21.57 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052217 | 0.052217 | 0.052217 | 0.0 | 0.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.29138 | 0.29138 | 0.29138 | 0.0 | 1.33 Other | | 0.01259 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138821 ave 138821 max 138821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138821 Ave neighs/atom = 69.4105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.139383869961, Press = -1.20289368292912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8086.1432 -8086.1432 -8163.4428 -8163.4428 299.15764 299.15764 23390.489 23390.489 -1464.8251 -1464.8251 80000 -8087.7831 -8087.7831 -8163.0976 -8163.0976 291.47475 291.47475 23420.178 23420.178 -3416.8125 -3416.8125 Loop time of 20.7841 on 1 procs for 1000 steps with 2000 atoms Performance: 4.157 ns/day, 5.773 hours/ns, 48.114 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.447 | 20.447 | 20.447 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0723 | 0.0723 | 0.0723 | 0.0 | 0.35 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.23191 | 0.23191 | 0.23191 | 0.0 | 1.12 Other | | 0.03252 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138625 ave 138625 max 138625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138625 Ave neighs/atom = 69.3125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.120596849573, Press = -1.38834576896077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8087.7831 -8087.7831 -8163.0976 -8163.0976 291.47475 291.47475 23420.178 23420.178 -3416.8125 -3416.8125 81000 -8087.7329 -8087.7329 -8164.9665 -8164.9665 298.90201 298.90201 23401.891 23401.891 -2383.9139 -2383.9139 Loop time of 20.8806 on 1 procs for 1000 steps with 2000 atoms Performance: 4.138 ns/day, 5.800 hours/ns, 47.891 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.548 | 20.548 | 20.548 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052373 | 0.052373 | 0.052373 | 0.0 | 0.25 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22749 | 0.22749 | 0.22749 | 0.0 | 1.09 Other | | 0.05249 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138500 ave 138500 max 138500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138500 Ave neighs/atom = 69.25 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.100335385853, Press = -0.440652908391139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8087.7329 -8087.7329 -8164.9665 -8164.9665 298.90201 298.90201 23401.891 23401.891 -2383.9139 -2383.9139 82000 -8090.3232 -8090.3232 -8164.3631 -8164.3631 286.54201 286.54201 23361.433 23361.433 52.452918 52.452918 Loop time of 21.3148 on 1 procs for 1000 steps with 2000 atoms Performance: 4.054 ns/day, 5.921 hours/ns, 46.916 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.853 | 20.853 | 20.853 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21021 | 0.21021 | 0.21021 | 0.0 | 0.99 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19933 | 0.19933 | 0.19933 | 0.0 | 0.94 Other | | 0.05245 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138382 ave 138382 max 138382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138382 Ave neighs/atom = 69.191 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.067316039578, Press = -0.661478314063591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8090.3232 -8090.3232 -8164.3631 -8164.3631 286.54201 286.54201 23361.433 23361.433 52.452918 52.452918 83000 -8088.8749 -8088.8749 -8165.2868 -8165.2868 295.72211 295.72211 23360.294 23360.294 103.1368 103.1368 Loop time of 20.6608 on 1 procs for 1000 steps with 2000 atoms Performance: 4.182 ns/day, 5.739 hours/ns, 48.401 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.275 | 20.275 | 20.275 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10235 | 0.10235 | 0.10235 | 0.0 | 0.50 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.25102 | 0.25102 | 0.25102 | 0.0 | 1.21 Other | | 0.03257 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138926 ave 138926 max 138926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138926 Ave neighs/atom = 69.463 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.054923914417, Press = -0.930252634860462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8088.8749 -8088.8749 -8165.2868 -8165.2868 295.72211 295.72211 23360.294 23360.294 103.1368 103.1368 84000 -8090.3459 -8090.3459 -8164.6624 -8164.6624 287.61223 287.61223 23366.351 23366.351 -74.057739 -74.057739 Loop time of 21.373 on 1 procs for 1000 steps with 2000 atoms Performance: 4.042 ns/day, 5.937 hours/ns, 46.788 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.098 | 21.098 | 21.098 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032028 | 0.032028 | 0.032028 | 0.0 | 0.15 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.2105 | 0.2105 | 0.2105 | 0.0 | 0.98 Other | | 0.0324 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138775 ave 138775 max 138775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138775 Ave neighs/atom = 69.3875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.025619442453, Press = -1.09989376012269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8090.3459 -8090.3459 -8164.6624 -8164.6624 287.61223 287.61223 23366.351 23366.351 -74.057739 -74.057739 85000 -8087.4435 -8087.4435 -8163.187 -8163.187 293.13503 293.13503 23385.848 23385.848 -1244.4803 -1244.4803 Loop time of 21.7118 on 1 procs for 1000 steps with 2000 atoms Performance: 3.979 ns/day, 6.031 hours/ns, 46.058 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.226 | 21.226 | 21.226 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13241 | 0.13241 | 0.13241 | 0.0 | 0.61 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.34135 | 0.34135 | 0.34135 | 0.0 | 1.57 Other | | 0.01236 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138719 ave 138719 max 138719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138719 Ave neighs/atom = 69.3595 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.014690020816, Press = -1.70589199546787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8087.4435 -8087.4435 -8163.187 -8163.187 293.13503 293.13503 23385.848 23385.848 -1244.4803 -1244.4803 86000 -8091.9215 -8091.9215 -8166.1647 -8166.1647 287.32859 287.32859 