# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.167413122951984*${_u_distance} variable latticeconst_converted equal 3.167413122951984*1 lattice bcc ${latticeconst_converted} lattice bcc 3.16741312295198 Lattice spacing in x,y,z = 3.1674131 3.1674131 3.1674131 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.674131 31.674131 31.674131) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 kim_interactions Mo #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_ParkFellingerLenosky_2012_Mo__MO_269937397263_000 pair_coeff * * Mo #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 95.94 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31777.0908166668 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31777.0908166668/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31777.0908166668/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31777.0908166668/(1*1*${_u_distance}) variable V0_metal equal 31777.0908166668/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31777.0908166668*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31777.0908166668 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 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 -13553.84 -13553.84 -13634.755 -13634.755 313.15 313.15 31777.091 31777.091 2719.7564 2719.7564 1000 -13472.054 -13472.054 -13551.766 -13551.766 308.49277 308.49277 31947.933 31947.933 -235.99288 -235.99288 Loop time of 227.862 on 1 procs for 1000 steps with 2000 atoms Performance: 0.379 ns/day, 63.295 hours/ns, 4.389 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 227.65 | 227.65 | 227.65 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031341 | 0.031341 | 0.031341 | 0.0 | 0.01 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.17117 | 0.17117 | 0.17117 | 0.0 | 0.08 Other | | 0.01137 | | | 0.00 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13472.054 -13472.054 -13551.766 -13551.766 308.49277 308.49277 31947.933 31947.933 -235.99288 -235.99288 2000 -13470.245 -13470.245 -13548.116 -13548.116 301.36777 301.36777 31967.533 31967.533 -1853.5944 -1853.5944 Loop time of 223.653 on 1 procs for 1000 steps with 2000 atoms Performance: 0.386 ns/day, 62.126 hours/ns, 4.471 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 223.48 | 223.48 | 223.48 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048202 | 0.048202 | 0.048202 | 0.0 | 0.02 Output | 4.18e-05 | 4.18e-05 | 4.18e-05 | 0.0 | 0.00 Modify | 0.11031 | 0.11031 | 0.11031 | 0.0 | 0.05 Other | | 0.01147 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4436.00 ave 4436 max 4436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269868.0 ave 269868 max 269868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269868 Ave neighs/atom = 134.93400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13470.245 -13470.245 -13548.116 -13548.116 301.36777 301.36777 31967.533 31967.533 -1853.5944 -1853.5944 3000 -13473.793 -13473.793 -13557.033 -13557.033 322.15014 322.15014 31959.19 31959.19 -1977.322 -1977.322 Loop time of 237.5 on 1 procs for 1000 steps with 2000 atoms Performance: 0.364 ns/day, 65.972 hours/ns, 4.211 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.21 | 237.21 | 237.21 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058064 | 0.058064 | 0.058064 | 0.0 | 0.02 Output | 4.86e-05 | 4.86e-05 | 4.86e-05 | 0.0 | 0.00 Modify | 0.22531 | 0.22531 | 0.22531 | 0.0 | 0.09 Other | | 0.01162 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4444.00 ave 4444 max 4444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269276.0 ave 269276 max 269276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269276 Ave neighs/atom = 134.63800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13473.793 -13473.793 -13557.033 -13557.033 322.15014 322.15014 31959.19 31959.19 -1977.322 -1977.322 4000 -13469.06 -13469.06 -13555.297 -13555.297 333.74841 333.74841 31917.94 31917.94 1675.0254 1675.0254 Loop time of 221.779 on 1 procs for 1000 steps with 2000 atoms Performance: 0.390 ns/day, 61.605 hours/ns, 4.509 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 221.56 | 221.56 | 221.56 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050091 | 0.050091 | 0.050091 | 0.0 | 0.02 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.15886 | 0.15886 | 0.15886 | 0.0 | 0.07 Other | | 0.01171 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4449.00 ave 4449 max 4449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270006.0 ave 270006 max 270006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270006 Ave neighs/atom = 135.00300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13469.06 -13469.06 -13555.297 -13555.297 333.74841 333.74841 31917.94 31917.94 1675.0254 1675.0254 5000 -13473.09 -13473.09 -13550.228 -13550.228 298.53348 298.53348 31904.549 31904.549 3476.7442 3476.7442 Loop time of 208.835 on 1 procs for 1000 steps with 2000 atoms Performance: 0.414 ns/day, 58.010 hours/ns, 4.788 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.63 | 208.63 | 208.63 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041237 | 0.041237 | 0.041237 | 0.0 | 0.02 Output | 3.96e-05 | 3.96e-05 | 3.96e-05 | 0.0 | 0.00 Modify | 0.11875 | 0.11875 | 0.11875 | 0.0 | 0.06 Other | | 0.04196 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4439.00 ave 4439 max 4439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270170.0 ave 270170 max 270170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270170 Ave neighs/atom = 135.08500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 306.177739665562, Press = -30.0481111251411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13473.09 -13473.09 -13550.228 -13550.228 298.53348 298.53348 31904.549 31904.549 3476.7442 3476.7442 6000 -13471.019 -13471.019 -13553.506 -13553.506 319.23306 319.23306 31947.548 31947.548 -477.17356 -477.17356 Loop time of 187.351 on 1 procs for 1000 steps with 2000 atoms Performance: 0.461 ns/day, 52.042 hours/ns, 5.338 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.18 | 187.18 | 187.18 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027947 | 0.027947 | 0.027947 | 0.0 | 0.01 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.13123 | 0.13123 | 0.13123 | 0.0 | 0.07 Other | | 0.01125 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4480.00 ave 4480 max 4480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270022.0 ave 270022 max 270022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270022 Ave neighs/atom = 135.01100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.827308268899, Press = -26.4631216415205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13471.019 -13471.019 -13553.506 -13553.506 319.23306 319.23306 31947.548 31947.548 -477.17356 -477.17356 7000 -13473.633 -13473.633 -13559.868 -13559.868 333.73688 333.73688 31949.734 31949.734 -1286.5501 -1286.5501 Loop time of 189.995 on 1 procs for 1000 steps with 2000 atoms Performance: 0.455 ns/day, 52.776 hours/ns, 5.263 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.73 | 189.73 | 189.73 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067879 | 0.067879 | 0.067879 | 0.0 | 0.04 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.18155 | 0.18155 | 0.18155 | 0.0 | 0.10 Other | | 0.01132 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4450.00 ave 4450 max 4450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269890.0 ave 269890 max 269890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269890 Ave neighs/atom = 134.94500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.087908929556, Press = -15.2520857221576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13473.633 -13473.633 -13559.868 -13559.868 333.73688 333.73688 31949.734 31949.734 -1286.5501 -1286.5501 8000 -13470.787 -13470.787 -13549.189 -13549.189 303.42275 303.42275 31896.483 31896.483 3578.9619 3578.9619 Loop time of 176.662 on 1 procs for 1000 steps with 2000 atoms Performance: 0.489 ns/day, 49.073 hours/ns, 5.661 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.38 | 176.38 | 176.38 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067944 | 0.067944 | 0.067944 | 0.0 | 0.04 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.1989 | 0.1989 | 0.1989 | 0.0 | 0.11 Other | | 0.01136 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4474.00 ave 4474 max 4474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270314.0 ave 270314 max 270314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270314 Ave neighs/atom = 135.15700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.13802982658, Press = -22.6209699696423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13470.787 -13470.787 -13549.189 -13549.189 303.42275 303.42275 31896.483 31896.483 3578.9619 3578.9619 9000 -13472.074 -13472.074 -13554.205 -13554.205 317.85421 317.85421 31912.006 31912.006 2206.9848 2206.9848 Loop time of 177.097 on 1 procs for 1000 steps with 2000 atoms Performance: 0.488 ns/day, 49.194 hours/ns, 5.647 