# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.303000025451184*${_u_distance} variable latticeconst_converted equal 3.303000025451184*1 lattice bcc ${latticeconst_converted} lattice bcc 3.30300002545118 Lattice spacing in x,y,z = 3.3030000 3.3030000 3.3030000 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (33.030000 33.030000 33.030000) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 180.9479*${_u_mass} variable mass_converted equal 180.9479*1 kim_interactions Ta #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_GaoOteroAouadi_2013_AgTaO__MO_112077942578_000 pair_coeff * * Ta #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 180.9479 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 36035.0999600026 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36035.0999600026/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36035.0999600026/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 36035.0999600026/(1*1*${_u_distance}) variable V0_metal equal 36035.0999600026/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 36035.0999600026*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 36035.0999600026 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16104.253 -16104.253 -16180 -16180 293.15 293.15 36035.1 36035.1 2245.1955 2245.1955 1000 -16029.999 -16029.999 -16109.081 -16109.081 306.05661 306.05661 36292.28 36292.28 -113.41158 -113.41158 Loop time of 41.6673 on 1 procs for 1000 steps with 2000 atoms Performance: 2.074 ns/day, 11.574 hours/ns, 24.000 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.487 | 41.487 | 41.487 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065862 | 0.065862 | 0.065862 | 0.0 | 0.16 Output | 4.69e-05 | 4.69e-05 | 4.69e-05 | 0.0 | 0.00 Modify | 0.1035 | 0.1035 | 0.1035 | 0.0 | 0.25 Other | | 0.01081 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000.0 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16029.999 -16029.999 -16109.081 -16109.081 306.05661 306.05661 36292.28 36292.28 -113.41158 -113.41158 2000 -16028.429 -16028.429 -16103.032 -16103.032 288.72357 288.72357 36316.199 36316.199 -358.64314 -358.64314 Loop time of 40.8147 on 1 procs for 1000 steps with 2000 atoms Performance: 2.117 ns/day, 11.337 hours/ns, 24.501 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.692 | 40.692 | 40.692 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027064 | 0.027064 | 0.027064 | 0.0 | 0.07 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.084261 | 0.084261 | 0.084261 | 0.0 | 0.21 Other | | 0.01088 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4273.00 ave 4273 max 4273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263968.0 ave 263968 max 263968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263968 Ave neighs/atom = 131.98400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16028.429 -16028.429 -16103.032 -16103.032 288.72357 288.72357 36316.199 36316.199 -358.64314 -358.64314 3000 -16033.774 -16033.774 -16105.88 -16105.88 279.05914 279.05914 36310.231 36310.231 -483.28569 -483.28569 Loop time of 41.1847 on 1 procs for 1000 steps with 2000 atoms Performance: 2.098 ns/day, 11.440 hours/ns, 24.281 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.004 | 41.004 | 41.004 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066971 | 0.066971 | 0.066971 | 0.0 | 0.16 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.10284 | 0.10284 | 0.10284 | 0.0 | 0.25 Other | | 0.01087 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266.00 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263462.0 ave 263462 max 263462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263462 Ave neighs/atom = 131.73100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16033.774 -16033.774 -16105.88 -16105.88 279.05914 279.05914 36310.231 36310.231 -483.28569 -483.28569 4000 -16030.701 -16030.701 -16105.736 -16105.736 290.39259 290.39259 36326.171 36326.171 -1409.0667 -1409.0667 Loop time of 42.3529 on 1 procs for 1000 steps with 2000 atoms Performance: 2.040 ns/day, 11.765 hours/ns, 23.611 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.128 | 42.128 | 42.128 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067232 | 0.067232 | 0.067232 | 0.0 | 0.16 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.14656 | 0.14656 | 0.14656 | 0.0 | 0.35 Other | | 0.01098 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4293.00 ave 4293 max 4293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263550.0 ave 263550 max 263550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263550 Ave neighs/atom = 131.77500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16030.701 -16030.701 -16105.736 -16105.736 290.39259 290.39259 36326.171 36326.171 -1409.0667 -1409.0667 5000 -16030.294 -16030.294 -16105.414 -16105.414 290.72342 290.72342 36310.524 36310.524 -334.50287 -334.50287 Loop time of 42.4218 on 1 procs for 1000 steps with 2000 atoms Performance: 2.037 ns/day, 11.784 hours/ns, 23.573 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.262 | 42.262 | 42.262 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026752 | 0.026752 | 0.026752 | 0.0 | 0.06 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.12256 | 0.12256 | 0.12256 | 0.0 | 0.29 Other | | 0.01081 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271.00 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263282.0 ave 263282 max 263282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263282 Ave neighs/atom = 131.64100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 298.129746538991, Press = -76.6611816590241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16030.294 -16030.294 -16105.414 -16105.414 290.72342 290.72342 36310.524 36310.524 -334.50287 -334.50287 6000 -16031.164 -16031.164 -16107.392 -16107.392 295.00933 295.00933 36295.546 36295.546 6.5996706 6.5996706 Loop time of 42.1529 on 1 procs for 1000 steps with 2000 atoms Performance: 2.050 ns/day, 11.709 hours/ns, 23.723 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.939 | 41.939 | 41.939 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066832 | 0.066832 | 0.066832 | 0.0 | 0.16 Output | 2.25e-05 | 2.25e-05 | 2.25e-05 | 0.0 | 0.00 Modify | 0.13659 | 0.13659 | 0.13659 | 0.0 | 0.32 Other | | 0.01074 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4261.00 ave 4261 max 4261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263374.0 ave 263374 max 263374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263374 Ave neighs/atom = 131.68700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.062531803167, Press = 30.9378809854578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16031.164 -16031.164 -16107.392 -16107.392 295.00933 295.00933 36295.546 36295.546 6.5996706 6.5996706 7000 -16031.653 -16031.653 -16106.599 -16106.599 290.0492 290.0492 36278.675 36278.675 1030.3287 1030.3287 Loop time of 40.1459 on 1 procs for 1000 steps with 2000 atoms Performance: 2.152 ns/day, 11.152 hours/ns, 24.909 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.021 | 40.021 | 40.021 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026691 | 0.026691 | 0.026691 | 0.0 | 0.07 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.087089 | 0.087089 | 0.087089 | 0.0 | 0.22 Other | | 0.01084 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266.00 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264030.0 ave 264030 max 264030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264030 Ave neighs/atom = 132.01500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.036000166408, Press = 2.32806403693063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16031.653 -16031.653 -16106.599 -16106.599 290.0492 