# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.639085099101067*${_u_distance} variable latticeconst_converted equal 3.639085099101067*1 lattice fcc ${latticeconst_converted} lattice fcc 3.63908509910107 Lattice spacing in x,y,z = 3.63909 3.63909 3.63909 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.3909 36.3909 36.3909) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000525951 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_MendelevKramerOtt_2009_CuZr__MO_600021860456_005 pair_coeff * * Cu mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 48192.1869268995 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 48192.1869268995/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 48192.1869268995/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 48192.1869268995/(1*1*${_u_distance}) variable V0_metal equal 48192.1869268995/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 48192.1869268995*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 48192.1869268995 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.671 | 8.671 | 8.671 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -12980.932 -12980.932 -13132.465 -13132.465 293.15 293.15 48192.187 48192.187 3358.5327 3358.5327 1000 -12818.327 -12818.327 -12973.308 -12973.308 299.82095 299.82095 48703.253 48703.253 -1032.3218 -1032.3218 Loop time of 61.758 on 1 procs for 1000 steps with 4000 atoms Performance: 1.399 ns/day, 17.155 hours/ns, 16.192 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.16 | 61.16 | 61.16 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08876 | 0.08876 | 0.08876 | 0.0 | 0.14 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.46557 | 0.46557 | 0.46557 | 0.0 | 0.75 Other | | 0.04314 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.28e+06 ave 1.28e+06 max 1.28e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1280000 Ave neighs/atom = 320 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -12818.327 -12818.327 -12973.308 -12973.308 299.82095 299.82095 48703.253 48703.253 -1032.3218 -1032.3218 2000 -12830.57 -12830.57 -12975.259 -12975.259 279.91159 279.91159 48635.494 48635.494 385.14751 385.14751 Loop time of 70.0827 on 1 procs for 1000 steps with 4000 atoms Performance: 1.233 ns/day, 19.467 hours/ns, 14.269 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.435 | 69.435 | 69.435 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16831 | 0.16831 | 0.16831 | 0.0 | 0.24 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.41653 | 0.41653 | 0.41653 | 0.0 | 0.59 Other | | 0.06304 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27847e+06 ave 1.27847e+06 max 1.27847e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278472 Ave neighs/atom = 319.618 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -12830.57 -12830.57 -12975.259 -12975.259 279.91159 279.91159 48635.494 48635.494 385.14751 385.14751 3000 -12824.452 -12824.452 -12973.323 -12973.323 288.00036 288.00036 48604.392 48604.392 1455.1451 1455.1451 Loop time of 76.1555 on 1 procs for 1000 steps with 4000 atoms Performance: 1.135 ns/day, 21.154 hours/ns, 13.131 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.372 | 75.372 | 75.372 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16037 | 0.16037 | 0.16037 | 0.0 | 0.21 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.56026 | 0.56026 | 0.56026 | 0.0 | 0.74 Other | | 0.06324 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27878e+06 ave 1.27878e+06 max 1.27878e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278784 Ave neighs/atom = 319.696 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -12824.452 -12824.452 -12973.323 -12973.323 288.00036 288.00036 48604.392 48604.392 1455.1451 1455.1451 4000 -12827.356 -12827.356 -12981.748 -12981.748 298.6811 298.6811 48676.072 48676.072 -1121.6217 -1121.6217 Loop time of 82.7368 on 1 procs for 1000 steps with 4000 atoms Performance: 1.044 ns/day, 22.982 hours/ns, 12.087 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.967 | 81.967 | 81.967 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25953 | 0.25953 | 0.25953 | 0.0 | 0.31 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.44721 | 0.44721 | 0.44721 | 0.0 | 0.54 Other | | 0.06334 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27871e+06 ave 1.27871e+06 max 1.27871e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278710 Ave neighs/atom = 319.678 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -12827.356 -12827.356 -12981.748 -12981.748 298.6811 298.6811 48676.072 48676.072 -1121.6217 -1121.6217 5000 -12828.069 -12828.069 -12981.738 -12981.738 297.28433 297.28433 48661.094 48661.094 -368.06124 -368.06124 Loop time of 84.7092 on 1 procs for 1000 steps with 4000 atoms Performance: 1.020 ns/day, 23.530 hours/ns, 11.805 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.877 | 83.877 | 83.877 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18909 | 0.18909 | 0.18909 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.57788 | 0.57788 | 0.57788 | 0.0 | 0.68 Other | | 0.06516 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27898e+06 ave 1.27898e+06 max 1.27898e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278982 Ave neighs/atom = 319.745 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 289.353417969977, Press = 704.095471547135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -12828.069 -12828.069 -12981.738 -12981.738 297.28433 297.28433 48661.094 48661.094 -368.06124 -368.06124 6000 -12824.042 -12824.042 -12978.07 -12978.07 297.97746 297.97746 48681.156 48681.156 -954.52908 -954.52908 