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.95 | 176.95 | 176.95 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027876 | 0.027876 | 0.027876 | 0.0 | 0.02 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.11075 | 0.11075 | 0.11075 | 0.0 | 0.06 Other | | 0.01129 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494.00 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269816.0 ave 269816 max 269816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269816 Ave neighs/atom = 134.90800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.874561105735, Press = 6.58974505111873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13472.074 -13472.074 -13554.205 -13554.205 317.85421 317.85421 31912.006 31912.006 2206.9848 2206.9848 10000 -13475.329 -13475.329 -13552.588 -13552.588 298.99969 298.99969 31981.235 31981.235 -3263.0964 -3263.0964 Loop time of 168.828 on 1 procs for 1000 steps with 2000 atoms Performance: 0.512 ns/day, 46.897 hours/ns, 5.923 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.65 | 168.65 | 168.65 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068257 | 0.068257 | 0.068257 | 0.0 | 0.04 Output | 6.16e-05 | 6.16e-05 | 6.16e-05 | 0.0 | 0.00 Modify | 0.093799 | 0.093799 | 0.093799 | 0.0 | 0.06 Other | | 0.01138 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4511.00 ave 4511 max 4511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270220.0 ave 270220 max 270220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270220 Ave neighs/atom = 135.11000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.166390847342, Press = 4.82494601614165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13475.329 -13475.329 -13552.588 -13552.588 298.99969 298.99969 31981.235 31981.235 -3263.0964 -3263.0964 11000 -13470.842 -13470.842 -13545.985 -13545.985 290.80778 290.80778 31940.979 31940.979 598.08642 598.08642 Loop time of 169.659 on 1 procs for 1000 steps with 2000 atoms Performance: 0.509 ns/day, 47.127 hours/ns, 5.894 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.49 | 169.49 | 169.49 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047817 | 0.047817 | 0.047817 | 0.0 | 0.03 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.11165 | 0.11165 | 0.11165 | 0.0 | 0.07 Other | | 0.01136 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4444.00 ave 4444 max 4444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269706.0 ave 269706 max 269706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269706 Ave neighs/atom = 134.85300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.058841516276, Press = -7.4437843204869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13470.842 -13470.842 -13545.985 -13545.985 290.80778 290.80778 31940.979 31940.979 598.08642 598.08642 12000 -13471.853 -13471.853 -13546.344 -13546.344 288.28895 288.28895 31901.117 31901.117 3517.6737 3517.6737 Loop time of 163.529 on 1 procs for 1000 steps with 2000 atoms Performance: 0.528 ns/day, 45.425 hours/ns, 6.115 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.38 | 163.38 | 163.38 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027781 | 0.027781 | 0.027781 | 0.0 | 0.02 Output | 0.0001246 | 0.0001246 | 0.0001246 | 0.0 | 0.00 Modify | 0.11135 | 0.11135 | 0.11135 | 0.0 | 0.07 Other | | 0.0113 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4457.00 ave 4457 max 4457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269458.0 ave 269458 max 269458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269458 Ave neighs/atom = 134.72900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.2198207622, Press = -3.07465063841888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13471.853 -13471.853 -13546.344 -13546.344 288.28895 288.28895 31901.117 31901.117 3517.6737 3517.6737 13000 -13473.415 -13473.415 -13550.381 -13550.381 297.8649 297.8649 31925.118 31925.118 1406.2225 1406.2225 Loop time of 165.551 on 1 procs for 1000 steps with 2000 atoms Performance: 0.522 ns/day, 45.986 hours/ns, 6.040 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 165.42 | 165.42 | 165.42 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029005 | 0.029005 | 0.029005 | 0.0 | 0.02 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.093548 | 0.093548 | 0.093548 | 0.0 | 0.06 Other | | 0.01239 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4552.00 ave 4552 max 4552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269564.0 ave 269564 max 269564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269564 Ave neighs/atom = 134.78200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.25521829441, Press = 2.16161581713285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13473.415 -13473.415 -13550.381 -13550.381 297.8649 297.8649 31925.118 31925.118 1406.2225 1406.2225 14000 -13473.72 -13473.72 -13553.099 -13553.099 307.20763 307.20763 31976.887 31976.887 -2835.5579 -2835.5579 Loop time of 164.078 on 1 procs for 1000 steps with 2000 atoms Performance: 0.527 ns/day, 45.577 hours/ns, 6.095 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.91 | 163.91 | 163.91 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027913 | 0.027913 | 0.027913 | 0.0 | 0.02 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.13158 | 0.13158 | 0.13158 | 0.0 | 0.08 Other | | 0.0114 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4471.00 ave 4471 max 4471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269696.0 ave 269696 max 269696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269696 Ave neighs/atom = 134.84800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.572810890896, Press = -4.17025229355961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13473.72 -13473.72 -13553.099 -13553.099 307.20763 307.20763 31976.887 31976.887 -2835.5579 -2835.5579 15000 -13470.427 -13470.427 -13550.343 -13550.343 309.28295 309.28295 31942.82 31942.82 119.61308 119.61308 Loop time of 165.199 on 1 procs for 1000 steps with 2000 atoms Performance: 0.523 ns/day, 45.889 hours/ns, 6.053 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 165.01 | 165.01 | 165.01 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067701 | 0.067701 | 0.067701 | 0.0 | 0.04 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.11156 | 0.11156 | 0.11156 | 0.0 | 0.07 Other | | 0.01135 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4449.00 ave 4449 max 4449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269838.0 ave 269838 max 269838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269838 Ave neighs/atom = 134.91900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.520115148177, Press = -4.40826272146025 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13470.427 -13470.427 -13550.343 -13550.343 309.28295 309.28295 31942.82 31942.82 119.61308 119.61308 16000 -13473.713 -13473.713 -13555.138 -13555.138 315.12066 315.12066 31930.933 31930.933 310.1527 310.1527 Loop time of 167.006 on 1 procs for 1000 steps with 2000 atoms Performance: 0.517 ns/day, 46.390 hours/ns, 5.988 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166.85 | 166.85 | 166.85 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047967 | 0.047967 | 0.047967 | 0.0 | 0.03 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.091501 | 0.091501 | 0.091501 | 0.0 | 0.05 Other | | 0.01131 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4435.00 ave 4435 max 4435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269508.0 ave 269508 max 269508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269508 Ave neighs/atom = 134.75400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.38120327777, Press = -4.57505987389438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13473.713 -13473.713 -13555.138 -13555.138 315.12066 315.12066 31930.933 31930.933 310.1527 310.1527 17000 -13473.065 -13473.065 -13554.066 -13554.066 313.48511 313.48511 31930.353 31930.353 525.29341 525.29341 Loop time of 165.888 on 1 procs for 1000 steps with 2000 atoms Performance: 0.521 ns/day, 46.080 hours/ns, 6.028 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 165.74 | 165.74 | 165.74 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029515 | 0.029515 | 0.029515 | 0.0 | 0.02 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.10272 | 0.10272 | 0.10272 | 0.0 | 0.06 Other | | 0.01138 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4503.00 ave 4503 max 4503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269892.0 ave 269892 max 269892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269892 Ave neighs/atom = 134.94600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.40766758935, Press = 0.322178647883252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13473.065 -13473.065 -13554.066 -13554.066 313.48511 313.48511 31930.353 31930.353 525.29341 525.29341 18000 -13471.691 -13471.691 -13551.289 -13551.289 308.05233 308.05233 31989.247 31989.247 -3454.2584 -3454.2584 Loop time of 157.48 on 1 procs for 1000 