# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.1555768325924873*${_u_distance} variable latticeconst_converted equal 3.1555768325924873*1 lattice bcc ${latticeconst_converted} lattice bcc 3.15557683259249 Lattice spacing in x,y,z = 3.15558 3.15558 3.15558 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.5558 31.5558 31.5558) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000619173 secs variable mass_converted equal 183.84*${_u_mass} variable mass_converted equal 183.84*1 kim_interactions W #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_W__MO_390128289865_004 pair_coeff * * W #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 183.84 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31422.177442676 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31422.177442676/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31422.177442676/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31422.177442676/(1*1*${_u_distance}) variable V0_metal equal 31422.177442676/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31422.177442676*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31422.177442676 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 10.4164 ghost atom cutoff = 10.4164 binsize = 5.20821, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4164 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.806 | 5.806 | 5.806 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17405.082 -17405.082 -17480.829 -17480.829 293.15 293.15 31422.177 31422.177 2574.9079 2574.9079 1000 -17327.934 -17327.934 -17406.425 -17406.425 303.76569 303.76569 31516.453 31516.453 2459.9711 2459.9711 Loop time of 31.4962 on 1 procs for 1000 steps with 2000 atoms Performance: 2.743 ns/day, 8.749 hours/ns, 31.750 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.146 | 31.146 | 31.146 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14382 | 0.14382 | 0.14382 | 0.0 | 0.46 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.17446 | 0.17446 | 0.17446 | 0.0 | 0.55 Other | | 0.0321 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 612000 ave 612000 max 612000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612000 Ave neighs/atom = 306 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17327.934 -17327.934 -17406.425 -17406.425 303.76569 303.76569 31516.453 31516.453 2459.9711 2459.9711 2000 -17329.423 -17329.423 -17404.957 -17404.957 292.32278 292.32278 31554.848 31554.848 -1610.6832 -1610.6832 Loop time of 30.2744 on 1 procs for 1000 steps with 2000 atoms Performance: 2.854 ns/day, 8.410 hours/ns, 33.031 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30 | 30 | 30 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085395 | 0.085395 | 0.085395 | 0.0 | 0.28 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.15914 | 0.15914 | 0.15914 | 0.0 | 0.53 Other | | 0.03024 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613886 ave 613886 max 613886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613886 Ave neighs/atom = 306.943 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17329.423 -17329.423 -17404.957 -17404.957 292.32278 292.32278 31554.848 31554.848 -1610.6832 -1610.6832 3000 -17331.035 -17331.035 -17407.19 -17407.19 294.73101 294.73101 31547.323 31547.323 -991.40957 -991.40957 Loop time of 35.6978 on 1 procs for 1000 steps with 2000 atoms Performance: 2.420 ns/day, 9.916 hours/ns, 28.013 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.331 | 35.331 | 35.331 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15823 | 0.15823 | 0.15823 | 0.0 | 0.44 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.17847 | 0.17847 | 0.17847 | 0.0 | 0.50 Other | | 0.03036 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610632 ave 610632 max 610632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610632 Ave neighs/atom = 305.316 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17331.035 -17331.035 -17407.19 -17407.19 294.73101 294.73101 31547.323 31547.323 -991.40957 -991.40957 4000 -17326.574 -17326.574 -17404.075 -17404.075 299.93636 299.93636 31562.577 31562.577 -2259.7638 -2259.7638 Loop time of 36.272 on 1 procs for 1000 steps with 2000 atoms Performance: 2.382 ns/day, 10.076 hours/ns, 27.570 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.961 | 35.961 | 35.961 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12951 | 0.12951 | 0.12951 | 0.0 | 0.36 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.16448 | 0.16448 | 0.16448 | 0.0 | 0.45 Other | | 0.01742 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612204 ave 612204 max 612204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612204 Ave neighs/atom = 306.102 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17326.574 -17326.574 -17404.075 -17404.075 299.93636 299.93636 31562.577 31562.577 -2259.7638 -2259.7638 5000 -17330.943 -17330.943 -17405.745 -17405.745 289.49463 289.49463 31548.294 31548.294 -970.27171 -970.27171 