290.0492 36278.675 36278.675 1030.3287 1030.3287 8000 -16033.981 -16033.981 -16106.873 -16106.873 282.09797 282.09797 36240.956 36240.956 2886.2132 2886.2132 Loop time of 40.1597 on 1 procs for 1000 steps with 2000 atoms Performance: 2.151 ns/day, 11.155 hours/ns, 24.901 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.994 | 39.994 | 39.994 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026848 | 0.026848 | 0.026848 | 0.0 | 0.07 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.12748 | 0.12748 | 0.12748 | 0.0 | 0.32 Other | | 0.011 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277.00 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264116.0 ave 264116 max 264116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264116 Ave neighs/atom = 132.05800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.851779263211, Press = 10.2508377803898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16033.981 -16033.981 -16106.873 -16106.873 282.09797 282.09797 36240.956 36240.956 2886.2132 2886.2132 9000 -16030.447 -16030.447 -16106.418 -16106.418 294.014 294.014 36305.219 36305.219 -223.7396 -223.7396 Loop time of 41.4633 on 1 procs for 1000 steps with 2000 atoms Performance: 2.084 ns/day, 11.518 hours/ns, 24.118 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.331 | 41.331 | 41.331 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027071 | 0.027071 | 0.027071 | 0.0 | 0.07 Output | 2.39e-05 | 2.39e-05 | 2.39e-05 | 0.0 | 0.00 Modify | 0.09413 | 0.09413 | 0.09413 | 0.0 | 0.23 Other | | 0.01098 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4317.00 ave 4317 max 4317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264376.0 ave 264376 max 264376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264376 Ave neighs/atom = 132.18800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.475987857875, Press = 18.2400400364336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16030.447 -16030.447 -16106.418 -16106.418 294.014 294.014 36305.219 36305.219 -223.7396 -223.7396 10000 -16029.293 -16029.293 -16107.639 -16107.639 303.20917 303.20917 36290.234 36290.234 257.21566 257.21566 Loop time of 40.9447 on 1 procs for 1000 steps with 2000 atoms Performance: 2.110 ns/day, 11.374 hours/ns, 24.423 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.74 | 40.74 | 40.74 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08686 | 0.08686 | 0.08686 | 0.0 | 0.21 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.10686 | 0.10686 | 0.10686 | 0.0 | 0.26 Other | | 0.01073 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272.00 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263710.0 ave 263710 max 263710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263710 Ave neighs/atom = 131.85500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.411831280982, Press = 8.38781322631064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16029.293 -16029.293 -16107.639 -16107.639 303.20917 303.20917 36290.234 36290.234 257.21566 257.21566 11000 -16028.001 -16028.001 -16105.345 -16105.345 299.32882 299.32882 36297.016 36297.016 488.15418 488.15418 Loop time of 39.835 on 1 procs for 1000 steps with 2000 atoms Performance: 2.169 ns/day, 11.065 hours/ns, 25.104 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.654 | 39.654 | 39.654 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026906 | 0.026906 | 0.026906 | 0.0 | 0.07 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.14277 | 0.14277 | 0.14277 | 0.0 | 0.36 Other | | 0.01088 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280.00 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263792.0 ave 263792 max 263792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263792 Ave neighs/atom = 131.89600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.592091000224, Press = 4.7350262684691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16028.001 -16028.001 -16105.345 -16105.345 299.32882 299.32882 36297.016 36297.016 488.15418 488.15418 12000 -16030.859 -16030.859 -16106.66 -16106.66 293.3586 293.3586 36313.969 36313.969 -751.30768 -751.30768 Loop time of 41.2224 on 1 procs for 1000 steps with 2000 atoms Performance: 2.096 ns/day, 11.451 hours/ns, 24.259 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.038 | 41.038 | 41.038 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026969 | 0.026969 | 0.026969 | 0.0 | 0.07 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.11639 | 0.11639 | 0.11639 | 0.0 | 0.28 Other | | 0.0411 | | | 0.10 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277.00 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263836.0 ave 263836 max 263836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263836 Ave neighs/atom = 131.91800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.663646579864, Press = 7.99201118877446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16030.859 -16030.859 -16106.66 -16106.66 293.3586 293.3586 36313.969 36313.969 -751.30768 -751.30768 13000 -16031.834 -16031.834 -16106.518 -16106.518 289.03681 289.03681 36311.542 36311.542 -770.05698 -770.05698 Loop time of 40.8485 on 1 procs for 1000 steps with 2000 atoms Performance: 2.115 ns/day, 11.347 hours/ns, 24.481 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.683 | 40.683 | 40.683 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047478 | 0.047478 | 0.047478 | 0.0 | 0.12 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.10746 | 0.10746 | 0.10746 | 0.0 | 0.26 Other | | 0.01095 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4256.00 ave 4256 max 4256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263638.0 ave 263638 max 263638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263638 Ave neighs/atom = 131.81900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.660756477563, Press = 10.4961734940447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16031.834 -16031.834 -16106.518 -16106.518 289.03681 289.03681 36311.542 36311.542 -770.05698 -770.05698 14000 -16029.571 -16029.571 -16105.302 -16105.302 293.08748 293.08748 36301.905 36301.905 66.847534 66.847534 Loop time of 39.5925 on 1 procs for 1000 steps with 2000 atoms Performance: 2.182 ns/day, 10.998 hours/ns, 25.257 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.424 | 39.424 | 39.424 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026657 | 0.026657 | 0.026657 | 0.0 | 0.07 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.13072 | 0.13072 | 0.13072 | 0.0 | 0.33 Other | | 0.01084 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4254.00 ave 4254 max 4254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263798.0 ave 263798 max 263798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263798 Ave neighs/atom = 131.89900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.968342803885, Press = 1.52239756567691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16029.571 -16029.571 -16105.302 -16105.302 293.08748 293.08748 36301.905 36301.905 66.847534 66.847534 15000 -16031.175 -16031.175 -16106.904 -16106.904 293.07704 293.07704 36270.541 36270.541 1353.0678 1353.0678 Loop time of 41.6472 on 1 procs for 1000 steps with 2000 atoms Performance: 2.075 ns/day, 11.569 hours/ns, 24.011 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.48 | 41.48 | 41.48 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027002 | 0.027002 | 0.027002 | 0.0 | 0.06 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.12901 | 0.12901 | 0.12901 | 0.0 | 0.31 Other | | 0.01122 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4238.00 ave 4238 max 4238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263692.0 ave 263692 max 