steps with 2000 atoms Performance: 0.549 ns/day, 43.744 hours/ns, 6.350 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.32 | 157.32 | 157.32 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028251 | 0.028251 | 0.028251 | 0.0 | 0.02 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.12383 | 0.12383 | 0.12383 | 0.0 | 0.08 Other | | 0.01136 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489.00 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269944.0 ave 269944 max 269944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269944 Ave neighs/atom = 134.97200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.362966024158, Press = -1.114508948738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13471.691 -13471.691 -13551.289 -13551.289 308.05233 308.05233 31989.247 31989.247 -3454.2584 -3454.2584 19000 -13475.654 -13475.654 -13551.339 -13551.339 292.90779 292.90779 31972.492 31972.492 -2451.5146 -2451.5146 Loop time of 181.231 on 1 procs for 1000 steps with 2000 atoms Performance: 0.477 ns/day, 50.342 hours/ns, 5.518 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 181.03 | 181.03 | 181.03 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028034 | 0.028034 | 0.028034 | 0.0 | 0.02 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.16111 | 0.16111 | 0.16111 | 0.0 | 0.09 Other | | 0.01131 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490.00 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269422.0 ave 269422 max 269422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269422 Ave neighs/atom = 134.71100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.280915606489, Press = -7.99124634210963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13475.654 -13475.654 -13551.339 -13551.339 292.90779 292.90779 31972.492 31972.492 -2451.5146 -2451.5146 20000 -13469.726 -13469.726 -13551.187 -13551.187 315.26085 315.26085 31914.747 31914.747 2302.7846 2302.7846 Loop time of 206.917 on 1 procs for 1000 steps with 2000 atoms Performance: 0.418 ns/day, 57.477 hours/ns, 4.833 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.67 | 206.67 | 206.67 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047597 | 0.047597 | 0.047597 | 0.0 | 0.02 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.19122 | 0.19122 | 0.19122 | 0.0 | 0.09 Other | | 0.01115 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4469.00 ave 4469 max 4469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269498.0 ave 269498 max 269498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269498 Ave neighs/atom = 134.74900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.240936359174, Press = -1.1472389862344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13469.726 -13469.726 -13551.187 -13551.187 315.26085 315.26085 31914.747 31914.747 2302.7846 2302.7846 21000 -13476.802 -13476.802 -13552.553 -13552.553 293.16671 293.16671 31933.848 31933.848 426.97934 426.97934 Loop time of 213.916 on 1 procs for 1000 steps with 2000 atoms Performance: 0.404 ns/day, 59.421 hours/ns, 4.675 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 213.71 | 213.71 | 213.71 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087764 | 0.087764 | 0.087764 | 0.0 | 0.04 Output | 6.55e-05 | 6.55e-05 | 6.55e-05 | 0.0 | 0.00 Modify | 0.11122 | 0.11122 | 0.11122 | 0.0 | 0.05 Other | | 0.01122 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490.00 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269974.0 ave 269974 max 269974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269974 Ave neighs/atom = 134.98700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.160561283434, Press = 0.33289989009588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13476.802 -13476.802 -13552.553 -13552.553 293.16671 293.16671 31933.848 31933.848 426.97934 426.97934 22000 -13470.481 -13470.481 -13551.083 -13551.083 311.93939 311.93939 31956.467 31956.467 -949.41983 -949.41983 Loop time of 200.19 on 1 procs for 1000 steps with 2000 atoms Performance: 0.432 ns/day, 55.608 hours/ns, 4.995 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.99 | 199.99 | 199.99 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02796 | 0.02796 | 0.02796 | 0.0 | 0.01 Output | 2.35e-05 | 2.35e-05 | 2.35e-05 | 0.0 | 0.00 Modify | 0.13658 | 0.13658 | 0.13658 | 0.0 | 0.07 Other | | 0.03163 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513.00 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269758.0 ave 269758 max 269758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269758 Ave neighs/atom = 134.87900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.170613083523, Press = -2.5294811409948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13470.481 -13470.481 -13551.083 -13551.083 311.93939 311.93939 31956.467 31956.467 -949.41983 -949.41983 23000 -13470.198 -13470.198 -13552.821 -13552.821 319.76022 319.76022 31952.985 31952.985 -774.51108 -774.51108 Loop time of 205.35 on 1 procs for 1000 steps with 2000 atoms Performance: 0.421 ns/day, 57.042 hours/ns, 4.870 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.13 | 205.13 | 205.13 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027554 | 0.027554 | 0.027554 | 0.0 | 0.01 Output | 2.69e-05 | 2.69e-05 | 2.69e-05 | 0.0 | 0.00 Modify | 0.17064 | 0.17064 | 0.17064 | 0.0 | 0.08 Other | | 0.02147 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4428.00 ave 4428 max 4428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269610.0 ave 269610 max 269610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269610 Ave neighs/atom = 134.80500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.260037044044, Press = -4.2617723869403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13470.198 -13470.198 -13552.821 -13552.821 319.76022 319.76022 31952.985 31952.985 -774.51108 -774.51108 24000 -13472.143 -13472.143 -13553.435 -13553.435 314.6084 314.6084 31915.678 31915.678 1754.6095 1754.6095 Loop time of 192.678 on 1 procs for 1000 steps with 2000 atoms Performance: 0.448 ns/day, 53.522 hours/ns, 5.190 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.53 | 192.53 | 192.53 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027234 | 0.027234 | 0.027234 | 0.0 | 0.01 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.11293 | 0.11293 | 0.11293 | 0.0 | 0.06 Other | | 0.01099 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4504.00 ave 4504 max 4504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269924.0 ave 269924 max 269924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269924 Ave neighs/atom = 134.96200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.341998399583, Press = -0.0352999654765049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13472.143 -13472.143 -13553.435 -13553.435 314.6084 314.6084 31915.678 31915.678 1754.6095 1754.6095 25000 -13470.015 -13470.015 -13550.554 -13550.554 311.69545 311.69545 31961.34 31961.34 -1456.9871 -1456.9871 Loop time of 238.898 on 1 procs for 1000 steps with 2000 atoms Performance: 0.362 ns/day, 66.360 hours/ns, 4.186 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.61 | 238.61 | 238.61 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067505 | 0.067505 | 0.067505 | 0.0 | 0.03 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.19126 | 0.19126 | 0.19126 | 0.0 | 0.08 Other | | 0.03104 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4480.00 ave 4480 max 4480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270068.0 ave 270068 max 270068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270068 Ave neighs/atom = 135.03400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.449414178706, Press = -0.00836975528779727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13470.015 -13470.015 -13550.554 -13550.554 311.69545 311.69545 31961.34 31961.34 -1456.9871 -1456.9871 26000 -13472.644 -13472.644 -13554.23 -13554.23 315.74703 315.74703 31976.013 31976.013 -2762.5438 -2762.5438 Loop time of 258.31 on 1 procs for 1000 steps with 2000 atoms Performance: 0.334 ns/day, 71.753 hours/ns, 3.871 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 258.1 | 258.1 | 258.1 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047366 | 0.047366 | 0.047366 | 0.0 | 0.02 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.12918 | 0.12918 | 0.12918 | 0.0 | 0.05 Other | | 0.03143 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4445.00 ave 4445 max 4445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269434.0 ave 269434 max 269434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269434 Ave neighs/atom = 134.71700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.544434520069, Press = -3.73619146030757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13472.644 -13472.644 -13554.23 -13554.23 315.74703 315.74703 31976.013 31976.013 -2762.5438 -2762.5438 27000 -13471.847 -13471.847 -13552.965 -13552.965 313.93476 313.93476 31904.137 31904.137 2946.0641 2946.0641 Loop