Loop time of 84.0473 on 1 procs for 1000 steps with 4000 atoms Performance: 1.028 ns/day, 23.346 hours/ns, 11.898 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.218 | 83.218 | 83.218 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34989 | 0.34989 | 0.34989 | 0.0 | 0.42 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43586 | 0.43586 | 0.43586 | 0.0 | 0.52 Other | | 0.04332 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27878e+06 ave 1.27878e+06 max 1.27878e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278778 Ave neighs/atom = 319.695 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.614257583365, Press = 7.92054293282155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -12824.042 -12824.042 -12978.07 -12978.07 297.97746 297.97746 48681.156 48681.156 -954.52908 -954.52908 7000 -12829.155 -12829.155 -12978.924 -12978.924 289.73841 289.73841 48588.538 48588.538 1575.9225 1575.9225 Loop time of 80.4431 on 1 procs for 1000 steps with 4000 atoms Performance: 1.074 ns/day, 22.345 hours/ns, 12.431 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.667 | 79.667 | 79.667 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28154 | 0.28154 | 0.28154 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45172 | 0.45172 | 0.45172 | 0.0 | 0.56 Other | | 0.04324 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27857e+06 ave 1.27857e+06 max 1.27857e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278572 Ave neighs/atom = 319.643 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.98773317292, Press = 19.3544627506445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -12829.155 -12829.155 -12978.924 -12978.924 289.73841 289.73841 48588.538 48588.538 1575.9225 1575.9225 8000 -12825.182 -12825.182 -12976.249 -12976.249 292.24791 292.24791 48674.465 48674.465 -718.38379 -718.38379 Loop time of 75.1666 on 1 procs for 1000 steps with 4000 atoms Performance: 1.149 ns/day, 20.880 hours/ns, 13.304 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.345 | 74.345 | 74.345 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17591 | 0.17591 | 0.17591 | 0.0 | 0.23 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.56203 | 0.56203 | 0.56203 | 0.0 | 0.75 Other | | 0.08333 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27899e+06 ave 1.27899e+06 max 1.27899e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278994 Ave neighs/atom = 319.748 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.903917939222, Press = -5.48281783953057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -12825.182 -12825.182 -12976.249 -12976.249 292.24791 292.24791 48674.465 48674.465 -718.38379 -718.38379 9000 -12829.164 -12829.164 -12980.674 -12980.674 293.10652 293.10652 48670.362 48670.362 -974.55214 -974.55214 Loop time of 80.6109 on 1 procs for 1000 steps with 4000 atoms Performance: 1.072 ns/day, 22.392 hours/ns, 12.405 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.908 | 79.908 | 79.908 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14857 | 0.14857 | 0.14857 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41131 | 0.41131 | 0.41131 | 0.0 | 0.51 Other | | 0.1434 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27865e+06 ave 1.27865e+06 max 1.27865e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278648 Ave neighs/atom = 319.662 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.663301466712, Press = 8.30655488919104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -12829.164 -12829.164 -12980.674 -12980.674 293.10652 293.10652 48670.362 48670.362 -974.55214 -974.55214 10000 -12824.003 -12824.003 -12977.23 -12977.23 296.42789 296.42789 48654.11 48654.11 -125.08675 -125.08675 Loop time of 78.352 on 1 procs for 1000 steps with 4000 atoms Performance: 1.103 ns/day, 21.764 hours/ns, 12.763 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.585 | 77.585 | 77.585 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20946 | 0.20946 | 0.20946 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.47436 | 0.47436 | 0.47436 | 0.0 | 0.61 Other | | 0.08327 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27904e+06 ave 1.27904e+06 max 1.27904e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279042 Ave neighs/atom = 319.76 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.732693225782, Press = 11.0833425272521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -12824.003 -12824.003 -12977.23 -12977.23 296.42789 296.42789 48654.11 48654.11 -125.08675 -125.08675 11000 -12830.999 -12830.999 -12980.811 -12980.811 289.82081 289.82081 48587.04 48587.04 1547.4088 1547.4088 Loop time of 78.1455 on 1 procs for 1000 steps with 4000 atoms Performance: 1.106 ns/day, 21.707 hours/ns, 12.797 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.63 | 77.63 | 77.63 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16934 | 0.16934 | 0.16934 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29314 | 0.29314 | 0.29314 | 0.0 | 0.38 Other | | 0.05324 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27867e+06 ave 1.27867e+06 max 1.27867e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278670 Ave neighs/atom = 319.668 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.831581009315, Press = -1.43688533522944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -12830.999 -12830.999 -12980.811 -12980.811 289.82081 289.82081 48587.04 48587.04 1547.4088 1547.4088 12000 -12826.608 -12826.608 -12975.945 -12975.945 288.90286 288.90286 48676.192 48676.192 -856.87856 -856.87856 Loop time of 79.5914 on 1 procs for 1000 steps with 4000 atoms Performance: 1.086 