263692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263692 Ave neighs/atom = 131.84600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.192185824988, Press = 4.39241887642119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16031.175 -16031.175 -16106.904 -16106.904 293.07704 293.07704 36270.541 36270.541 1353.0678 1353.0678 16000 -16030.958 -16030.958 -16106.232 -16106.232 291.32004 291.32004 36258.772 36258.772 2231.7445 2231.7445 Loop time of 41.1412 on 1 procs for 1000 steps with 2000 atoms Performance: 2.100 ns/day, 11.428 hours/ns, 24.307 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.947 | 40.947 | 40.947 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047419 | 0.047419 | 0.047419 | 0.0 | 0.12 Output | 2.38e-05 | 2.38e-05 | 2.38e-05 | 0.0 | 0.00 Modify | 0.1158 | 0.1158 | 0.1158 | 0.0 | 0.28 Other | | 0.03102 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4305.00 ave 4305 max 4305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264028.0 ave 264028 max 264028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264028 Ave neighs/atom = 132.01400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.335909143588, Press = 0.633805261108621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16030.958 -16030.958 -16106.232 -16106.232 291.32004 291.32004 36258.772 36258.772 2231.7445 2231.7445 17000 -16029.474 -16029.474 -16106.161 -16106.161 296.78364 296.78364 36282.618 36282.618 1195.2723 1195.2723 Loop time of 39.8145 on 1 procs for 1000 steps with 2000 atoms Performance: 2.170 ns/day, 11.060 hours/ns, 25.116 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.65 | 39.65 | 39.65 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026993 | 0.026993 | 0.026993 | 0.0 | 0.07 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.12681 | 0.12681 | 0.12681 | 0.0 | 0.32 Other | | 0.0108 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283.00 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264060.0 ave 264060 max 264060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264060 Ave neighs/atom = 132.03000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.447403338473, Press = 5.56135917055672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16029.474 -16029.474 -16106.161 -16106.161 296.78364 296.78364 36282.618 36282.618 1195.2723 1195.2723 18000 -16031.545 -16031.545 -16106.993 -16106.993 291.99248 291.99248 36279.34 36279.34 881.4351 881.4351 Loop time of 42.8791 on 1 procs for 1000 steps with 2000 atoms Performance: 2.015 ns/day, 11.911 hours/ns, 23.321 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.653 | 42.653 | 42.653 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047299 | 0.047299 | 0.047299 | 0.0 | 0.11 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.16797 | 0.16797 | 0.16797 | 0.0 | 0.39 Other | | 0.0113 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4298.00 ave 4298 max 4298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264010.0 ave 264010 max 264010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264010 Ave neighs/atom = 132.00500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.420294358606, Press = 1.32975709265656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16031.545 -16031.545 -16106.993 -16106.993 291.99248 291.99248 36279.34 36279.34 881.4351 881.4351 19000 -16028.107 -16028.107 -16106.256 -16106.256 302.44446 302.44446 36287.907 36287.907 900.61078 900.61078 Loop time of 42.84 on 1 procs for 1000 steps with 2000 atoms Performance: 2.017 ns/day, 11.900 hours/ns, 23.343 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.672 | 42.672 | 42.672 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027642 | 0.027642 | 0.027642 | 0.0 | 0.06 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.12954 | 0.12954 | 0.12954 | 0.0 | 0.30 Other | | 0.01124 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4268.00 ave 4268 max 4268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263866.0 ave 263866 max 263866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263866 Ave neighs/atom = 131.93300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.566612250073, Press = 5.03458662462844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16028.107 -16028.107 -16106.256 -16106.256 302.44446 302.44446 36287.907 36287.907 900.61078 900.61078 20000 -16028.981 -16028.981 -16104.101 -16104.101 290.72175 290.72175 36321.136 36321.136 -625.33482 -625.33482 Loop time of 40.0332 on 1 procs for 1000 steps with 2000 atoms Performance: 2.158 ns/day, 11.120 hours/ns, 24.979 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.869 | 39.869 | 39.869 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066615 | 0.066615 | 0.066615 | 0.0 | 0.17 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.086861 | 0.086861 | 0.086861 | 0.0 | 0.22 Other | | 0.01085 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4243.00 ave 4243 max 4243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263746.0 ave 263746 max 263746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263746 Ave neighs/atom = 131.87300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.507488552669, Press = 2.54797514510845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16028.981 -16028.981 -16104.101 -16104.101 290.72175 290.72175 36321.136 36321.136 -625.33482 -625.33482 21000 -16030.22 -16030.22 -16105.806 -16105.806 292.52628 292.52628 36286.564 36286.564 781.78218 781.78218 Loop time of 45.8998 on 1 procs for 1000 steps with 2000 atoms Performance: 1.882 ns/day, 12.750 hours/ns, 21.787 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.735 | 45.735 | 45.735 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046955 | 0.046955 | 0.046955 | 0.0 | 0.10 Output | 5.77e-05 | 5.77e-05 | 5.77e-05 | 0.0 | 0.00 Modify | 0.10687 | 0.10687 | 0.10687 | 0.0 | 0.23 Other | | 0.01085 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4240.00 ave 4240 max 4240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263398.0 ave 263398 max 263398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263398 Ave neighs/atom = 131.69900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.529455303147, Press = 5.70445757429075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16030.22 -16030.22 -16105.806 -16105.806 292.52628 292.52628 36286.564 36286.564 781.78218 781.78218 22000 -16030.403 -16030.403 -16105.878 -16105.878 292.09545 292.09545 36267.129 36267.129 1822.0127 1822.0127 Loop time of 40.6623 on 1 procs for 1000 steps with 2000 atoms Performance: 2.125 ns/day, 11.295 hours/ns, 24.593 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.516 | 40.516 | 40.516 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027201 | 0.027201 | 0.027201 | 0.0 | 0.07 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.10778 | 0.10778 | 0.10778 | 0.0 | 0.27 Other | | 0.01089 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4252.00 ave 4252 max 4252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263708.0 ave 263708 max 263708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263708 Ave neighs/atom = 131.85400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.373851350867, Press = 4.04886634544752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16030.403 -16030.403 -16105.878 -16105.878 292.09545 292.09545 36267.129 36267.129 1822.0127 1822.0127 23000 -16031.156 -16031.156 -16106.552 -16106.552 291.7887 291.7887 36261.826 36261.826 1851.5281 1851.5281 Loop time of 35.425 on 1 procs for 1000 steps with 2000 atoms Performance: 2.439 ns/day, 9.840 hours/ns, 28.229 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.299 | 35.299 | 35.299 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027532 | 