time of 258.671 on 1 procs for 1000 steps with 2000 atoms Performance: 0.334 ns/day, 71.853 hours/ns, 3.866 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 258.45 | 258.45 | 258.45 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047075 | 0.047075 | 0.047075 | 0.0 | 0.02 Output | 2.63e-05 | 2.63e-05 | 2.63e-05 | 0.0 | 0.00 Modify | 0.16503 | 0.16503 | 0.16503 | 0.0 | 0.06 Other | | 0.01094 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4442.00 ave 4442 max 4442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269718.0 ave 269718 max 269718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269718 Ave neighs/atom = 134.85900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.703696848636, Press = -1.51684907171957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13471.847 -13471.847 -13552.965 -13552.965 313.93476 313.93476 31904.137 31904.137 2946.0641 2946.0641 28000 -13471.103 -13471.103 -13551.423 -13551.423 310.84462 310.84462 31939.086 31939.086 57.354447 57.354447 Loop time of 253.548 on 1 procs for 1000 steps with 2000 atoms Performance: 0.341 ns/day, 70.430 hours/ns, 3.944 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 253.36 | 253.36 | 253.36 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04922 | 0.04922 | 0.04922 | 0.0 | 0.02 Output | 2.64e-05 | 2.64e-05 | 2.64e-05 | 0.0 | 0.00 Modify | 0.1305 | 0.1305 | 0.1305 | 0.0 | 0.05 Other | | 0.01118 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477.00 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270170.0 ave 270170 max 270170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270170 Ave neighs/atom = 135.08500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.703771655113, Press = 0.527302704723461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13471.103 -13471.103 -13551.423 -13551.423 310.84462 310.84462 31939.086 31939.086 57.354447 57.354447 29000 -13474.418 -13474.418 -13554.683 -13554.683 310.63602 310.63602 31951.293 31951.293 -1084.0076 -1084.0076 Loop time of 255.948 on 1 procs for 1000 steps with 2000 atoms Performance: 0.338 ns/day, 71.097 hours/ns, 3.907 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 255.63 | 255.63 | 255.63 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067758 | 0.067758 | 0.067758 | 0.0 | 0.03 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.24116 | 0.24116 | 0.24116 | 0.0 | 0.09 Other | | 0.01098 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4481.00 ave 4481 max 4481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269816.0 ave 269816 max 269816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269816 Ave neighs/atom = 134.90800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.698594008949, Press = -0.690742926376939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13474.418 -13474.418 -13554.683 -13554.683 310.63602 310.63602 31951.293 31951.293 -1084.0076 -1084.0076 30000 -13471.802 -13471.802 -13554.412 -13554.412 319.70733 319.70733 31948.365 31948.365 -669.22285 -669.22285 Loop time of 243.06 on 1 procs for 1000 steps with 2000 atoms Performance: 0.355 ns/day, 67.517 hours/ns, 4.114 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 242.76 | 242.76 | 242.76 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11709 | 0.11709 | 0.11709 | 0.0 | 0.05 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.15093 | 0.15093 | 0.15093 | 0.0 | 0.06 Other | | 0.03121 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406.00 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269910.0 ave 269910 max 269910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269910 Ave neighs/atom = 134.95500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.658609139138, Press = -2.39399045685485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13471.802 -13471.802 -13554.412 -13554.412 319.70733 319.70733 31948.365 31948.365 -669.22285 -669.22285 31000 -13467.997 -13467.997 -13552.53 -13552.53 327.15021 327.15021 31902.405 31902.405 3221.5903 3221.5903 Loop time of 226.828 on 1 procs for 1000 steps with 2000 atoms Performance: 0.381 ns/day, 63.008 hours/ns, 4.409 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 226.58 | 226.58 | 226.58 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026772 | 0.026772 | 0.026772 | 0.0 | 0.01 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.18965 | 0.18965 | 0.18965 | 0.0 | 0.08 Other | | 0.03103 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4423.00 ave 4423 max 4423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269920.0 ave 269920 max 269920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269920 Ave neighs/atom = 134.96000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.669223399388, Press = -1.25325172315481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13467.997 -13467.997 -13552.53 -13552.53 327.15021 327.15021 31902.405 31902.405 3221.5903 3221.5903 32000 -13473.257 -13473.257 -13553.178 -13553.178 309.3037 309.3037 31925.185 31925.185 1177.0942 1177.0942 Loop time of 232.549 on 1 procs for 1000 steps with 2000 atoms Performance: 0.372 ns/day, 64.597 hours/ns, 4.300 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.33 | 232.33 | 232.33 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047161 | 0.047161 | 0.047161 | 0.0 | 0.02 Output | 3.91e-05 | 3.91e-05 | 3.91e-05 | 0.0 | 0.00 Modify | 0.16038 | 0.16038 | 0.16038 | 0.0 | 0.07 Other | | 0.01134 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4459.00 ave 4459 max 4459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270112.0 ave 270112 max 270112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270112 Ave neighs/atom = 135.05600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.755629484515, Press = 2.97900386878463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13473.257 -13473.257 -13553.178 -13553.178 309.3037 309.3037 31925.185 31925.185 1177.0942 1177.0942 33000 -13469.595 -13469.595 -13553.787 -13553.787 325.82881 325.82881 31985.693 31985.693 -3260.462 -3260.462 Loop time of 226.739 on 1 procs for 1000 steps with 2000 atoms Performance: 0.381 ns/day, 62.983 hours/ns, 4.410 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 226.49 | 226.49 | 226.49 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087405 | 0.087405 | 0.087405 | 0.0 | 0.04 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.1505 | 0.1505 | 0.1505 | 0.0 | 0.07 Other | | 0.01107 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4484.00 ave 4484 max 4484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269882.0 ave 269882 max 269882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269882 Ave neighs/atom = 134.94100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.817609724534, Press = -0.854993530866977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13469.595 -13469.595 -13553.787 -13553.787 325.82881 325.82881 31985.693 31985.693 -3260.462 -3260.462 34000 -13473.445 -13473.445 -13552.595 -13552.595 306.32105 306.32105 31933.229 31933.229 577.95883 577.95883 Loop time of 206.965 on 1 procs for 1000 steps with 2000 atoms Performance: 0.417 ns/day, 57.490 hours/ns, 4.832 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.82 | 206.82 | 206.82 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026814 | 0.026814 | 0.026814 | 0.0 | 0.01 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.11026 | 0.11026 | 0.11026 | 0.0 | 0.05 Other | | 0.01131 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4413.00 ave 4413 max 4413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269856.0 ave 269856 max 269856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269856 Ave neighs/atom = 134.92800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.843344000891, Press = -2.11174071179504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13473.445 -13473.445 -13552.595 -13552.595 306.32105 306.32105 31933.229 31933.229 577.95883 577.95883 35000 -13471.547 -13471.547 -13553.574 -13553.574 317.45321 317.45321 31921.098 31921.098 1751.6839 1751.6839 Loop time of 200.545 on 1 procs for 1000 steps with 2000 atoms Performance: 0.431 ns/day, 55.707 hours/ns, 4.986 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.38 | 200.38 | 200.38 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027617 | 0.027617 | 0.027617 | 0.0 | 0.01 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.12158 | 0.12158 | 0.12158 | 0.0 | 0.06 Other | | 0.01118 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4468.00 ave 4468 max 4468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269992.0 ave 269992 max 269992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269992 Ave neighs/atom = 134.99600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.832860865799, Press = -0.957466679218552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13471.547 -13471.547 -13553.574 -13553.574 317.45321 317.45321 31921.098 31921.098 1751.6839 1751.6839 36000 -13471.333 -13471.333 -13555.591 -13555.591 