ns/day, 22.109 hours/ns, 12.564 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.935 | 78.935 | 78.935 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18993 | 0.18993 | 0.18993 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3635 | 0.3635 | 0.3635 | 0.0 | 0.46 Other | | 0.1034 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27899e+06 ave 1.27899e+06 max 1.27899e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278986 Ave neighs/atom = 319.747 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.577217738548, Press = 3.07728914910819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -12826.608 -12826.608 -12975.945 -12975.945 288.90286 288.90286 48676.192 48676.192 -856.87856 -856.87856 13000 -12827.365 -12827.365 -12978.999 -12978.999 293.34486 293.34486 48655.169 48655.169 -214.50881 -214.50881 Loop time of 76.6541 on 1 procs for 1000 steps with 4000 atoms Performance: 1.127 ns/day, 21.293 hours/ns, 13.046 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.76 | 75.76 | 75.76 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2792 | 0.2792 | 0.2792 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.5117 | 0.5117 | 0.5117 | 0.0 | 0.67 Other | | 0.1033 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27874e+06 ave 1.27874e+06 max 1.27874e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278744 Ave neighs/atom = 319.686 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.637025837569, Press = 2.59327371603223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -12827.365 -12827.365 -12978.999 -12978.999 293.34486 293.34486 48655.169 48655.169 -214.50881 -214.50881 14000 -12828.785 -12828.785 -12976.155 -12976.155 285.09691 285.09691 48648.237 48648.237 117.32894 117.32894 Loop time of 74.4299 on 1 procs for 1000 steps with 4000 atoms Performance: 1.161 ns/day, 20.675 hours/ns, 13.435 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.713 | 73.713 | 73.713 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14899 | 0.14899 | 0.14899 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.52471 | 0.52471 | 0.52471 | 0.0 | 0.70 Other | | 0.04329 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27886e+06 ave 1.27886e+06 max 1.27886e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278858 Ave neighs/atom = 319.714 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.651364617475, Press = -1.6069356222424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -12828.785 -12828.785 -12976.155 -12976.155 285.09691 285.09691 48648.237 48648.237 117.32894 117.32894 15000 -12824.269 -12824.269 -12977.23 -12977.23 295.91363 295.91363 48760.1 48760.1 -3186.2027 -3186.2027 Loop time of 72.5606 on 1 procs for 1000 steps with 4000 atoms Performance: 1.191 ns/day, 20.156 hours/ns, 13.782 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.017 | 72.017 | 72.017 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17879 | 0.17879 | 0.17879 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31167 | 0.31167 | 0.31167 | 0.0 | 0.43 Other | | 0.05327 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27857e+06 ave 1.27857e+06 max 1.27857e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278574 Ave neighs/atom = 319.644 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.789939864943, Press = 3.71747547995489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -12824.269 -12824.269 -12977.23 -12977.23 295.91363 295.91363 48760.1 48760.1 -3186.2027 -3186.2027 16000 -12828.049 -12828.049 -12978.082 -12978.082 290.24917 290.24917 48603.404 48603.404 1105.018 1105.018 Loop time of 70.5653 on 1 procs for 1000 steps with 4000 atoms Performance: 1.224 ns/day, 19.601 hours/ns, 14.171 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.85 | 69.85 | 69.85 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12947 | 0.12947 | 0.12947 | 0.0 | 0.18 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.54244 | 0.54244 | 0.54244 | 0.0 | 0.77 Other | | 0.04353 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27837e+06 ave 1.27837e+06 max 1.27837e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278372 Ave neighs/atom = 319.593 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.808797319948, Press = 4.74176572118231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -12828.049 -12828.049 -12978.082 -12978.082 290.24917 290.24917 48603.404 48603.404 1105.018 1105.018 17000 -12826.016 -12826.016 -12976.379 -12976.379 290.88839 290.88839 48638.453 48638.453 240.01528 240.01528 Loop time of 68.3512 on 1 procs for 1000 steps with 4000 atoms Performance: 1.264 ns/day, 18.986 hours/ns, 14.630 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.948 | 67.948 | 67.948 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088469 | 0.088469 | 0.088469 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29188 | 0.29188 | 0.29188 | 0.0 | 0.43 Other | | 0.0231 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27894e+06 ave 1.27894e+06 max 1.27894e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278942 Ave neighs/atom = 319.736 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.744625733096, Press = 1.80466252939027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -12826.016 -12826.016 -12976.379 -12976.379 290.88839 290.88839 48638.453 48638.453 240.01528 240.01528 18000 -12828.388 -12828.388 -12978.733 -12978.733 290.8509 290.8509 48620.77 48620.77 653.14512 653.14512 Loop time of 68.3362 on 1 procs for 1000 steps with 4000 atoms Performance: 1.264 ns/day, 18.982 hours/ns, 14.634 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.792 | 67.792 | 67.792 