0.027532 | 0.027532 | 0.0 | 0.08 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.087233 | 0.087233 | 0.087233 | 0.0 | 0.25 Other | | 0.01086 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271.00 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264078.0 ave 264078 max 264078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264078 Ave neighs/atom = 132.03900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.431681346475, Press = 3.14765018929186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16031.156 -16031.156 -16106.552 -16106.552 291.7887 291.7887 36261.826 36261.826 1851.5281 1851.5281 24000 -16029.843 -16029.843 -16106.456 -16106.456 296.49958 296.49958 36320.419 36320.419 -1098.2622 -1098.2622 Loop time of 36.6171 on 1 procs for 1000 steps with 2000 atoms Performance: 2.360 ns/day, 10.171 hours/ns, 27.310 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.472 | 36.472 | 36.472 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027061 | 0.027061 | 0.027061 | 0.0 | 0.07 Output | 4.31e-05 | 4.31e-05 | 4.31e-05 | 0.0 | 0.00 Modify | 0.1071 | 0.1071 | 0.1071 | 0.0 | 0.29 Other | | 0.01088 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4314.00 ave 4314 max 4314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264214.0 ave 264214 max 264214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264214 Ave neighs/atom = 132.10700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.491157259558, Press = 2.71255240335775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16029.843 -16029.843 -16106.456 -16106.456 296.49958 296.49958 36320.419 36320.419 -1098.2622 -1098.2622 25000 -16031.635 -16031.635 -16106.063 -16106.063 288.04391 288.04391 36319.526 36319.526 -1129.4225 -1129.4225 Loop time of 33.3448 on 1 procs for 1000 steps with 2000 atoms Performance: 2.591 ns/day, 9.262 hours/ns, 29.990 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.219 | 33.219 | 33.219 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026988 | 0.026988 | 0.026988 | 0.0 | 0.08 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.087981 | 0.087981 | 0.087981 | 0.0 | 0.26 Other | | 0.01105 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263.00 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263692.0 ave 263692 max 263692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263692 Ave neighs/atom = 131.84600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.456278512723, Press = 2.09379326159594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16031.635 -16031.635 -16106.063 -16106.063 288.04391 288.04391 36319.526 36319.526 -1129.4225 -1129.4225 26000 -16027.448 -16027.448 -16104.152 -16104.152 296.85106 296.85106 36289.27 36289.27 1034.7293 1034.7293 Loop time of 32.8583 on 1 procs for 1000 steps with 2000 atoms Performance: 2.629 ns/day, 9.127 hours/ns, 30.434 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.715 | 32.715 | 32.715 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0268 | 0.0268 | 0.0268 | 0.0 | 0.08 Output | 4.82e-05 | 4.82e-05 | 4.82e-05 | 0.0 | 0.00 Modify | 0.10517 | 0.10517 | 0.10517 | 0.0 | 0.32 Other | | 0.01092 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4260.00 ave 4260 max 4260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263620.0 ave 263620 max 263620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263620 Ave neighs/atom = 131.81000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.560057896266, Press = 2.45803892891588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16027.448 -16027.448 -16104.152 -16104.152 296.85106 296.85106 36289.27 36289.27 1034.7293 1034.7293 27000 -16031.361 -16031.361 -16107.902 -16107.902 296.2225 296.2225 36278.995 36278.995 916.41722 916.41722 Loop time of 33.1059 on 1 procs for 1000 steps with 2000 atoms Performance: 2.610 ns/day, 9.196 hours/ns, 30.206 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.981 | 32.981 | 32.981 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026917 | 0.026917 | 0.026917 | 0.0 | 0.08 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.087043 | 0.087043 | 0.087043 | 0.0 | 0.26 Other | | 0.01104 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4263.00 ave 4263 max 4263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263674.0 ave 263674 max 263674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263674 Ave neighs/atom = 131.83700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.579762023506, Press = 4.08370422012607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16031.361 -16031.361 -16107.902 -16107.902 296.2225 296.2225 36278.995 36278.995 916.41722 916.41722 28000 -16029.598 -16029.598 -16105.632 -16105.632 294.26033 294.26033 36345.64 36345.64 -2300.162 -2300.162 Loop time of 43.4223 on 1 procs for 1000 steps with 2000 atoms Performance: 1.990 ns/day, 12.062 hours/ns, 23.030 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.234 | 43.234 | 43.234 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028416 | 0.028416 | 0.028416 | 0.0 | 0.07 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.14827 | 0.14827 | 0.14827 | 0.0 | 0.34 Other | | 0.01106 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283.00 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264020.0 ave 264020 max 264020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264020 Ave neighs/atom = 132.01000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.631253900929, Press = 2.75915457230379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16029.598 -16029.598 -16105.632 -16105.632 294.26033 294.26033 36345.64 36345.64 -2300.162 -2300.162 29000 -16032.035 -16032.035 -16107.096 -16107.096 290.49042 290.49042 36329.21 36329.21 -1642.5611 -1642.5611 Loop time of 44.3901 on 1 procs for 1000 steps with 2000 atoms Performance: 1.946 ns/day, 12.331 hours/ns, 22.528 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.196 | 44.196 | 44.196 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026833 | 0.026833 | 0.026833 | 0.0 | 0.06 Output | 2.58e-05 | 2.58e-05 | 2.58e-05 | 0.0 | 0.00 Modify | 0.1565 | 0.1565 | 0.1565 | 0.0 | 0.35 Other | | 0.01089 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4307.00 ave 4307 max 4307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263200.0 ave 263200 max 263200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263200 Ave neighs/atom = 131.60000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.585270729779, Press = 2.80264677227442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16032.035 -16032.035 -16107.096 -16107.096 290.49042 290.49042 36329.21 36329.21 -1642.5611 -1642.5611 30000 -16030.576 -16030.576 -16106.121 -16106.121 292.36708 292.36708 36305.451 36305.451 -314.11525 -314.11525 Loop time of 48.117 on 1 procs for 1000 steps with 2000 atoms Performance: 1.796 ns/day, 13.366 hours/ns, 20.783 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.992 | 47.992 | 47.992 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026736 | 0.026736 | 0.026736 | 0.0 | 0.06 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.087158 | 0.087158 | 0.087158 | 0.0 | 0.18 Other | | 0.01088 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4241.00 ave 4241 max 4241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263428.0 ave 263428 max 263428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263428 Ave neighs/atom = 131.71400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.651697744154, Press = 4.44640922992829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16030.576 -16030.576 -16106.121 -16106.121 292.36708 292.36708 36305.451 36305.451 -314.11525 -314.11525 31000 -16031.927 -16031.927 -16106.202 -16106.202 287.4535 