326.08519 326.08519 31941.783 31941.783 -214.03819 -214.03819 Loop time of 185.579 on 1 procs for 1000 steps with 2000 atoms Performance: 0.466 ns/day, 51.550 hours/ns, 5.389 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 185.35 | 185.35 | 185.35 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067325 | 0.067325 | 0.067325 | 0.0 | 0.04 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.13048 | 0.13048 | 0.13048 | 0.0 | 0.07 Other | | 0.03097 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4455.00 ave 4455 max 4455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270050.0 ave 270050 max 270050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270050 Ave neighs/atom = 135.02500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.783020256117, Press = 0.261697103250242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13471.333 -13471.333 -13555.591 -13555.591 326.08519 326.08519 31941.783 31941.783 -214.03819 -214.03819 37000 -13475.5 -13475.5 -13557.048 -13557.048 315.60234 315.60234 31947.641 31947.641 -859.38478 -859.38478 Loop time of 188.113 on 1 procs for 1000 steps with 2000 atoms Performance: 0.459 ns/day, 52.254 hours/ns, 5.316 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.91 | 187.91 | 187.91 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066829 | 0.066829 | 0.066829 | 0.0 | 0.04 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.13034 | 0.13034 | 0.13034 | 0.0 | 0.07 Other | | 0.01097 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4418.00 ave 4418 max 4418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270092.0 ave 270092 max 270092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270092 Ave neighs/atom = 135.04600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.750064700736, Press = 0.130274439792006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13475.5 -13475.5 -13557.048 -13557.048 315.60234 315.60234 31947.641 31947.641 -859.38478 -859.38478 38000 -13471.641 -13471.641 -13551.391 -13551.391 308.64221 308.64221 31951.541 31951.541 -603.93221 -603.93221 Loop time of 190.724 on 1 procs for 1000 steps with 2000 atoms Performance: 0.453 ns/day, 52.979 hours/ns, 5.243 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.52 | 190.52 | 190.52 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057011 | 0.057011 | 0.057011 | 0.0 | 0.03 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.14025 | 0.14025 | 0.14025 | 0.0 | 0.07 Other | | 0.01103 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415.00 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270218.0 ave 270218 max 270218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270218 Ave neighs/atom = 135.10900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.744690959745, Press = -2.18449607736821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13471.641 -13471.641 -13551.391 -13551.391 308.64221 308.64221 31951.541 31951.541 -603.93221 -603.93221 39000 -13466.601 -13466.601 -13549.872 -13549.872 322.2683 322.2683 31908.613 31908.613 2846.6912 2846.6912 Loop time of 200.298 on 1 procs for 1000 steps with 2000 atoms Performance: 0.431 ns/day, 55.638 hours/ns, 4.993 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.05 | 200.05 | 200.05 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046941 | 0.046941 | 0.046941 | 0.0 | 0.02 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.17144 | 0.17144 | 0.17144 | 0.0 | 0.09 Other | | 0.03108 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4402.00 ave 4402 max 4402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269798.0 ave 269798 max 269798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269798 Ave neighs/atom = 134.89900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.797945838684, Press = -1.7467213974254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13466.601 -13466.601 -13549.872 -13549.872 322.2683 322.2683 31908.613 31908.613 2846.6912 2846.6912 40000 -13472.917 -13472.917 -13556.714 -13556.714 324.30243 324.30243 31923.631 31923.631 1041.2224 1041.2224 Loop time of 229.061 on 1 procs for 1000 steps with 2000 atoms Performance: 0.377 ns/day, 63.628 hours/ns, 4.366 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.73 | 228.73 | 228.73 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028074 | 0.028074 | 0.028074 | 0.0 | 0.01 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.24372 | 0.24372 | 0.24372 | 0.0 | 0.11 Other | | 0.06257 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4467.00 ave 4467 max 4467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269948.0 ave 269948 max 269948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269948 Ave neighs/atom = 134.97400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.858828796876, Press = 0.832374407321189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13472.917 -13472.917 -13556.714 -13556.714 324.30243 324.30243 31923.631 31923.631 1041.2224 1041.2224 41000 -13470.6 -13470.6 -13550.448 -13550.448 309.02125 309.02125 31942.085 31942.085 343.2773 343.2773 Loop time of 231.424 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.285 hours/ns, 4.321 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.26 | 231.26 | 231.26 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067484 | 0.067484 | 0.067484 | 0.0 | 0.03 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.090594 | 0.090594 | 0.090594 | 0.0 | 0.04 Other | | 0.01117 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4434.00 ave 4434 max 4434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270294.0 ave 270294 max 270294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270294 Ave neighs/atom = 135.14700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.8264504131, Press = -0.124555594822021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13470.6 -13470.6 -13550.448 -13550.448 309.02125 309.02125 31942.085 31942.085 343.2773 343.2773 42000 -13470.731 -13470.731 -13550.46 -13550.46 308.55969 308.55969 31947.17 31947.17 -109.49178 -109.49178 Loop time of 212.787 on 1 procs for 1000 steps with 2000 atoms Performance: 0.406 ns/day, 59.107 hours/ns, 4.700 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 212.6 | 212.6 | 212.6 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047578 | 0.047578 | 0.047578 | 0.0 | 0.02 Output | 2.24e-05 | 2.24e-05 | 2.24e-05 | 0.0 | 0.00 Modify | 0.11127 | 0.11127 | 0.11127 | 0.0 | 0.05 Other | | 0.03129 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4435.00 ave 4435 max 4435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269868.0 ave 269868 max 269868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269868 Ave neighs/atom = 134.93400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.779378502364, Press = -1.03211960367308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13470.731 -13470.731 -13550.46 -13550.46 308.55969 308.55969 31947.17 31947.17 -109.49178 -109.49178 43000 -13471.159 -13471.159 -13553.485 -13553.485 318.61138 318.61138 31952.293 31952.293 -847.0835 -847.0835 Loop time of 198.573 on 1 procs for 1000 steps with 2000 atoms Performance: 0.435 ns/day, 55.159 hours/ns, 5.036 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.31 | 198.31 | 198.31 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027498 | 0.027498 | 0.027498 | 0.0 | 0.01 Output | 2.11e-05 | 2.11e-05 | 2.11e-05 | 0.0 | 0.00 Modify | 0.22072 | 0.22072 | 0.22072 | 0.0 | 0.11 Other | | 0.01114 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4456.00 ave 4456 max 4456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269748.0 ave 269748 max 269748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269748 Ave neighs/atom = 134.87400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.818747414689, Press = -0.996279595660337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13471.159 -13471.159 -13553.485 -13553.485 318.61138 318.61138 31952.293 31952.293 -847.0835 -847.0835 44000 -13467.898 -13467.898 -13550.647 -13550.647 320.2437 320.2437 31947.356 31947.356 -143.29136 -143.29136 Loop time of 211.207 on 1 procs for 1000 steps with 2000 atoms Performance: 0.409 ns/day, 58.668 hours/ns, 4.735 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 210.98 | 210.98 | 210.98 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047685 | 0.047685 | 0.047685 | 0.0 | 0.02 Output | 6.01e-05 | 6.01e-05 | 6.01e-05 | 0.0 | 0.00 Modify | 0.16624 | 0.16624 | 0.16624 | 0.0 | 0.08 Other | | 0.01147 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4427.00 ave 4427 max 4427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269868.0 ave 269868 max 269868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269868 Ave neighs/atom = 134.93400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.810197271594, Press = -1.01733810907794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13467.898 -13467.898 -13550.647 -13550.647 320.2437 320.2437 31947.356 31947.356 -143.29136 -143.29136 