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17004 | 0.17004 | 0.17004 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35125 | 0.35125 | 0.35125 | 0.0 | 0.51 Other | | 0.02307 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27881e+06 ave 1.27881e+06 max 1.27881e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278810 Ave neighs/atom = 319.702 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.65994654649, Press = 1.75647501356584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -12828.388 -12828.388 -12978.733 -12978.733 290.8509 290.8509 48620.77 48620.77 653.14512 653.14512 19000 -12825.092 -12825.092 -12980.125 -12980.125 299.92245 299.92245 48667.517 48667.517 -812.63528 -812.63528 Loop time of 64.4858 on 1 procs for 1000 steps with 4000 atoms Performance: 1.340 ns/day, 17.913 hours/ns, 15.507 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.804 | 63.804 | 63.804 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11833 | 0.11833 | 0.11833 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.49984 | 0.49984 | 0.49984 | 0.0 | 0.78 Other | | 0.06332 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27873e+06 ave 1.27873e+06 max 1.27873e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278730 Ave neighs/atom = 319.683 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.687571661685, Press = 1.5388009491355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -12825.092 -12825.092 -12980.125 -12980.125 299.92245 299.92245 48667.517 48667.517 -812.63528 -812.63528 20000 -12827.027 -12827.027 -12977.69 -12977.69 291.46873 291.46873 48707.857 48707.857 -2015.7774 -2015.7774 Loop time of 63.4191 on 1 procs for 1000 steps with 4000 atoms Performance: 1.362 ns/day, 17.616 hours/ns, 15.768 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.77 | 62.77 | 62.77 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1538 | 0.1538 | 0.1538 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4116 | 0.4116 | 0.4116 | 0.0 | 0.65 Other | | 0.08343 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27875e+06 ave 1.27875e+06 max 1.27875e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278752 Ave neighs/atom = 319.688 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.714089084567, Press = 3.07246266936897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -12827.027 -12827.027 -12977.69 -12977.69 291.46873 291.46873 48707.857 48707.857 -2015.7774 -2015.7774 21000 -12824.403 -12824.403 -12978.79 -12978.79 298.67209 298.67209 48597.333 48597.333 1380.1849 1380.1849 Loop time of 68.4947 on 1 procs for 1000 steps with 4000 atoms Performance: 1.261 ns/day, 19.026 hours/ns, 14.600 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.759 | 67.759 | 67.759 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30942 | 0.30942 | 0.30942 | 0.0 | 0.45 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38249 | 0.38249 | 0.38249 | 0.0 | 0.56 Other | | 0.04378 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27872e+06 ave 1.27872e+06 max 1.27872e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278718 Ave neighs/atom = 319.68 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.753595595703, Press = 5.31312684777219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -12824.403 -12824.403 -12978.79 -12978.79 298.67209 298.67209 48597.333 48597.333 1380.1849 1380.1849 22000 -12831.483 -12831.483 -12980.611 -12980.611 288.49701 288.49701 48627.563 48627.563 401.31733 401.31733 Loop time of 65.0317 on 1 procs for 1000 steps with 4000 atoms Performance: 1.329 ns/day, 18.064 hours/ns, 15.377 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.403 | 64.403 | 64.403 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15051 | 0.15051 | 0.15051 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37494 | 0.37494 | 0.37494 | 0.0 | 0.58 Other | | 0.1034 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2789e+06 ave 1.2789e+06 max 1.2789e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278904 Ave neighs/atom = 319.726 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.806569623465, Press = 0.77757759534447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -12831.483 -12831.483 -12980.611 -12980.611 288.49701 288.49701 48627.563 48627.563 401.31733 401.31733 23000 -12827.894 -12827.894 -12978.909 -12978.909 292.14826 292.14826 48665.165 48665.165 -548.70145 -548.70145 Loop time of 63.7568 on 1 procs for 1000 steps with 4000 atoms Performance: 1.355 ns/day, 17.710 hours/ns, 15.685 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.174 | 63.174 | 63.174 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10832 | 0.10832 | 0.10832 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43102 | 0.43102 | 0.43102 | 0.0 | 0.68 Other | | 0.0434 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27885e+06 ave 1.27885e+06 max 1.27885e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278846 Ave neighs/atom = 319.712 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.813808280018, Press = 0.975538990120178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -12827.894 -12827.894 -12978.909 -12978.909 292.14826 292.14826 48665.165 48665.165 -548.70145 -548.70145 24000 -12829.063 -12829.063 -12980.093 -12980.093 292.1774 292.1774 48624.475 48624.475 401.06575 401.06575 Loop time of 64.9459 on 1 procs for 1000 steps with 4000 atoms Performance: 1.330 ns/day, 18.041 hours/ns, 15.397 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.347 | 64.347 | 64.347 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1285 | 0.1285 | 0.1285 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38625 | 0.38625 | 0.38625 | 0.0 | 0.59 Other | | 0.08377 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2788e+06 ave 1.2788e+06 max 1.2788e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278802 Ave neighs/atom = 319.7 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.700118934662, Press = 4.13693021485528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -12829.063 -12829.063 -12980.093 -12980.093 292.1774 292.1774 48624.475 48624.475 401.06575 401.06575 25000 -12826.997 -12826.997 -12977.036 -12977.036 290.26153 290.26153 48608.843 48608.843 1061.5321 1061.5321 Loop time of 68.2835 on 1 procs for 1000 steps with 4000 atoms Performance: 1.265 ns/day, 18.968 hours/ns, 14.645 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.596 | 67.596 | 67.596 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21266 | 0.21266 | 0.21266 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45062 | 0.45062 | 0.45062 | 0.0 | 0.66 Other | | 0.02392 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.279e+06 ave 1.279e+06 max 1.279e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278998 Ave neighs/atom = 319.75 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.694267032519, Press = -0.250724563157722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -12826.997 -12826.997 -12977.036 -12977.036 290.26153 290.26153 48608.843 48608.843 1061.5321 1061.5321 26000 -12825.996 -12825.996 -12976.55 -12976.55 291.25692 291.25692 48738.194 48738.194 -2376.9 -2376.9 Loop time of 64.6337 on 1 procs for 1000 steps with 4000 atoms Performance: 1.337 ns/day, 17.954 hours/ns, 15.472 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.071 | 64.071 | 64.071 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17899 | 0.17899 | 0.17899 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34066 | 0.34066 | 0.34066 | 0.0 | 0.53 Other | | 0.04325 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27866e+06 ave 1.27866e+06 max 1.27866e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278656 Ave neighs/atom = 319.664 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.676370294876, Press = 0.545444879434426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -12825.996 -12825.996 -12976.55 -12976.55 291.25692 291.25692 48738.194 48738.194 -2376.9 -2376.9 27000 -12829.983 -12829.983 -12980.04 -12980.04 290.29537 290.29537 48638.568 48638.568 -26.704806 -26.704806 Loop time of 64.322 on 1 procs for 1000 steps with 4000 atoms Performance: 1.343 ns/day, 17.867 hours/ns, 15.547 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.675 | 63.675 | 63.675 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1986 | 0.1986 | 0.1986 | 0.0 | 0.31 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.4253 | 0.4253 | 0.4253 | 0.0 | 0.66 Other | | 0.02352 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27836e+06 ave 1.27836e+06 max 1.27836e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278358 Ave neighs/atom = 319.589 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.706078067688, Press = 2.70072215328503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -12829.983 -12829.983 -12980.04 -12980.04 290.29537 290.29537 48638.568 48638.568 -26.704806 -26.704806 28000 -12823.359 -12823.359 -12976.609 -12976.609 296.47271 296.47271 48653.641 48653.641 -68.060215 -68.060215 Loop time of 60.5586 on 1 procs for 1000 steps with 4000 atoms Performance: 1.427 ns/day, 16.822 hours/ns, 16.513 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.803 | 59.803 | 59.803 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10877 | 0.10877 | 0.10877 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.52295 | 0.52295 | 0.52295 | 0.0 | 0.86 Other | | 0.1238 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2789e+06 ave 1.2789e+06 max 1.2789e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278900 Ave neighs/atom = 319.725 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.683156930207, Press = 1.23014119210372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -12823.359 -12823.359 -12976.609 -12976.609 296.47271 296.47271 48653.641 48653.641 -68.060215 -68.060215 29000 -12827.822 -12827.822 -12977.654 -12977.654 289.86147 289.86147 48630.179 48630.179 529.18296 529.18296 Loop time of 60.1864 on 1 procs for 1000 steps with 4000 atoms Performance: 1.436 ns/day, 16.718 hours/ns, 16.615 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.596 | 59.596 | 59.596 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14872 | 0.14872 | 0.14872 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41776 | 0.41776 | 0.41776 | 0.0 | 0.69 Other | | 0.02349 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27886e+06 ave 1.27886e+06 max 1.27886e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278862 Ave neighs/atom = 319.716 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.701625040064, Press = 2.25952042004781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -12827.822 -12827.822 -12977.654 -12977.654 289.86147 289.86147 48630.179 48630.179 529.18296 529.18296 30000 -12824.272 -12824.272 -12976.19 -12976.19 293.89634 293.89634 48610.909 48610.909 1180.093 1180.093 Loop time of 62.7498 on 1 procs for 1000 steps with 4000 atoms Performance: 1.377 ns/day, 17.431 hours/ns, 15.936 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.197 | 62.197 | 62.197 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12849 | 0.12849 | 0.12849 | 0.0 | 0.20 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.35047 | 0.35047 | 0.35047 | 0.0 | 0.56 Other | | 0.07341 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27885e+06 