Loop time of 29.0683 on 1 procs for 1000 steps with 2000 atoms Performance: 2.972 ns/day, 8.075 hours/ns, 34.402 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.77 | 28.77 | 28.77 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08347 | 0.08347 | 0.08347 | 0.0 | 0.29 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.19763 | 0.19763 | 0.19763 | 0.0 | 0.68 Other | | 0.01714 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611234 ave 611234 max 611234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611234 Ave neighs/atom = 305.617 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 288.322928653713, Press = 120.999083204083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17330.943 -17330.943 -17405.745 -17405.745 289.49463 289.49463 31548.294 31548.294 -970.27171 -970.27171 6000 -17328.415 -17328.415 -17402.87 -17402.87 288.14921 288.14921 31514.154 31514.154 2912.0944 2912.0944 Loop time of 29.3059 on 1 procs for 1000 steps with 2000 atoms Performance: 2.948 ns/day, 8.141 hours/ns, 34.123 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.022 | 29.022 | 29.022 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079715 | 0.079715 | 0.079715 | 0.0 | 0.27 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.18679 | 0.18679 | 0.18679 | 0.0 | 0.64 Other | | 0.01716 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612540 ave 612540 max 612540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612540 Ave neighs/atom = 306.27 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.329304923939, Press = 14.3340576488471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17328.415 -17328.415 -17402.87 -17402.87 288.14921 288.14921 31514.154 31514.154 2912.0944 2912.0944 7000 -17332.697 -17332.697 -17408.01 -17408.01 291.46887 291.46887 31506.526 31506.526 3077.3973 3077.3973 Loop time of 31.8371 on 1 procs for 1000 steps with 2000 atoms Performance: 2.714 ns/day, 8.844 hours/ns, 31.410 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.531 | 31.531 | 31.531 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059081 | 0.059081 | 0.059081 | 0.0 | 0.19 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.22766 | 0.22766 | 0.22766 | 0.0 | 0.72 Other | | 0.01947 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613140 ave 613140 max 613140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613140 Ave neighs/atom = 306.57 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.783637687564, Press = -18.5974810419286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17332.697 -17332.697 -17408.01 -17408.01 291.46887 291.46887 31506.526 31506.526 3077.3973 3077.3973 8000 -17329.495 -17329.495 -17405.12 -17405.12 292.67621 292.67621 31520.782 31520.782 1958.4777 1958.4777 Loop time of 33.2206 on 1 procs for 1000 steps with 2000 atoms Performance: 2.601 ns/day, 9.228 hours/ns, 30.102 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.778 | 32.778 | 32.778 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07706 | 0.07706 | 0.07706 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.30912 | 0.30912 | 0.30912 | 0.0 | 0.93 Other | | 0.0567 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613702 ave 613702 max 613702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613702 Ave neighs/atom = 306.851 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.051449005258, Press = -22.8764978491296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17329.495 -17329.495 -17405.12 -17405.12 292.67621 292.67621 31520.782 31520.782 1958.4777 1958.4777 9000 -17328.224 -17328.224 -17404.554 -17404.554 295.40327 295.40327 31542.703 31542.703 -167.93433 -167.93433 Loop time of 38.1187 on 1 procs for 1000 steps with 2000 atoms Performance: 2.267 ns/day, 10.589 hours/ns, 26.234 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.667 | 37.667 | 37.667 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10369 | 0.10369 | 0.10369 | 0.0 | 0.27 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.30436 | 0.30436 | 0.30436 | 0.0 | 0.80 Other | | 0.04331 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613344 ave 613344 max 613344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613344 Ave neighs/atom = 306.672 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.392300205606, Press = -21.3467229416589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17328.224 -17328.224 -17404.554 -17404.554 295.40327 295.40327 31542.703 31542.703 -167.93433 -167.93433 10000 -17327.64 -17327.64 -17401.855 -17401.855 287.22019 287.22019 31552.254 31552.254 -934.94967 -934.94967 Loop time of 33.633 on 1 procs for 1000 steps with 2000 atoms Performance: 2.569 ns/day, 9.342 hours/ns, 29.733 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.188 | 33.188 | 33.188 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12588 | 0.12588 | 0.12588 | 0.0 | 0.37 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.28104 | 0.28104 | 0.28104 | 0.0 | 0.84 Other | | 0.03839 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612634 ave 612634 max 612634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612634 Ave neighs/atom = 306.317 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.266648900879, Press = -19.644395580791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17327.64 -17327.64 -17401.855 -17401.855 287.22019 287.22019 31552.254 31552.254 -934.94967 -934.94967 11000 -17329.521 -17329.521 -17403.791 -17403.791 287.43169 287.43169 31596.614 31596.614 -5795.9521 -5795.9521 Loop time of 36.305 on 1 procs for 1000 steps with 2000 atoms Performance: 2.380 ns/day, 10.085 hours/ns, 27.544 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.822 | 35.822 | 35.822 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14281 | 0.14281 | 0.14281 | 0.0 | 0.39 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.30963 | 0.30963 | 0.30963 | 0.0 | 0.85 Other | | 0.03051 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611986 ave 611986 max 611986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611986 Ave neighs/atom = 305.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.420710935434, Press = -16.5963332240107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17329.521 -17329.521 -17403.791 -17403.791 287.43169 287.43169 31596.614 31596.614 -5795.9521 -5795.9521 12000 -17331.531 -17331.531 -17406.314 -17406.314 289.41534 289.41534 31562.226 31562.226 -2549.5177 -2549.5177 Loop time of 30.3666 on 1 procs for 1000 steps with 2000 atoms Performance: 2.845 ns/day, 8.435 hours/ns, 32.931 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.004 | 30.004 | 30.004 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087471 | 0.087471 | 0.087471 | 0.0 | 0.29 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.24509 | 0.24509 | 0.24509 | 0.0 | 0.81 Other | | 0.02993 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610584 ave 610584 max 610584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610584 Ave neighs/atom = 305.292 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.588250147498, Press = -3.43330220753883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17331.531 -17331.531 -17406.314 -17406.314 289.41534 289.41534 31562.226 31562.226 -2549.5177 -2549.5177 13000 -17328.22 -17328.22 -17402.574 -17402.574 287.75515 287.75515 31549.166 31549.166 -756.03692 -756.03692 Loop time of 38.0176 on 1 procs for 1000 steps with 2000 atoms Performance: 2.273 ns/day, 10.560 hours/ns, 26.304 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.632 | 37.632 | 37.632 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075796 | 0.075796 | 0.075796 | 0.0 | 0.20 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.27189 | 0.27189 | 0.27189 | 0.0 | 0.72 Other | | 0.03785 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611786 ave 611786 max 611786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611786 Ave neighs/atom = 305.893 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.744849564436, Press = -0.835545264307666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17328.22 -17328.22 -17402.574 -17402.574 287.75515 287.75515 31549.166 31549.166 -756.03692 -756.03692 14000 -17329.769 -17329.769 -17404.439 -17404.439 288.97871 288.97871 31522.198 31522.198 1894.3104 1894.3104 Loop time of 36.2029 on 1 procs for 1000 steps with 2000 atoms Performance: 2.387 ns/day, 10.056 hours/ns, 27.622 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.804 | 35.804 | 35.804 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10835 | 0.10835 | 0.10835 | 0.0 | 0.30 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.24752 | 0.24752 | 0.24752 | 0.0 | 0.68 Other | | 0.04253 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612220 ave 612220 max 612220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612220 Ave neighs/atom = 306.11 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.834780460684, Press = 0.203930602221452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17329.769 -17329.769 -17404.439 -17404.439 288.97871 288.97871 31522.198 31522.198 1894.3104 1894.3104 15000 -17324.272 -17324.272 -17402.444 -17402.444 302.53511 302.53511 31520.738 31520.738 2424.7885 2424.7885 Loop time of 33.6682 on 1 procs for 1000 steps with 2000 atoms Performance: 2.566 ns/day, 9.352 hours/ns, 29.702 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.224 | 33.224 | 33.224 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11966 | 0.11966 | 0.11966 | 0.0 | 0.36 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.30592 | 0.30592 | 0.30592 | 0.0 | 0.91 Other | | 0.01841 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613800 ave 613800 max 613800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613800 Ave neighs/atom = 306.9 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.160865175956, Press = -5.50067775108763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17324.272 -17324.272 -17402.444 -17402.444 302.53511 302.53511 31520.738 31520.738 2424.7885 2424.7885 16000 -17329.749 -17329.749 -17406.33 -17406.33 296.37864 296.37864 31528.986 31528.986 984.884 984.884 Loop time of 32.9869 on 1 procs for 1000 steps with 2000 atoms Performance: 2.619 ns/day, 9.163 hours/ns, 30.315 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.573 | 32.573 | 32.573 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12291 | 0.12291 | 0.12291 | 0.0 | 0.37 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.24743 | 0.24743 | 0.24743 | 0.0 | 0.75 Other | | 0.04316 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613356 ave 613356 max 613356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613356 Ave neighs/atom = 306.678 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.179847296781, Press = -6.32420043720913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17329.749 -17329.749 -17406.33 -17406.33 296.37864 296.37864 31528.986 31528.986 984.884 984.884 17000 -17326.937 -17326.937 -17403.672 -17403.672 296.97017 296.97017 31544.775 31544.775 -350.73616 -350.73616 Loop time of 33.4724 on 1 procs for 1000 steps with 2000 atoms Performance: 2.581 ns/day, 9.298 hours/ns, 29.875 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.067 | 33.067 | 33.067 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076461 | 0.076461 | 0.076461 | 0.0 | 0.23 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.31188 | 0.31188 | 0.31188 | 0.0 | 0.93 Other | | 0.01701 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613212 ave 613212 max 613212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613212 Ave neighs/atom = 306.606 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.307234796649, Press = -5.89603024330006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17326.937 -17326.937 -17403.672 -17403.672 296.97017 296.97017 31544.775 31544.775 -350.73616 -350.73616 18000 -17329.908 -17329.908 -17405.776 -17405.776 293.61973 293.61973 31549.952 31549.952 -1159.455 -1159.455 Loop time of 32.8481 on 1 procs for 1000 steps with 2000 atoms Performance: 2.630 ns/day, 9.124 hours/ns, 30.443 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.442 | 32.442 | 32.442 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12085 | 0.12085 | 0.12085 | 0.0 | 0.37 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.25517 | 0.25517 | 0.25517 | 0.0 | 0.78 Other | | 0.03032 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612314 ave 612314 max 612314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612314 Ave neighs/atom = 306.157 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.215198584686, Press = -4.58243841991313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17329.908 -17329.908 -17405.776 -17405.776 293.61973 293.61973 31549.952 31549.952 -1159.455 -1159.455 19000 -17331.567 -17331.567 -17404.379 -17404.379 281.79162 281.79162 31537.751 31537.751 205.25445 205.25445 Loop time of 36.7851 on 1 procs for 1000 steps with 2000 atoms Performance: 2.349 ns/day, 10.218 hours/ns, 27.185 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.338 | 36.338 | 36.338 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16164 | 0.16164 | 0.16164 | 0.0 | 0.44 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.24957 | 0.24957 | 0.24957 | 0.0 | 0.68 Other | | 0.03547 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612258 ave 612258 max 612258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612258 Ave neighs/atom = 306.129 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.264394229431, Press = -3.56324816386125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17331.567 -17331.567 -17404.379 -17404.379 281.79162 281.79162 31537.751 31537.751 205.25445 205.25445 20000 -17328.345 -17328.345 -17402.963 -17402.963 288.77916 288.77916 31540.423 31540.423 149.97443 149.97443 Loop time of 32.1966 on 1 procs for 1000 steps with 2000 atoms Performance: 2.684 ns/day, 8.944 hours/ns, 31.059 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.89 | 31.89 | 31.89 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072048 | 0.072048 | 0.072048 | 0.0 | 0.22 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.21731 | 0.21731 | 0.21731 | 0.0 | 0.67 Other | | 0.01709 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612688 ave 612688 max 612688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612688 Ave neighs/atom = 306.344 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.136373770374, Press = -2.08768394414385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17328.345 -17328.345 -17402.963 -17402.963 288.77916 288.77916 31540.423 31540.423 149.97443 149.97443 21000 -17332.529 -17332.529 -17405.353 -17405.353 281.83554 281.83554 31529.773 31529.773 893.74799 893.74799 Loop time of 29.3769 on 1 procs for 1000 steps with 2000 atoms Performance: 2.941 ns/day, 8.160 hours/ns, 34.040 