287.4535 36281.613 36281.613 933.491 933.491 Loop time of 47.3854 on 1 procs for 1000 steps with 2000 atoms Performance: 1.823 ns/day, 13.163 hours/ns, 21.104 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.16 | 47.16 | 47.16 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066843 | 0.066843 | 0.066843 | 0.0 | 0.14 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.14781 | 0.14781 | 0.14781 | 0.0 | 0.31 Other | | 0.01102 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4234.00 ave 4234 max 4234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263698.0 ave 263698 max 263698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263698 Ave neighs/atom = 131.84900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.596350701967, Press = 3.04582228534706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16031.927 -16031.927 -16106.202 -16106.202 287.4535 287.4535 36281.613 36281.613 933.491 933.491 32000 -16029.239 -16029.239 -16104.869 -16104.869 292.69314 292.69314 36308.377 36308.377 -127.74646 -127.74646 Loop time of 47.0165 on 1 procs for 1000 steps with 2000 atoms Performance: 1.838 ns/day, 13.060 hours/ns, 21.269 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.848 | 46.848 | 46.848 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027364 | 0.027364 | 0.027364 | 0.0 | 0.06 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.12953 | 0.12953 | 0.12953 | 0.0 | 0.28 Other | | 0.01125 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4259.00 ave 4259 max 4259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263990.0 ave 263990 max 263990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263990 Ave neighs/atom = 131.99500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.518786209852, Press = 3.12613317852237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16029.239 -16029.239 -16104.869 -16104.869 292.69314 292.69314 36308.377 36308.377 -127.74646 -127.74646 33000 -16031.385 -16031.385 -16107.979 -16107.979 296.4263 296.4263 36283.061 36283.061 596.80297 596.80297 Loop time of 46.9631 on 1 procs for 1000 steps with 2000 atoms Performance: 1.840 ns/day, 13.045 hours/ns, 21.293 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.814 | 46.814 | 46.814 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027395 | 0.027395 | 0.027395 | 0.0 | 0.06 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.087961 | 0.087961 | 0.087961 | 0.0 | 0.19 Other | | 0.03365 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270.00 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263604.0 ave 263604 max 263604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263604 Ave neighs/atom = 131.80200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.490544838575, Press = 0.996175220764779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16031.385 -16031.385 -16107.979 -16107.979 296.4263 296.4263 36283.061 36283.061 596.80297 596.80297 34000 -16030.452 -16030.452 -16106.722 -16106.722 295.17433 295.17433 36251.378 36251.378 2444.9417 2444.9417 Loop time of 46.8783 on 1 procs for 1000 steps with 2000 atoms Performance: 1.843 ns/day, 13.022 hours/ns, 21.332 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.663 | 46.663 | 46.663 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046473 | 0.046473 | 0.046473 | 0.0 | 0.10 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.1577 | 0.1577 | 0.1577 | 0.0 | 0.34 Other | | 0.01099 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4318.00 ave 4318 max 4318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264072.0 ave 264072 max 264072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264072 Ave neighs/atom = 132.03600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.474352298322, Press = 0.324782682735903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16030.452 -16030.452 -16106.722 -16106.722 295.17433 295.17433 36251.378 36251.378 2444.9417 2444.9417 35000 -16030.803 -16030.803 -16105.998 -16105.998 291.01238 291.01238 36317.654 36317.654 -850.54627 -850.54627 Loop time of 45.3761 on 1 procs for 1000 steps with 2000 atoms Performance: 1.904 ns/day, 12.604 hours/ns, 22.038 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.211 | 45.211 | 45.211 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02727 | 0.02727 | 0.02727 | 0.0 | 0.06 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.1271 | 0.1271 | 0.1271 | 0.0 | 0.28 Other | | 0.011 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4310.00 ave 4310 max 4310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264358.0 ave 264358 max 264358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264358 Ave neighs/atom = 132.17900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.443248886404, Press = -0.0740151115767748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16030.803 -16030.803 -16105.998 -16105.998 291.01238 291.01238 36317.654 36317.654 -850.54627 -850.54627 36000 -16030.807 -16030.807 -16106.961 -16106.961 294.72355 294.72355 36300.907 36300.907 -60.505002 -60.505002 Loop time of 43.6243 on 1 procs for 1000 steps with 2000 atoms Performance: 1.981 ns/day, 12.118 hours/ns, 22.923 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.466 | 43.466 | 43.466 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047097 | 0.047097 | 0.047097 | 0.0 | 0.11 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.10063 | 0.10063 | 0.10063 | 0.0 | 0.23 Other | | 0.01088 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255.00 ave 4255 max 4255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263498.0 ave 263498 max 263498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263498 Ave neighs/atom = 131.74900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.412302849713, Press = 1.77227838285553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16030.807 -16030.807 -16106.961 -16106.961 294.72355 294.72355 36300.907 36300.907 -60.505002 -60.505002 37000 -16028.391 -16028.391 -16105.583 -16105.583 298.74301 298.74301 36288.573 36288.573 834.30984 834.30984 Loop time of 43.1422 on 1 procs for 1000 steps with 2000 atoms Performance: 2.003 ns/day, 11.984 hours/ns, 23.179 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.958 | 42.958 | 42.958 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046738 | 0.046738 | 0.046738 | 0.0 | 0.11 Output | 4.52e-05 | 4.52e-05 | 4.52e-05 | 0.0 | 0.00 Modify | 0.12705 | 0.12705 | 0.12705 | 0.0 | 0.29 Other | | 0.01083 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4238.00 ave 4238 max 4238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263674.0 ave 263674 max 263674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263674 Ave neighs/atom = 131.83700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.410381028481, Press = 2.68147643930447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16028.391 -16028.391 -16105.583 -16105.583 298.74301 298.74301 36288.573 36288.573 834.30984 834.30984 38000 -16032.761 -16032.761 -16108.185 -16108.185 291.8967 291.8967 36306.268 36306.268 -625.43896 -625.43896 Loop time of 46.0712 on 1 procs for 1000 steps with 2000 atoms Performance: 1.875 ns/day, 12.798 hours/ns, 21.706 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.885 | 45.885 | 45.885 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027276 | 0.027276 | 0.027276 | 0.0 | 0.06 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.12422 | 0.12422 | 0.12422 | 0.0 | 0.27 Other | | 0.03511 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4264.00 ave 4264 max 4264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263708.0 ave 263708 max 263708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263708 Ave neighs/atom = 131.85400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.351210067994, Press = 2.59432112029393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16032.761 -16032.761 -16108.185 -16108.185 291.8967 291.8967 36306.268 36306.268 -625.43896 -625.43896 39000 -16031.708 -16031.708 -16107.799 -16107.799 294.48033 294.48033 36288.107 36288.107 353.65841 353.65841 Loop time of 43.2724 on 1 procs for 1000 steps with 2000 atoms Performance: 1.997 ns/day, 12.020 hours/ns, 23.109 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.137 | 43.137 | 43.137 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027007 | 0.027007 | 0.027007 | 0.0 | 0.06 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.097457 | 0.097457 | 0.097457 | 0.0 | 0.23 Other | | 0.0111 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267.00 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263806.0 ave 263806 max 263806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263806 Ave neighs/atom = 131.90300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.339302959392, Press = 1.9169638800429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16031.708 -16031.708 -16107.799 -16107.799 294.48033 294.48033 36288.107 36288.107 353.65841 353.65841 40000 -16029.496 -16029.496 -16104.618 -16104.618 290.72987 290.72987 36289.269 36289.269 858.90413 858.90413 Loop time of 47.0325 on 1 procs for 1000 steps with 2000 atoms Performance: 1.837 ns/day, 13.065 hours/ns, 21.262 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.775 | 46.775 | 46.775 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048235 | 0.048235 | 0.048235 | 0.0 | 0.10 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.19175 | 0.19175 | 0.19175 | 0.0 | 0.41 Other | | 0.01708 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4274.00 ave 4274 max 4274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263974.0 ave 263974 max 263974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263974 Ave neighs/atom = 131.98700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.268056921748, Press = 1.76581294523867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16029.496 -16029.496 -16104.618 -16104.618 290.72987 290.72987 36289.269 36289.269 858.90413 858.90413 41000 -16034.32 -16034.32 -16107.984 -16107.984 285.08627 285.08627 36302.605 36302.605 -410.05346 -410.05346 Loop time of 43.2265 on 1 procs for 1000 steps with 2000 atoms Performance: 1.999 ns/day, 12.007 hours/ns, 23.134 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.069 | 43.069 | 43.069 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027184 | 0.027184 | 0.027184 | 0.0 | 0.06 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.099211 | 0.099211 | 0.099211 | 0.0 | 0.23 Other | | 0.03126 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4301.00 ave 4301 max 4301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263842.0 ave 263842 max 263842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263842 Ave neighs/atom = 131.92100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.189623650171, Press = 2.84661882647196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16034.32 -16034.32 -16107.984 -16107.984 285.08627 285.08627 36302.605 36302.605 -410.05346 -410.05346 42000 -16030.018 -16030.018 -16106.963 -16106.963 297.78467 297.78467 36309.403 36309.403 -659.70453 -659.70453 Loop time of 45.5013 on 1 procs for 1000 steps with 2000 atoms Performance: 1.899 ns/day, 12.639 hours/ns, 21.977 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.352 | 45.352 | 45.352 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032627 | 0.032627 | 0.032627 | 0.0 | 0.07 Output | 2.34e-05 | 2.34e-05 | 2.34e-05 | 0.0 | 0.00 Modify | 0.10571 | 0.10571 | 0.10571 | 0.0 | 0.23 Other | | 0.01112 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4241.00 ave 4241 max 4241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263706.0 ave 263706 max 263706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263706 Ave neighs/atom = 131.85300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.169632947086, Press = 2.24790085074622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16030.018 -16030.018 -16106.963 -16106.963 297.78467 297.78467 36309.403 36309.403 -659.70453 -659.70453 43000 -16031.812 -16031.812 -16107.445 -16107.445 292.70687 292.70687 36283.394 36283.394 533.21779 533.21779 Loop time of 44.3981 on 1 procs for 1000 steps with 2000 atoms Performance: 1.946 ns/day, 12.333 hours/ns, 22.524 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.161 | 44.161 | 44.161 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057551 | 0.057551 | 0.057551 | 0.0 | 0.13 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.1686 | 0.1686 | 0.1686 | 0.0 | 0.38 Other | | 0.01104 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4289.00 ave 4289 max 4289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263586.0 ave 263586 max 263586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263586 Ave neighs/atom = 131.79300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.186056443689, Press = 0.607969435049718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16031.812 -16031.812 -16107.445 -16107.445 292.70687 292.70687 36283.394 36283.394 533.21779 533.21779 44000 -16033.42 -16033.42 -16109.383 -16109.383 293.9874 293.9874 36253.845 36253.845 1898.2506 1898.2506 Loop time of 46.8861 on 1 procs for 1000 steps with 2000 atoms Performance: 1.843 ns/day, 13.024 hours/ns, 21.328 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.664 | 46.664 | 46.664 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041699 | 0.041699 | 0.041699 | 0.0 | 0.09 Output | 5.03e-05 | 5.03e-05 | 5.03e-05 | 0.0 | 0.00 Modify | 0.16889 | 0.16889 | 0.16889 | 0.0 | 0.36 Other | | 0.01105 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4301.00 ave 4301 max 4301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263974.0 ave 263974 max 263974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263974 Ave neighs/atom = 131.98700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.201339999651, Press = 0.569726225296801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -16033.42 -16033.42 -16109.383 -16109.383 293.9874 293.9874 36253.845 36253.845 1898.2506 1898.2506 45000 -16033.132 -16033.132 -16106.928 -16106.928 285.60095 285.60095 36260.211 36260.211 1934.4997 1934.4997 Loop time of 45.2462 on 1 procs for 1000 steps with 2000 atoms Performance: 1.910 ns/day, 12.568 hours/ns, 22.101 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.08 | 45.08 | 45.08 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027184 | 0.027184 | 0.027184 | 0.0 | 0.06 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.12805 | 0.12805 | 0.12805 | 0.0 | 0.28 Other | | 0.011 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4302.00 ave 4302 max 4302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264632.0 ave 264632 max 264632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264632 Ave neighs/atom = 132.31600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.177981797858, Press = 0.63318221368861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -16033.132 -16033.132 -16106.928 -16106.928 285.60095 285.60095 36260.211 36260.211 1934.4997 1934.4997 46000 -16030.764 -16030.764 -16106.702 -16106.702 293.88853 293.88853 36274.683 36274.683 1222.5236 1222.5236 Loop time of 42.1458 on 1 procs for 1000 steps with 2000 atoms Performance: 2.050 ns/day, 11.707 hours/ns, 23.727 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.96 | 41.96 | 41.96 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04703 | 0.04703 | 0.04703 | 0.0 | 0.11 