ave 1.27885e+06 max 1.27885e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278850 Ave neighs/atom = 319.712 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.693822526473, Press = -0.885253342810766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -12824.272 -12824.272 -12976.19 -12976.19 293.89634 293.89634 48610.909 48610.909 1180.093 1180.093 31000 -12831.75 -12831.75 -12978.883 -12978.883 284.63871 284.63871 48716.847 48716.847 -2253.0225 -2253.0225 Loop time of 62.0437 on 1 procs for 1000 steps with 4000 atoms Performance: 1.393 ns/day, 17.234 hours/ns, 16.118 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.511 | 61.511 | 61.511 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14834 | 0.14834 | 0.14834 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36121 | 0.36121 | 0.36121 | 0.0 | 0.58 Other | | 0.02342 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27881e+06 ave 1.27881e+06 max 1.27881e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278808 Ave neighs/atom = 319.702 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.679985378855, Press = 0.177013590882467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -12831.75 -12831.75 -12978.883 -12978.883 284.63871 284.63871 48716.847 48716.847 -2253.0225 -2253.0225 32000 -12824.37 -12824.37 -12980.994 -12980.994 303.00072 303.00072 48676.64 48676.64 -1153.5893 -1153.5893 Loop time of 58.9338 on 1 procs for 1000 steps with 4000 atoms Performance: 1.466 ns/day, 16.370 hours/ns, 16.968 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.26 | 58.26 | 58.26 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11906 | 0.11906 | 0.11906 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.49149 | 0.49149 | 0.49149 | 0.0 | 0.83 Other | | 0.06336 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27878e+06 ave 1.27878e+06 max 1.27878e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278784 Ave neighs/atom = 319.696 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.653636171535, Press = 2.14475596292341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -12824.37 -12824.37 -12980.994 -12980.994 303.00072 303.00072 48676.64 48676.64 -1153.5893 -1153.5893 33000 -12827.031 -12827.031 -12978.625 -12978.625 293.26938 293.26938 48642.726 48642.726 10.627265 10.627265 Loop time of 58.3504 on 1 procs for 1000 steps with 4000 atoms Performance: 1.481 ns/day, 16.208 hours/ns, 17.138 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.807 | 57.807 | 57.807 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12843 | 0.12843 | 0.12843 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39142 | 0.39142 | 0.39142 | 0.0 | 0.67 Other | | 0.02338 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27885e+06 ave 1.27885e+06 max 1.27885e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278854 Ave neighs/atom = 319.714 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.665947260481, Press = 1.46812982719788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -12827.031 -12827.031 -12978.625 -12978.625 293.26938 293.26938 48642.726 48642.726 10.627265 10.627265 34000 -12826.205 -12826.205 -12977.822 -12977.822 293.31483 293.31483 48634.891 48634.891 413.63038 413.63038 Loop time of 67.7716 on 1 procs for 1000 steps with 4000 atoms Performance: 1.275 ns/day, 18.825 hours/ns, 14.755 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.236 | 67.236 | 67.236 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12844 | 0.12844 | 0.12844 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36314 | 0.36314 | 0.36314 | 0.0 | 0.54 Other | | 0.04357 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27881e+06 ave 1.27881e+06 max 1.27881e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278812 Ave neighs/atom = 319.703 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.750531666146, Press = 0.807099435897693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -12826.205 -12826.205 -12977.822 -12977.822 293.31483 293.31483 48634.891 48634.891 413.63038 413.63038 35000 -12828.93 -12828.93 -12981.109 -12981.109 294.40045 294.40045 48655.763 48655.763 -589.37426 -589.37426 Loop time of 61.288 on 1 procs for 1000 steps with 4000 atoms Performance: 1.410 ns/day, 17.024 hours/ns, 16.316 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.828 | 60.828 | 60.828 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088368 | 0.088368 | 0.088368 | 0.0 | 0.14 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.30904 | 0.30904 | 0.30904 | 0.0 | 0.50 Other | | 0.06297 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27872e+06 ave 1.27872e+06 max 1.27872e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278720 Ave neighs/atom = 319.68 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.777960927459, Press = -0.849915859614021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -12828.93 -12828.93 -12981.109 -12981.109 294.40045 294.40045 48655.763 48655.763 -589.37426 -589.37426 36000 -12821.794 -12821.794 -12975.631 -12975.631 297.60812 297.60812 48740.004 48740.004 -2711.5521 -2711.5521 Loop time of 58.5488 on 1 procs for 1000 steps with 4000 atoms Performance: 1.476 ns/day, 16.264 hours/ns, 17.080 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.847 | 57.847 | 57.847 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17846 | 0.17846 | 0.17846 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4397 | 0.4397 | 0.4397 | 0.0 | 0.75 Other | | 0.0832 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27891e+06 ave 1.27891e+06 max 1.27891e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278910 