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.043 | 29.043 | 29.043 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083586 | 0.083586 | 0.083586 | 0.0 | 0.28 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.20504 | 0.20504 | 0.20504 | 0.0 | 0.70 Other | | 0.04479 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612588 ave 612588 max 612588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612588 Ave neighs/atom = 306.294 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.078561897806, Press = -1.11605831299349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17332.529 -17332.529 -17405.353 -17405.353 281.83554 281.83554 31529.773 31529.773 893.74799 893.74799 22000 -17327.678 -17327.678 -17403.956 -17403.956 295.20607 295.20607 31524.273 31524.273 1655.0893 1655.0893 Loop time of 26.6765 on 1 procs for 1000 steps with 2000 atoms Performance: 3.239 ns/day, 7.410 hours/ns, 37.486 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.4 | 26.4 | 26.4 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08418 | 0.08418 | 0.08418 | 0.0 | 0.32 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.17496 | 0.17496 | 0.17496 | 0.0 | 0.66 Other | | 0.01706 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613034 ave 613034 max 613034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613034 Ave neighs/atom = 306.517 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.12177055907, Press = -0.230899726256363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17327.678 -17327.678 -17403.956 -17403.956 295.20607 295.20607 31524.273 31524.273 1655.0893 1655.0893 23000 -17327.241 -17327.241 -17403.433 -17403.433 294.86862 294.86862 31512.86 31512.86 3047.5286 3047.5286 Loop time of 30.1149 on 1 procs for 1000 steps with 2000 atoms Performance: 2.869 ns/day, 8.365 hours/ns, 33.206 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.756 | 29.756 | 29.756 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097079 | 0.097079 | 0.097079 | 0.0 | 0.32 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.22566 | 0.22566 | 0.22566 | 0.0 | 0.75 Other | | 0.03589 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613076 ave 613076 max 613076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613076 Ave neighs/atom = 306.538 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.178846769655, Press = -1.08345974128557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17327.241 -17327.241 -17403.433 -17403.433 294.86862 294.86862 31512.86 31512.86 3047.5286 3047.5286 24000 -17329.192 -17329.192 -17404.441 -17404.441 291.22174 291.22174 31512.455 31512.455 2899.1494 2899.1494 Loop time of 35.2142 on 1 procs for 1000 steps with 2000 atoms Performance: 2.454 ns/day, 9.782 hours/ns, 28.398 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.696 | 34.696 | 34.696 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16803 | 0.16803 | 0.16803 | 0.0 | 0.48 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.33216 | 0.33216 | 0.33216 | 0.0 | 0.94 Other | | 0.01819 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613618 ave 613618 max 613618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613618 Ave neighs/atom = 306.809 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.299556552348, Press = -4.5706908613665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17329.192 -17329.192 -17404.441 -17404.441 291.22174 291.22174 31512.455 31512.455 2899.1494 2899.1494 25000 -17329.242 -17329.242 -17404.929 -17404.929 292.91667 292.91667 31538.464 31538.464 214.61065 214.61065 Loop time of 25.8668 on 1 procs for 1000 steps with 2000 atoms Performance: 3.340 ns/day, 7.185 hours/ns, 38.660 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.537 | 25.537 | 25.537 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091446 | 0.091446 | 0.091446 | 0.0 | 0.35 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.18975 | 0.18975 | 0.18975 | 0.0 | 0.73 Other | | 0.04824 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613698 ave 613698 max 613698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613698 Ave neighs/atom = 306.849 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.35016007106, Press = -3.66340587571234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17329.242 -17329.242 -17404.929 -17404.929 292.91667 292.91667 31538.464 31538.464 214.61065 214.61065 26000 -17328.034 -17328.034 -17403.01 -17403.01 290.16851 290.16851 31543.213 31543.213 -154.44378 -154.44378 Loop time of 29.1841 on 1 procs for 1000 steps with 2000 atoms Performance: 2.961 ns/day, 8.107 hours/ns, 34.265 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.738 | 28.738 | 28.738 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12926 | 0.12926 | 0.12926 | 0.0 | 0.44 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.26806 | 0.26806 | 0.26806 | 0.0 | 0.92 Other | | 0.04831 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612666 ave 612666 max 