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.12765 | 0.12765 | 0.12765 | 0.0 | 0.30 Other | | 0.01084 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282.00 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264360.0 ave 264360 max 264360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264360 Ave neighs/atom = 132.18000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.218679966072, Press = 0.786602134206664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -16030.764 -16030.764 -16106.702 -16106.702 293.88853 293.88853 36274.683 36274.683 1222.5236 1222.5236 47000 -16028.35 -16028.35 -16104.02 -16104.02 292.85376 292.85376 36305.911 36305.911 60.602074 60.602074 Loop time of 42.1165 on 1 procs for 1000 steps with 2000 atoms Performance: 2.051 ns/day, 11.699 hours/ns, 23.744 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.949 | 41.949 | 41.949 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0375 | 0.0375 | 0.0375 | 0.0 | 0.09 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.11836 | 0.11836 | 0.11836 | 0.0 | 0.28 Other | | 0.01116 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248.00 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264126.0 ave 264126 max 264126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264126 Ave neighs/atom = 132.06300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.232808736981, Press = 0.538613648219745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -16028.35 -16028.35 -16104.02 -16104.02 292.85376 292.85376 36305.911 36305.911 60.602074 60.602074 48000 -16031.05 -16031.05 -16107.587 -16107.587 296.20712 296.20712 36257.484 36257.484 2123.5593 2123.5593 Loop time of 39.782 on 1 procs for 1000 steps with 2000 atoms Performance: 2.172 ns/day, 11.051 hours/ns, 25.137 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.634 | 39.634 | 39.634 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027429 | 0.027429 | 0.027429 | 0.0 | 0.07 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.10975 | 0.10975 | 0.10975 | 0.0 | 0.28 Other | | 0.0109 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282.00 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263470.0 ave 263470 max 263470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263470 Ave neighs/atom = 131.73500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.234235983075, Press = 2.10767050459868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -16031.05 -16031.05 -16107.587 -16107.587 296.20712 296.20712 36257.484 36257.484 2123.5593 2123.5593 49000 -16031.487 -16031.487 -16107.2 -16107.2 293.0163 293.0163 36269.87 36269.87 1332.7188 1332.7188 Loop time of 42.0252 on 1 procs for 1000 steps with 2000 atoms Performance: 2.056 ns/day, 11.674 hours/ns, 23.795 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.879 | 41.879 | 41.879 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027362 | 0.027362 | 0.027362 | 0.0 | 0.07 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.10809 | 0.10809 | 0.10809 | 0.0 | 0.26 Other | | 0.01094 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4286.00 ave 4286 max 4286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264374.0 ave 264374 max 264374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264374 Ave neighs/atom = 132.18700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.258854906308, Press = 1.04776185260224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -16031.487 -16031.487 -16107.2 -16107.2 293.0163 293.0163 36269.87 36269.87 1332.7188 1332.7188 50000 -16029.826 -16029.826 -16106.001 -16106.001 294.80729 294.80729 36316.478 36316.478 -947.38406 -947.38406 Loop time of 44.1708 on 1 procs for 1000 steps with 2000 atoms Performance: 1.956 ns/day, 12.270 hours/ns, 22.639 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.042 | 44.042 | 44.042 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027728 | 0.027728 | 0.027728 | 0.0 | 0.06 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.08986 | 0.08986 | 0.08986 | 0.0 | 0.20 Other | | 0.0111 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4309.00 ave 4309 max 4309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264286.0 ave 264286 max 264286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264286 Ave neighs/atom = 132.14300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.214941960738, Press = 0.897222339119552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -16029.826 -16029.826 -16106.001 -16106.001 294.80729 294.80729 36316.478 36316.478 -947.38406 -947.38406 51000 -16032.048 -16032.048 -16107.342 -16107.342 291.39533 291.39533 36277.941 36277.941 1026.1991 1026.1991 Loop time of 40.4122 on 1 procs for 1000 steps with 2000 atoms Performance: 2.138 ns/day, 11.226 hours/ns, 24.745 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.265 | 40.265 | 40.265 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027527 | 0.027527 | 0.027527 | 0.0 | 0.07 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.10815 | 0.10815 | 0.10815 | 0.0 | 0.27 Other | | 0.011 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4296.00 ave 4296 max 4296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263626.0 ave 263626 max 263626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263626 Ave neighs/atom = 131.81300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.245973186958, Press = 1.08837083136942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -16032.048 -16032.048 -16107.342 -16107.342 291.39533 291.39533 36277.941 36277.941 1026.1991 1026.1991 52000 -16031.3 -16031.3 -16106.726 -16106.726 291.90293 291.90293 36340.149 36340.149 -2143.9847 -2143.9847 Loop time of 40.9349 on 1 procs for 1000 steps with 2000 atoms Performance: 2.111 ns/day, 11.371 hours/ns, 24.429 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.789 | 40.789 | 40.789 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02703 | 0.02703 | 0.02703 | 0.0 | 0.07 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.10769 | 0.10769 | 0.10769 | 0.0 | 0.26 Other | | 0.01092 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4259.00 ave 4259 max 4259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264056.0 ave 264056 max 264056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264056 Ave neighs/atom = 132.02800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.241225980551, Press = 2.02331160782154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -16031.3 -16031.3 -16106.726 -16106.726 291.90293 291.90293 36340.149 36340.149 -2143.9847 -2143.9847 53000 -16029.808 -16029.808 -16107.166 -16107.166 299.38432 299.38432 36333.778 36333.778 -1903.5996 -1903.5996 Loop time of 43.0674 on 1 procs for 1000 steps with 2000 atoms Performance: 2.006 ns/day, 11.963 hours/ns, 23.219 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.918 | 42.918 | 42.918 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027356 | 0.027356 | 0.027356 | 0.0 | 0.06 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.11004 | 0.11004 | 0.11004 | 0.0 | 0.26 Other | | 0.01153 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248.00 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263466.0 ave 263466 max 263466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263466 Ave neighs/atom = 131.73300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.202251145404, Press = 2.02262014181484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -16029.808 -16029.808 -16107.166 -16107.166 299.38432 299.38432 36333.778 36333.778 -1903.5996 -1903.5996 54000 -16030.723 -16030.723 -16106.225 -16106.225 292.20088 292.20088 36289.529 36289.529 418.09425 418.09425 Loop time of 44.3318 on 1 procs for 1000 steps with 2000 