Ave neighs/atom = 319.728 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.792264277566, Press = 2.35792505321213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -12821.794 -12821.794 -12975.631 -12975.631 297.60812 297.60812 48740.004 48740.004 -2711.5521 -2711.5521 37000 -12829.042 -12829.042 -12978.384 -12978.384 288.91154 288.91154 48597.047 48597.047 1258.4305 1258.4305 Loop time of 56.9501 on 1 procs for 1000 steps with 4000 atoms Performance: 1.517 ns/day, 15.819 hours/ns, 17.559 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.498 | 56.498 | 56.498 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090026 | 0.090026 | 0.090026 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33955 | 0.33955 | 0.33955 | 0.0 | 0.60 Other | | 0.0226 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27859e+06 ave 1.27859e+06 max 1.27859e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278588 Ave neighs/atom = 319.647 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.849517841011, Press = 2.03320595889445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -12829.042 -12829.042 -12978.384 -12978.384 288.91154 288.91154 48597.047 48597.047 1258.4305 1258.4305 38000 -12822.577 -12822.577 -12976.784 -12976.784 298.32303 298.32303 48614.562 48614.562 960.58495 960.58495 Loop time of 56.6416 on 1 procs for 1000 steps with 4000 atoms Performance: 1.525 ns/day, 15.734 hours/ns, 17.655 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.11 | 56.11 | 56.11 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13789 | 0.13789 | 0.13789 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.35055 | 0.35055 | 0.35055 | 0.0 | 0.62 Other | | 0.04311 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27886e+06 ave 1.27886e+06 max 1.27886e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278860 Ave neighs/atom = 319.715 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.861517627687, Press = 0.269262701616384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -12822.577 -12822.577 -12976.784 -12976.784 298.32303 298.32303 48614.562 48614.562 960.58495 960.58495 39000 -12827.065 -12827.065 -12977.719 -12977.719 291.45015 291.45015 48704.859 48704.859 -1782.6496 -1782.6496 Loop time of 55.0627 on 1 procs for 1000 steps with 4000 atoms Performance: 1.569 ns/day, 15.295 hours/ns, 18.161 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.58 | 54.58 | 54.58 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088468 | 0.088468 | 0.088468 | 0.0 | 0.16 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.37056 | 0.37056 | 0.37056 | 0.0 | 0.67 Other | | 0.02318 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27885e+06 ave 1.27885e+06 max 1.27885e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278848 Ave neighs/atom = 319.712 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.909712718424, Press = 0.264281795558424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -12827.065 -12827.065 -12977.719 -12977.719 291.45015 291.45015 48704.859 48704.859 -1782.6496 -1782.6496 40000 -12822.884 -12822.884 -12976.851 -12976.851 297.86026 297.86026 48632.833 48632.833 511.95568 511.95568 Loop time of 57.7936 on 1 procs for 1000 steps with 4000 atoms Performance: 1.495 ns/day, 16.054 hours/ns, 17.303 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.289 | 57.289 | 57.289 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10841 | 0.10841 | 0.10841 | 0.0 | 0.19 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.35302 | 0.35302 | 0.35302 | 0.0 | 0.61 Other | | 0.04302 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27879e+06 ave 1.27879e+06 max 1.27879e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278790 Ave neighs/atom = 319.697 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.936855525686, Press = 1.83186552560791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -12822.884 -12822.884 -12976.851 -12976.851 297.86026 297.86026 48632.833 48632.833 511.95568 511.95568 41000 -12827.933 -12827.933 -12980.175 -12980.175 294.52293 294.52293 48628.421 48628.421 332.14009 332.14009 Loop time of 58.5132 on 1 procs for 1000 steps with 4000 atoms Performance: 1.477 ns/day, 16.254 hours/ns, 17.090 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.933 | 57.933 | 57.933 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16739 | 0.16739 | 0.16739 | 0.0 | 0.29 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.35019 | 0.35019 | 0.35019 | 0.0 | 0.60 Other | | 0.06215 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27883e+06 ave 1.27883e+06 max 1.27883e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278832 Ave neighs/atom = 319.708 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.959583766789, Press = 0.452355723941753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -12827.933 -12827.933 -12980.175 -12980.175 294.52293 294.52293 48628.421 48628.421 332.14009 332.14009 42000 -12826.739 -12826.739 -12979.066 -12979.066 294.68797 294.68797 48674.102 48674.102 -944.71642 -944.71642 Loop time of 53.9769 on 1 procs for 1000 steps with 4000 atoms Performance: 1.601 ns/day, 14.994 hours/ns, 18.526 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.375 | 53.375 | 53.375 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20753 | 0.20753 | 0.20753 | 0.0 | 0.38 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.35197 | 0.35197 | 0.35197 | 0.0 | 0.65 Other | | 0.04261 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27897e+06 ave 1.27897e+06 max 1.27897e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278970 Ave neighs/atom = 319.743 