612666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612666 Ave neighs/atom = 306.333 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.45782836162, Press = -2.69984827726579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17328.034 -17328.034 -17403.01 -17403.01 290.16851 290.16851 31543.213 31543.213 -154.44378 -154.44378 27000 -17331.441 -17331.441 -17404.905 -17404.905 284.31315 284.31315 31545.435 31545.435 -592.37903 -592.37903 Loop time of 28.2432 on 1 procs for 1000 steps with 2000 atoms Performance: 3.059 ns/day, 7.845 hours/ns, 35.407 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.916 | 27.916 | 27.916 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081279 | 0.081279 | 0.081279 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22891 | 0.22891 | 0.22891 | 0.0 | 0.81 Other | | 0.01734 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611756 ave 611756 max 611756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611756 Ave neighs/atom = 305.878 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.398632009229, Press = -2.97213710382412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17331.441 -17331.441 -17404.905 -17404.905 284.31315 284.31315 31545.435 31545.435 -592.37903 -592.37903 28000 -17328.438 -17328.438 -17406.174 -17406.174 300.84759 300.84759 31559.992 31559.992 -2257.4193 -2257.4193 Loop time of 26.9855 on 1 procs for 1000 steps with 2000 atoms Performance: 3.202 ns/day, 7.496 hours/ns, 37.057 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.663 | 26.663 | 26.663 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094572 | 0.094572 | 0.094572 | 0.0 | 0.35 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.21079 | 0.21079 | 0.21079 | 0.0 | 0.78 Other | | 0.01714 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613026 ave 613026 max 613026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613026 Ave neighs/atom = 306.513 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.382154329073, Press = -3.57384290577463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17328.438 -17328.438 -17406.174 -17406.174 300.84759 300.84759 31559.992 31559.992 -2257.4193 -2257.4193 29000 -17331.482 -17331.482 -17406.223 -17406.223 289.25245 289.25245 31574.427 31574.427 -3830.2263 -3830.2263 Loop time of 23.6336 on 1 procs for 1000 steps with 2000 atoms Performance: 3.656 ns/day, 6.565 hours/ns, 42.313 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.359 | 23.359 | 23.359 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07244 | 0.07244 | 0.07244 | 0.0 | 0.31 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.18485 | 0.18485 | 0.18485 | 0.0 | 0.78 Other | | 0.01712 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611130 ave 611130 max 611130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611130 Ave neighs/atom = 305.565 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.276171057666, Press = -2.19232596005783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17331.482 -17331.482 -17406.223 -17406.223 289.25245 289.25245 31574.427 31574.427 -3830.2263 -3830.2263 30000 -17328.995 -17328.995 -17405.019 -17405.019 294.22368 294.22368 31555.235 31555.235 -1694.8572 -1694.8572 Loop time of 24.3827 on 1 procs for 1000 steps with 2000 atoms Performance: 3.543 ns/day, 6.773 hours/ns, 41.013 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.1 | 24.1 | 24.1 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059098 | 0.059098 | 0.059098 | 0.0 | 0.24 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.20482 | 0.20482 | 0.20482 | 0.0 | 0.84 Other | | 0.01883 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612156 ave 612156 max 612156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612156 Ave neighs/atom = 306.078 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.317477794702, Press = -1.00861344435319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17328.995 -17328.995 -17405.019 -17405.019 294.22368 294.22368 31555.235 31555.235 -1694.8572 -1694.8572 31000 -17327.576 -17327.576 -17404.047 -17404.047 295.95081 295.95081 31535.084 31535.084 691.73546 691.73546 Loop time of 26.3041 on 1 procs for 1000 steps with 2000 atoms Performance: 3.285 ns/day, 7.307 hours/ns, 38.017 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.014 | 26.014 | 26.014 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092842 | 0.092842 | 0.092842 | 0.0 | 0.35 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.18002 | 0.18002 | 0.18002 | 0.0 | 0.68 Other | | 0.01723 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611270 ave 611270 max 611270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611270 Ave neighs/atom = 305.635 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.363213516296, Press = -0.387405432552333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17327.576 -17327.576 -17404.047 -17404.047 295.95081 295.95081 31535.084 31535.084 691.73546 691.73546 