23395.583 23395.583 -2040.507 -2040.507 Loop time of 20.9524 on 1 procs for 1000 steps with 2000 atoms Performance: 4.124 ns/day, 5.820 hours/ns, 47.727 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.729 | 20.729 | 20.729 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044044 | 0.044044 | 0.044044 | 0.0 | 0.21 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16733 | 0.16733 | 0.16733 | 0.0 | 0.80 Other | | 0.01242 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138651 ave 138651 max 138651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138651 Ave neighs/atom = 69.3255 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.993827833505, Press = -1.69866470293571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8091.9215 -8091.9215 -8166.1647 -8166.1647 287.32859 287.32859 23395.583 23395.583 -2040.507 -2040.507 87000 -8088.4364 -8088.4364 -8163.5835 -8163.5835 290.82731 290.82731 23382.771 23382.771 -1414.8793 -1414.8793 Loop time of 20.6315 on 1 procs for 1000 steps with 2000 atoms Performance: 4.188 ns/day, 5.731 hours/ns, 48.470 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.294 | 20.294 | 20.294 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10927 | 0.10927 | 0.10927 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19563 | 0.19563 | 0.19563 | 0.0 | 0.95 Other | | 0.03239 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138471 ave 138471 max 138471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138471 Ave neighs/atom = 69.2355 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.99467464017, Press = -0.824786753952235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8088.4364 -8088.4364 -8163.5835 -8163.5835 290.82731 290.82731 23382.771 23382.771 -1414.8793 -1414.8793 88000 -8088.7872 -8088.7872 -8164.1178 -8164.1178 291.53752 291.53752 23380.233 23380.233 -938.02393 -938.02393 Loop time of 21.3004 on 1 procs for 1000 steps with 2000 atoms Performance: 4.056 ns/day, 5.917 hours/ns, 46.948 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.045 | 21.045 | 21.045 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071867 | 0.071867 | 0.071867 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1711 | 0.1711 | 0.1711 | 0.0 | 0.80 Other | | 0.01249 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138718 ave 138718 max 138718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138718 Ave neighs/atom = 69.359 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.998409739544, Press = -0.857045507608182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8088.7872 -8088.7872 -8164.1178 -8164.1178 291.53752 291.53752 23380.233 23380.233 -938.02393 -938.02393 89000 -8090.1541 -8090.1541 -8166.1559 -8166.1559 294.13467 294.13467 23369.064 23369.064 -736.90574 -736.90574 Loop time of 21.2394 on 1 procs for 1000 steps with 2000 atoms Performance: 4.068 ns/day, 5.900 hours/ns, 47.082 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.914 | 20.914 | 20.914 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092248 | 0.092248 | 0.092248 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20091 | 0.20091 | 0.20091 | 0.0 | 0.95 Other | | 0.03249 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138585 ave 138585 max 138585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138585 Ave neighs/atom = 69.2925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.015894429117, Press = -0.743416634731424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8090.1541 -8090.1541 -8166.1559 -8166.1559 294.13467 294.13467 23369.064 23369.064 -736.90574 -736.90574 90000 -8091.232 -8091.232 -8165.8606 -8165.8606 288.82038 288.82038 23371.899 23371.899 -758.75629 -758.75629 Loop time of 22.1799 on 1 procs for 1000 steps with 2000 atoms Performance: 3.895 ns/day, 6.161 hours/ns, 45.086 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.864 | 21.864 | 21.864 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072253 | 0.072253 | 0.072253 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21103 | 0.21103 | 0.21103 | 0.0 | 0.95 Other | | 0.0324 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138606 ave 138606 max 138606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138606 Ave neighs/atom = 69.303 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.003698973311, Press = -0.886329366709102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8091.232 -8091.232 -8165.8606 -8165.8606 288.82038 288.82038 23371.899 23371.899 -758.75629 -758.75629 91000 -8087.8249 -8087.8249 -8164.7236 -8164.7236 297.60596 297.60596 23396.973 23396.973 -2328.1282 -2328.1282 Loop time of 21.9261 on 1 procs for 1000 steps with 2000 atoms Performance: 3.941 ns/day, 6.091 hours/ns, 45.608 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.52 | 21.52 | 21.52 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11251 | 0.11251 | 0.11251 | 0.0 | 0.51 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.28096 | 0.28096 | 0.28096 | 0.0 | 1.28 Other | | 0.01232 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138636 ave 138636 max 138636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138636 Ave neighs/atom = 69.318 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.996473975826, Press = -0.925368460785449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8087.8249 -8087.8249 -8164.7236 -8164.7236 297.60596 297.60596 23396.973 23396.973 -2328.1282 -2328.1282 92000 -8089.6585 -8089.6585 -8165.8589 -8165.8589 294.90351 294.90351 23387.905 23387.905 -1517.7795 -1517.7795 Loop time of 21.934 on 1 procs for 1000 steps with 2000 atoms Performance: 3.939 ns/day, 6.093 hours/ns, 45.591 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.609 | 21.609 | 21.609 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052126 | 0.052126 | 0.052126 | 0.0 | 0.24 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.26062 | 0.26062 | 0.26062 | 0.0 | 1.19 Other | | 0.01233 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138612 ave 138612 max 138612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138612 Ave neighs/atom = 69.306 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 23365.1119539955 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0