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.908432284817, Press = 0.226782436782926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -12826.739 -12826.739 -12979.066 -12979.066 294.68797 294.68797 48674.102 48674.102 -944.71642 -944.71642 43000 -12828.309 -12828.309 -12978.047 -12978.047 289.67693 289.67693 48637.278 48637.278 214.89972 214.89972 Loop time of 51.9669 on 1 procs for 1000 steps with 4000 atoms Performance: 1.663 ns/day, 14.435 hours/ns, 19.243 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.515 | 51.515 | 51.515 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10822 | 0.10822 | 0.10822 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32056 | 0.32056 | 0.32056 | 0.0 | 0.62 Other | | 0.02321 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27878e+06 ave 1.27878e+06 max 1.27878e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278776 Ave neighs/atom = 319.694 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.9121241084, Press = 1.98085339188637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -12828.309 -12828.309 -12978.047 -12978.047 289.67693 289.67693 48637.278 48637.278 214.89972 214.89972 44000 -12828.729 -12828.729 -12979.596 -12979.596 291.86397 291.86397 48608.939 48608.939 943.569 943.569 Loop time of 52.5325 on 1 procs for 1000 steps with 4000 atoms Performance: 1.645 ns/day, 14.592 hours/ns, 19.036 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.018 | 52.018 | 52.018 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14806 | 0.14806 | 0.14806 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32369 | 0.32369 | 0.32369 | 0.0 | 0.62 Other | | 0.043 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27894e+06 ave 1.27894e+06 max 1.27894e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278944 Ave neighs/atom = 319.736 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.93251258857, Press = 0.708265128002631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -12828.729 -12828.729 -12979.596 -12979.596 291.86397 291.86397 48608.939 48608.939 943.569 943.569 45000 -12824.281 -12824.281 -12977.472 -12977.472 296.35845 296.35845 48769.138 48769.138 -3456.6563 -3456.6563 Loop time of 50.988 on 1 procs for 1000 steps with 4000 atoms Performance: 1.695 ns/day, 14.163 hours/ns, 19.612 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.478 | 50.478 | 50.478 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15778 | 0.15778 | 0.15778 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30958 | 0.30958 | 0.30958 | 0.0 | 0.61 Other | | 0.04287 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27902e+06 ave 1.27902e+06 max 1.27902e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279022 Ave neighs/atom = 319.755 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.970316492732, Press = -0.69036420743131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -12824.281 -12824.281 -12977.472 -12977.472 296.35845 296.35845 48769.138 48769.138 -3456.6563 -3456.6563 46000 -12827.596 -12827.596 -12978.263 -12978.263 291.47607 291.47607 48668.196 48668.196 -692.15455 -692.15455 Loop time of 46.5903 on 1 procs for 1000 steps with 4000 atoms Performance: 1.854 ns/day, 12.942 hours/ns, 21.464 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.19 | 46.19 | 46.19 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.108 | 0.108 | 0.108 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26931 | 0.26931 | 0.26931 | 0.0 | 0.58 Other | | 0.02346 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27858e+06 ave 1.27858e+06 max 1.27858e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278580 Ave neighs/atom = 319.645 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.976382938904, Press = 2.31592745152181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -12827.596 -12827.596 -12978.263 -12978.263 291.47607 291.47607 48668.196 48668.196 -692.15455 -692.15455 47000 -12822.655 -12822.655 -12975.684 -12975.684 296.04563 296.04563 48628.889 48628.889 689.85739 689.85739 Loop time of 56.1721 on 1 procs for 1000 steps with 4000 atoms Performance: 1.538 ns/day, 15.603 hours/ns, 17.802 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.617 | 55.617 | 55.617 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1632 | 0.1632 | 0.1632 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36935 | 0.36935 | 0.36935 | 0.0 | 0.66 Other | | 0.02267 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27875e+06 ave 1.27875e+06 max 1.27875e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278754 Ave neighs/atom = 319.688 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.978353707573, Press = 0.598614115770573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -12822.655 -12822.655 -12975.684 -12975.684 296.04563 296.04563 48628.889 48628.889 689.85739 689.85739 48000 -12826.649 -12826.649 -12981.226 -12981.226 299.03866 299.03866 48649.438 48649.438 -184.84687 -184.84687 Loop time of 56.5478 on 1 procs for 1000 steps with 4000 atoms Performance: 1.528 ns/day, 15.708 hours/ns, 17.684 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.017 | 56.017 | 56.017 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06744 | 0.06744 | 0.06744 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36038 | 0.36038 | 0.36038 | 0.0 | 0.64 Other | | 0.1028 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27869e+06 ave 1.27869e+06 max 1.27869e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278690 Ave neighs/atom = 319.673 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 48645.6023580867 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0