45000 -13473.314 -13473.314 -13552.338 -13552.338 305.83051 305.83051 31927.901 31927.901 1086.0005 1086.0005 Loop time of 201.554 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.987 hours/ns, 4.961 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.4 | 201.4 | 201.4 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027574 | 0.027574 | 0.027574 | 0.0 | 0.01 Output | 2.34e-05 | 2.34e-05 | 2.34e-05 | 0.0 | 0.00 Modify | 0.11119 | 0.11119 | 0.11119 | 0.0 | 0.06 Other | | 0.01115 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4439.00 ave 4439 max 4439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269800.0 ave 269800 max 269800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269800 Ave neighs/atom = 134.90000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.870185342421, Press = -0.338153167319297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13473.314 -13473.314 -13552.338 -13552.338 305.83051 305.83051 31927.901 31927.901 1086.0005 1086.0005 46000 -13471.316 -13471.316 -13552.047 -13552.047 312.43543 312.43543 31955.269 31955.269 -941.86402 -941.86402 Loop time of 211.405 on 1 procs for 1000 steps with 2000 atoms Performance: 0.409 ns/day, 58.724 hours/ns, 4.730 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 211.09 | 211.09 | 211.09 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08883 | 0.08883 | 0.08883 | 0.0 | 0.04 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.19147 | 0.19147 | 0.19147 | 0.0 | 0.09 Other | | 0.03114 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4440.00 ave 4440 max 4440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269922.0 ave 269922 max 269922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269922 Ave neighs/atom = 134.96100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.824476008852, Press = 0.0218753874039704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13471.316 -13471.316 -13552.047 -13552.047 312.43543 312.43543 31955.269 31955.269 -941.86402 -941.86402 47000 -13472.831 -13472.831 -13552.273 -13552.273 307.447 307.447 31961.141 31961.141 -1604.8251 -1604.8251 Loop time of 205.866 on 1 procs for 1000 steps with 2000 atoms Performance: 0.420 ns/day, 57.185 hours/ns, 4.858 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.65 | 205.65 | 205.65 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048235 | 0.048235 | 0.048235 | 0.0 | 0.02 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.15174 | 0.15174 | 0.15174 | 0.0 | 0.07 Other | | 0.01141 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4505.00 ave 4505 max 4505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269836.0 ave 269836 max 269836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269836 Ave neighs/atom = 134.91800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.802478769437, Press = -1.54685282873788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13472.831 -13472.831 -13552.273 -13552.273 307.447 307.447 31961.141 31961.141 -1604.8251 -1604.8251 48000 -13468.548 -13468.548 -13550.479 -13550.479 317.08275 317.08275 31914.972 31914.972 2257.1924 2257.1924 Loop time of 173.301 on 1 procs for 1000 steps with 2000 atoms Performance: 0.499 ns/day, 48.139 hours/ns, 5.770 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.13 | 173.13 | 173.13 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047169 | 0.047169 | 0.047169 | 0.0 | 0.03 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.11111 | 0.11111 | 0.11111 | 0.0 | 0.06 Other | | 0.01117 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4403.00 ave 4403 max 4403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269832.0 ave 269832 max 269832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269832 Ave neighs/atom = 134.91600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.823909935408, Press = -1.41496972495763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13468.548 -13468.548 -13550.479 -13550.479 317.08275 317.08275 31914.972 31914.972 2257.1924 2257.1924 49000 -13472.996 -13472.996 -13553.143 -13553.143 310.18023 310.18023 31916.991 31916.991 1787.5009 1787.5009 Loop time of 156.865 on 1 procs for 1000 steps with 2000 atoms Performance: 0.551 ns/day, 43.573 hours/ns, 6.375 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.71 | 156.71 | 156.71 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027686 | 0.027686 | 0.027686 | 0.0 | 0.02 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.11084 | 0.11084 | 0.11084 | 0.0 | 0.07 Other | | 0.01126 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518.00 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269820.0 ave 269820 max 269820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269820 Ave neighs/atom = 134.91000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.868351716063, Press = 0.38468045272379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13472.996 -13472.996 -13553.143 -13553.143 310.18023 310.18023 31916.991 31916.991 1787.5009 1787.5009 50000 -13470.888 -13470.888 -13552.423 -13552.423 315.55009 315.55009 31965.332 31965.332 -1713.3663 -1713.3663 Loop time of 154.082 on 1 procs for 1000 steps with 2000 atoms Performance: 0.561 ns/day, 42.801 hours/ns, 6.490 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.91 | 153.91 | 153.91 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027341 | 0.027341 | 0.027341 | 0.0 | 0.02 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.13067 | 0.13067 | 0.13067 | 0.0 | 0.08 Other | | 0.01133 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4435.00 ave 4435 max 4435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269946.0 ave 269946 max 269946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269946 Ave neighs/atom = 134.97300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.911616280349, Press = -0.399990613321511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13470.888 -13470.888 -13552.423 -13552.423 315.55009 315.55009 31965.332 31965.332 -1713.3663 -1713.3663 51000 -13471.467 -13471.467 -13550.319 -13550.319 305.16562 305.16562 31941.182 31941.182 141.61821 141.61821 Loop time of 141.224 on 1 procs for 1000 steps with 2000 atoms Performance: 0.612 ns/day, 39.229 hours/ns, 7.081 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.07 | 141.07 | 141.07 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027513 | 0.027513 | 0.027513 | 0.0 | 0.02 Output | 2.58e-05 | 2.58e-05 | 2.58e-05 | 0.0 | 0.00 Modify | 0.11149 | 0.11149 | 0.11149 | 0.0 | 0.08 Other | | 0.01122 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4417.00 ave 4417 max 4417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269806.0 ave 269806 max 269806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269806 Ave neighs/atom = 134.90300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.925089286765, Press = -0.748454780901843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13471.467 -13471.467 -13550.319 -13550.319 305.16562 305.16562 31941.182 31941.182 141.61821 141.61821 52000 -13475.137 -13475.137 -13555.729 -13555.729 311.90019 311.90019 31935.372 31935.372 58.0102 58.0102 Loop time of 140.353 on 1 procs for 1000 steps with 2000 atoms Performance: 0.616 ns/day, 38.987 hours/ns, 7.125 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.22 | 140.22 | 140.22 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027343 | 0.027343 | 0.027343 | 0.0 | 0.02 Output | 2.62e-05 | 2.62e-05 | 2.62e-05 | 0.0 | 0.00 Modify | 0.09226 | 0.09226 | 0.09226 | 0.0 | 0.07 Other | | 0.01116 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4466.00 ave 4466 max 4466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269788.0 ave 269788 max 269788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269788 Ave neighs/atom = 134.89400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.901782708146, Press = -0.81153147015764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13475.137 -13475.137 -13555.729 -13555.729 311.90019 311.90019 31935.372 31935.372 58.0102 58.0102 53000 -13469.141 -13469.141 -13551.279 -13551.279 317.88236 317.88236 31952.681 31952.681 -731.80602 -731.80602 Loop time of 142.262 on 1 procs for 1000 steps with 2000 atoms Performance: 0.607 ns/day, 39.517 hours/ns, 7.029 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.07 | 142.07 | 142.07 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027848 | 0.027848 | 0.027848 | 0.0 | 0.02 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.15046 | 0.15046 | 0.15046 | 0.0 | 0.11 Other | | 0.01125 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491.00 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270066.0 ave 270066 max 270066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270066 Ave neighs/atom = 135.03300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.899654638959, Press = -0.137290808972741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13469.141 -13469.141 -13551.279 -13551.279 317.88236 317.88236 