atoms Performance: 1.949 ns/day, 12.314 hours/ns, 22.557 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.165 | 44.165 | 44.165 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02705 | 0.02705 | 0.02705 | 0.0 | 0.06 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.12817 | 0.12817 | 0.12817 | 0.0 | 0.29 Other | | 0.01178 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4260.00 ave 4260 max 4260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263502.0 ave 263502 max 263502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263502 Ave neighs/atom = 131.75100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.19885385335, Press = 1.02242703405169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -16030.723 -16030.723 -16106.225 -16106.225 292.20088 292.20088 36289.529 36289.529 418.09425 418.09425 55000 -16033.228 -16033.228 -16108.832 -16108.832 292.59751 292.59751 36294.377 36294.377 -243.28646 -243.28646 Loop time of 44.9811 on 1 procs for 1000 steps with 2000 atoms Performance: 1.921 ns/day, 12.495 hours/ns, 22.232 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.812 | 44.812 | 44.812 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027398 | 0.027398 | 0.027398 | 0.0 | 0.06 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.13038 | 0.13038 | 0.13038 | 0.0 | 0.29 Other | | 0.011 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279.00 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263922.0 ave 263922 max 263922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263922 Ave neighs/atom = 131.96100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.226949709685, Press = 0.63069050096357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -16033.228 -16033.228 -16108.832 -16108.832 292.59751 292.59751 36294.377 36294.377 -243.28646 -243.28646 56000 -16030.532 -16030.532 -16106.748 -16106.748 294.9636 294.9636 36308.207 36308.207 -496.57346 -496.57346 Loop time of 41.8176 on 1 procs for 1000 steps with 2000 atoms Performance: 2.066 ns/day, 11.616 hours/ns, 23.913 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.672 | 41.672 | 41.672 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027018 | 0.027018 | 0.027018 | 0.0 | 0.06 Output | 2.57e-05 | 2.57e-05 | 2.57e-05 | 0.0 | 0.00 Modify | 0.0875 | 0.0875 | 0.0875 | 0.0 | 0.21 Other | | 0.03099 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4286.00 ave 4286 max 4286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264018.0 ave 264018 max 264018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264018 Ave neighs/atom = 132.00900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.210436180103, Press = 0.603064446759366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -16030.532 -16030.532 -16106.748 -16106.748 294.9636 294.9636 36308.207 36308.207 -496.57346 -496.57346 57000 -16026.361 -16026.361 -16104.703 -16104.703 303.19169 303.19169 36314.682 36314.682 -391.94377 -391.94377 Loop time of 41.4583 on 1 procs for 1000 steps with 2000 atoms Performance: 2.084 ns/day, 11.516 hours/ns, 24.121 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.293 | 41.293 | 41.293 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027055 | 0.027055 | 0.027055 | 0.0 | 0.07 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.12749 | 0.12749 | 0.12749 | 0.0 | 0.31 Other | | 0.01088 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4261.00 ave 4261 max 4261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263788.0 ave 263788 max 263788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263788 Ave neighs/atom = 131.89400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.253205267671, Press = 1.21515849461416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -16026.361 -16026.361 -16104.703 -16104.703 303.19169 303.19169 36314.682 36314.682 -391.94377 -391.94377 58000 -16030.976 -16030.976 -16107.895 -16107.895 297.68524 297.68524 36316.863 36316.863 -1231.8353 -1231.8353 Loop time of 43.87 on 1 procs for 1000 steps with 2000 atoms Performance: 1.969 ns/day, 12.186 hours/ns, 22.795 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.663 | 43.663 | 43.663 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046948 | 0.046948 | 0.046948 | 0.0 | 0.11 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.14947 | 0.14947 | 0.14947 | 0.0 | 0.34 Other | | 0.01099 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248.00 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263480.0 ave 263480 max 263480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263480 Ave neighs/atom = 131.74000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.278164743295, Press = 0.701979186422079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -16030.976 -16030.976 -16107.895 -16107.895 297.68524 297.68524 36316.863 36316.863 -1231.8353 -1231.8353 59000 -16030.327 -16030.327 -16106.086 -16106.086 293.19718 293.19718 36358.993 36358.993 -3012.7661 -3012.7661 Loop time of 40.8854 on 1 procs for 1000 steps with 2000 atoms Performance: 2.113 ns/day, 11.357 hours/ns, 24.459 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.721 | 40.721 | 40.721 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044528 | 0.044528 | 0.044528 | 0.0 | 0.11 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.1088 | 0.1088 | 0.1088 | 0.0 | 0.27 Other | | 0.01096 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4257.00 ave 4257 max 4257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263812.0 ave 263812 max 263812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263812 Ave neighs/atom = 131.90600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.302729896716, Press = 0.525865792544252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -16030.327 -16030.327 -16106.086 -16106.086 293.19718 293.19718 36358.993 36358.993 -3012.7661 -3012.7661 60000 -16027.015 -16027.015 -16104.629 -16104.629 300.37585 300.37585 36337.858 36337.858 -1497.9057 -1497.9057 Loop time of 41.4161 on 1 procs for 1000 steps with 2000 atoms Performance: 2.086 ns/day, 11.504 hours/ns, 24.145 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.275 | 41.275 | 41.275 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026944 | 0.026944 | 0.026944 | 0.0 | 0.07 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.10362 | 0.10362 | 0.10362 | 0.0 | 0.25 Other | | 0.01091 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265.00 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263222.0 ave 263222 max 263222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263222 Ave neighs/atom = 131.61100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.324297723687, Press = 0.643436546022033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -16027.015 -16027.015 -16104.629 -16104.629 300.37585 300.37585 36337.858 36337.858 -1497.9057 -1497.9057 61000 -16031.468 -16031.468 -16108.658 -16108.658 298.73482 298.73482 36343.948 36343.948 -2528.4891 -2528.4891 Loop time of 41.6766 on 1 procs for 1000 steps with 2000 atoms Performance: 2.073 ns/day, 11.577 hours/ns, 23.994 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.459 | 41.459 | 41.459 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068634 | 0.068634 | 0.068634 | 0.0 | 0.16 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.1378 | 0.1378 | 0.1378 | 0.0 | 0.33 Other | | 0.01095 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270.00 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263020.0 ave 263020 max 263020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263020 Ave neighs/atom = 131.51000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 36299.8165274 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0