31952.681 31952.681 -731.80602 -731.80602 54000 -13471.736 -13471.736 -13554.514 -13554.514 320.36249 320.36249 31987.241 31987.241 -3798.9378 -3798.9378 Loop time of 143.739 on 1 procs for 1000 steps with 2000 atoms Performance: 0.601 ns/day, 39.928 hours/ns, 6.957 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.6 | 143.6 | 143.6 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030316 | 0.030316 | 0.030316 | 0.0 | 0.02 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.10217 | 0.10217 | 0.10217 | 0.0 | 0.07 Other | | 0.01127 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4427.00 ave 4427 max 4427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269706.0 ave 269706 max 269706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269706 Ave neighs/atom = 134.85300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.927544691999, Press = -0.75399887711005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13471.736 -13471.736 -13554.514 -13554.514 320.36249 320.36249 31987.241 31987.241 -3798.9378 -3798.9378 55000 -13474.58 -13474.58 -13554.018 -13554.018 307.43254 307.43254 31941.396 31941.396 -383.85186 -383.85186 Loop time of 142.295 on 1 procs for 1000 steps with 2000 atoms Performance: 0.607 ns/day, 39.526 hours/ns, 7.028 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.15 | 142.15 | 142.15 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027275 | 0.027275 | 0.027275 | 0.0 | 0.02 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.11058 | 0.11058 | 0.11058 | 0.0 | 0.08 Other | | 0.01122 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4435.00 ave 4435 max 4435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269730.0 ave 269730 max 269730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269730 Ave neighs/atom = 134.86500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.94467243575, Press = -2.60391295477911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13474.58 -13474.58 -13554.018 -13554.018 307.43254 307.43254 31941.396 31941.396 -383.85186 -383.85186 56000 -13470.491 -13470.491 -13553.068 -13553.068 319.57961 319.57961 31901.827 31901.827 2883.0613 2883.0613 Loop time of 141.209 on 1 procs for 1000 steps with 2000 atoms Performance: 0.612 ns/day, 39.225 hours/ns, 7.082 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.02 | 141.02 | 141.02 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02764 | 0.02764 | 0.02764 | 0.0 | 0.02 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.15072 | 0.15072 | 0.15072 | 0.0 | 0.11 Other | | 0.01122 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4495.00 ave 4495 max 4495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269986.0 ave 269986 max 269986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269986 Ave neighs/atom = 134.99300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.953013837805, Press = -0.476493829454802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13470.491 -13470.491 -13553.068 -13553.068 319.57961 319.57961 31901.827 31901.827 2883.0613 2883.0613 57000 -13475.302 -13475.302 -13552.424 -13552.424 298.47005 298.47005 31934.34 31934.34 529.11458 529.11458 Loop time of 136.489 on 1 procs for 1000 steps with 2000 atoms Performance: 0.633 ns/day, 37.914 hours/ns, 7.327 timesteps/s 89.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.36 | 136.36 | 136.36 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027205 | 0.027205 | 0.027205 | 0.0 | 0.02 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.090609 | 0.090609 | 0.090609 | 0.0 | 0.07 Other | | 0.01111 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4452.00 ave 4452 max 4452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270048.0 ave 270048 max 270048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270048 Ave neighs/atom = 135.02400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.94344782412, Press = 0.567000801347623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13475.302 -13475.302 -13552.424 -13552.424 298.47005 298.47005 31934.34 31934.34 529.11458 529.11458 58000 -13470.715 -13470.715 -13551.362 -13551.362 312.11289 312.11289 31966.096 31966.096 -1823.8278 -1823.8278 Loop time of 132.148 on 1 procs for 1000 steps with 2000 atoms Performance: 0.654 ns/day, 36.708 hours/ns, 7.567 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.02 | 132.02 | 132.02 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027705 | 0.027705 | 0.027705 | 0.0 | 0.02 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.091182 | 0.091182 | 0.091182 | 0.0 | 0.07 Other | | 0.01129 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521.00 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269998.0 ave 269998 max 269998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269998 Ave neighs/atom = 134.99900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.903948233493, Press = -0.424187257902872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13470.715 -13470.715 -13551.362 -13551.362 312.11289 312.11289 31966.096 31966.096 -1823.8278 -1823.8278 59000 -13474.181 -13474.181 -13552.88 -13552.88 304.57243 304.57243 31935.705 31935.705 318.17726 318.17726 Loop time of 129.97 on 1 procs for 1000 steps with 2000 atoms Performance: 0.665 ns/day, 36.103 hours/ns, 7.694 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.84 | 129.84 | 129.84 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027355 | 0.027355 | 0.027355 | 0.0 | 0.02 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.090746 | 0.090746 | 0.090746 | 0.0 | 0.07 Other | | 0.01108 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4434.00 ave 4434 max 4434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269692.0 ave 269692 max 269692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269692 Ave neighs/atom = 134.84600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.890634005262, Press = -0.713506943694378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13474.181 -13474.181 -13552.88 -13552.88 304.57243 304.57243 31935.705 31935.705 318.17726 318.17726 60000 -13469.864 -13469.864 -13552.753 -13552.753 320.7863 320.7863 31944.979 31944.979 -347.49509 -347.49509 Loop time of 129.751 on 1 procs for 1000 steps with 2000 atoms Performance: 0.666 ns/day, 36.042 hours/ns, 7.707 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.62 | 129.62 | 129.62 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027921 | 0.027921 | 0.027921 | 0.0 | 0.02 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.091144 | 0.091144 | 0.091144 | 0.0 | 0.07 Other | | 0.01126 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4479.00 ave 4479 max 4479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269992.0 ave 269992 max 269992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269992 Ave neighs/atom = 134.99600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.899271864428, Press = -0.719476925213132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13469.864 -13469.864 -13552.753 -13552.753 320.7863 320.7863 31944.979 31944.979 -347.49509 -347.49509 61000 -13473.042 -13473.042 -13554.2 -13554.2 314.08924 314.08924 31933.629 31933.629 329.99157 329.99157 Loop time of 131.477 on 1 procs for 1000 steps with 2000 atoms Performance: 0.657 ns/day, 36.521 hours/ns, 7.606 timesteps/s 91.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.34 | 131.34 | 131.34 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027812 | 0.027812 | 0.027812 | 0.0 | 0.02 Output | 3.3e-05 | 3.3e-05 | 3.3e-05 | 0.0 | 0.00 Modify | 0.098479 | 0.098479 | 0.098479 | 0.0 | 0.07 Other | | 0.0112 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489.00 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269816.0 ave 269816 max 269816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269816 Ave neighs/atom = 134.90800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.90779957728, Press = -0.498116252274828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13473.042 -13473.042 -13554.2 -13554.2 314.08924 314.08924 31933.629 31933.629 329.99157 329.99157 62000 -13471.663 -13471.663 -13553.546 -13553.546 316.89437 316.89437 31941.646 31941.646 -18.303715 -18.303715 Loop time of 130.151 on 1 procs for 1000 steps with 2000 atoms Performance: 0.664 ns/day, 36.153 hours/ns, 7.683 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.02 | 130.02 | 130.02 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027215 | 0.027215 | 0.027215 | 0.0 | 0.02 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.090518 | 0.090518 | 0.090518 | 0.0 | 0.07 Other | | 0.01108 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4448.00 ave 4448 max 4448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269868.0 ave 269868 max 269868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269868 Ave neighs/atom = 134.93400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.957285742249, Press = -0.25509086106952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13471.663 -13471.663 -13553.546 -13553.546 316.89437 316.89437 31941.646 31941.646 -18.303715 -18.303715 63000 -13470.595 -13470.595 -13552.874 -13552.874 318.426 318.426 31953.588 31953.588 -1004.8354 -1004.8354 Loop time of 130.364 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.212 hours/ns, 7.671 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.21 | 130.21 | 130.21 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027356 | 0.027356 | 0.027356 | 0.0 | 0.02 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.1135 | 0.1135 | 0.1135 | 0.0 | 0.09 Other | | 0.01124 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483.00 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270010.0 ave 270010 max 270010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270010 Ave neighs/atom = 135.00500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.963139278832, Press = -0.384938503701844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13470.595 -13470.595 -13552.874 -13552.874 318.426 318.426 31953.588 31953.588 -1004.8354 -1004.8354 64000 -13471.098 -13471.098 -13550.324 -13550.324 306.61359 306.61359 31952.283 31952.283 -764.56548 -764.56548 Loop time of 120.66 on 1 procs for 1000 steps with 2000 atoms Performance: 0.716 ns/day, 33.517 hours/ns, 8.288 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.53 | 120.53 | 120.53 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028303 | 0.028303 | 0.028303 | 0.0 | 0.02 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.090098 | 0.090098 | 0.090098 | 0.0 | 0.07 Other | | 0.01115 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478.00 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269816.0 ave 269816 max 269816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269816 Ave neighs/atom = 134.90800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.966020078301, Press = -0.836796431923933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13471.098 -13471.098 -13550.324 -13550.324 306.61359 306.61359 31952.283 31952.283 -764.56548 -764.56548 65000 -13471.743 -13471.743 -13550.514 -13550.514 304.8532 304.8532 31928.397 31928.397 1132.9534 1132.9534 Loop time of 119.998 on 1 procs for 1000 steps with 2000 atoms Performance: 0.720 ns/day, 33.333 hours/ns, 8.333 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.86 | 119.86 | 119.86 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027453 | 0.027453 | 0.027453 | 0.0 | 0.02 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.094459 | 0.094459 | 0.094459 | 0.0 | 0.08 Other | | 0.01122 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4460.00 ave 4460 max 4460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269558.0 ave 269558 max 269558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269558 Ave neighs/atom = 134.77900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.92695381602, Press = -0.897489925113948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13471.743 -13471.743 -13550.514 -13550.514 304.8532 304.8532 31928.397 31928.397 1132.9534 1132.9534 66000 -13472.41 -13472.41 -13554.226 -13554.226 316.63623 316.63623 31900.07 31900.07 3051.853 3051.853 Loop time of 119.586 on 1 procs for 1000 steps with 2000 atoms Performance: 0.722 ns/day, 33.218 hours/ns, 8.362 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.46 | 119.46 | 119.46 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02743 | 0.02743 | 0.02743 | 0.0 | 0.02 Output | 2.67e-05 | 2.67e-05 | 2.67e-05 | 0.0 | 0.00 Modify | 0.090596 | 0.090596 | 0.090596 | 0.0 | 0.08 Other | | 0.01111 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478.00 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269724.0 ave 269724 max 269724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269724 Ave neighs/atom = 134.86200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.909034620474, Press = -0.182227737693423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13472.41 -13472.41 -13554.226 -13554.226 316.63623 316.63623 31900.07 31900.07 3051.853 3051.853 67000 -13473.531 -13473.531 -13554.924 -13554.924 314.99851 314.99851 31941.612 31941.612 -391.91174 -391.91174 Loop time of 119.154 on 1 procs for 1000 steps with 2000 atoms Performance: 0.725 ns/day, 33.098 hours/ns, 8.393 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.02 | 119.02 | 119.02 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027812 | 0.027812 | 0.027812 | 0.0 | 0.02 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.090595 | 0.090595 | 0.090595 | 0.0 | 0.08 Other | | 0.01132 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4520.00 ave 4520 max 4520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270178.0 ave 270178 max 270178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270178 Ave neighs/atom = 135.08900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.878658318024, Press = 0.617888163126012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13473.531 -13473.531 -13554.924 -13554.924 314.99851 314.99851 31941.612 31941.612 -391.91174 -391.91174 68000 -13471.613 -13471.613 -13553.41 -13553.41 316.56134 316.56134 31975.979 31975.979 -2855.3572 -2855.3572 Loop time of 119.584 on 1 procs for 1000 steps with 2000 atoms Performance: 0.723 ns/day, 33.218 hours/ns, 8.362 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.46 | 119.46 | 119.46 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027351 | 0.027351 | 0.027351 | 0.0 | 0.02 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.090295 | 0.090295 | 0.090295 | 0.0 | 0.08 Other | | 0.01112 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4427.00 ave 4427 max 4427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269928.0 ave 269928 max 269928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269928 Ave neighs/atom = 134.96400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.899505186782, Press = -0.888906791687443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13471.613 -13471.613 -13553.41 -13553.41 316.56134 316.56134 31975.979 31975.979 -2855.3572 -2855.3572 69000 -13471.658 -13471.658 -13553.705 -13553.705 317.52962 317.52962 31947.453 31947.453 -643.78796 -643.78796 Loop time of 119.148 on 1 procs for 1000 steps with 2000 atoms Performance: 0.725 ns/day, 33.097 hours/ns, 8.393 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.02 | 119.02 | 119.02 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02791 | 0.02791 | 0.02791 | 0.0 | 0.02 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.090654 | 0.090654 | 0.090654 | 0.0 | 0.08 Other | | 0.01122 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4536.00 ave 4536 max 4536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269606.0 ave 269606 max 269606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269606 Ave neighs/atom = 134.80300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.897012170336, Press = -0.857755442938198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13471.658 -13471.658 -13553.705 -13553.705 317.52962 317.52962 31947.453 31947.453 -643.78796 -643.78796 70000 -13471.457 -13471.457 -13554.054 -13554.054 319.65721 319.65721 31926.084 31926.084 1025.937 1025.937 Loop time of 119.226 on 1 procs for 1000 steps with 2000 atoms Performance: 0.725 ns/day, 33.118 hours/ns, 8.387 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.09 | 119.09 | 119.09 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027428 | 0.027428 | 0.027428 | 0.0 | 0.02 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.091182 | 0.091182 | 0.091182 | 0.0 | 0.08 Other | | 0.01215 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4461.00 ave 4461 max 4461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269822.0 ave 269822 max 269822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269822 Ave neighs/atom = 134.91100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.947562193176, Press = -0.460626529355746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13471.457 -13471.457 -13554.054 -13554.054 319.65721 319.65721 31926.084 31926.084 1025.937 1025.937 71000 -13471.878 -13471.878 -13553.226 -13553.226 314.82669 314.82669 31927.277 31927.277 898.50993 898.50993 Loop time of 119.245 on 1 procs for 1000 steps with 2000 atoms Performance: 0.725 ns/day, 33.123 hours/ns, 8.386 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.12 | 119.12 | 119.12 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027683 | 0.027683 | 0.027683 | 0.0 | 0.02 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.090351 | 0.090351 | 0.090351 | 0.0 | 0.08 Other | | 0.01123 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4529.00 ave 4529 max 4529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269998.0 ave 269998 max 269998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269998 Ave neighs/atom = 134.99900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 31940.8574175746 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0