32000 -17329.299 -17329.299 -17405.484 -17405.484 294.84497 294.84497 31517.334 31517.334 2201.6054 2201.6054 Loop time of 27.0379 on 1 procs for 1000 steps with 2000 atoms Performance: 3.196 ns/day, 7.511 hours/ns, 36.985 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.736 | 26.736 | 26.736 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097863 | 0.097863 | 0.097863 | 0.0 | 0.36 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 0.18551 | 0.18551 | 0.18551 | 0.0 | 0.69 Other | | 0.01837 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613560 ave 613560 max 613560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613560 Ave neighs/atom = 306.78 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.402290898984, Press = -1.87870710225675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17329.299 -17329.299 -17405.484 -17405.484 294.84497 294.84497 31517.334 31517.334 2201.6054 2201.6054 33000 -17330.023 -17330.023 -17405.394 -17405.394 291.6941 291.6941 31523.545 31523.545 1685.1 1685.1 Loop time of 29.4772 on 1 procs for 1000 steps with 2000 atoms Performance: 2.931 ns/day, 8.188 hours/ns, 33.925 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.056 | 29.056 | 29.056 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12773 | 0.12773 | 0.12773 | 0.0 | 0.43 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.24987 | 0.24987 | 0.24987 | 0.0 | 0.85 Other | | 0.04315 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612554 ave 612554 max 612554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612554 Ave neighs/atom = 306.277 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.333990873757, Press = -2.35994590358755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17330.023 -17330.023 -17405.394 -17405.394 291.6941 291.6941 31523.545 31523.545 1685.1 1685.1 34000 -17330.995 -17330.995 -17405.213 -17405.213 287.23427 287.23427 31524.199 31524.199 1448.7682 1448.7682 Loop time of 30.4905 on 1 procs for 1000 steps with 2000 atoms Performance: 2.834 ns/day, 8.470 hours/ns, 32.797 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.124 | 30.124 | 30.124 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11138 | 0.11138 | 0.11138 | 0.0 | 0.37 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.22929 | 0.22929 | 0.22929 | 0.0 | 0.75 Other | | 0.02561 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613712 ave 613712 max 613712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613712 Ave neighs/atom = 306.856 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.296459842986, Press = -4.22731039119236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17330.995 -17330.995 -17405.213 -17405.213 287.23427 287.23427 31524.199 31524.199 1448.7682 1448.7682 35000 -17328.051 -17328.051 -17404.84 -17404.84 297.18107 297.18107 31564.714 31564.714 -2541.5556 -2541.5556 Loop time of 22.0958 on 1 procs for 1000 steps with 2000 atoms Performance: 3.910 ns/day, 6.138 hours/ns, 45.258 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.883 | 21.883 | 21.883 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058493 | 0.058493 | 0.058493 | 0.0 | 0.26 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.1374 | 0.1374 | 0.1374 | 0.0 | 0.62 Other | | 0.01719 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612274 ave 612274 max 612274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612274 Ave neighs/atom = 306.137 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.193298318049, Press = -4.15815738676113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17328.051 -17328.051 -17404.84 -17404.84 297.18107 297.18107 31564.714 31564.714 -2541.5556 -2541.5556 36000 -17332.861 -17332.861 -17405.338 -17405.338 280.49484 280.49484 31554.87 31554.87 -1794.6922 -1794.6922 Loop time of 21.7254 on 1 procs for 1000 steps with 2000 atoms Performance: 3.977 ns/day, 6.035 hours/ns, 46.029 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.488 | 21.488 | 21.488 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0727 | 0.0727 | 0.0727 | 0.0 | 0.33 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.13466 | 0.13466 | 0.13466 | 0.0 | 0.62 Other | | 0.02983 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612648 ave 612648 max 612648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612648 Ave neighs/atom = 306.324 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.1493760229, Press = -2.31549937990661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17332.861 -17332.861 -17405.338 -17405.338 280.49484 280.49484 31554.87 31554.87 -1794.6922 -1794.6922 37000 -17330.357 -17330.357 -17405.109 -17405.109 289.29866 289.29866 31551.256 31551.256 -1177.8891 -1177.8891 Loop time of 21.6616 on 1 procs for 1000 steps with 2000 atoms Performance: 3.989 ns/day, 6.017 hours/ns, 46.165 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.435 | 21.435 | 21.435 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058579 | 0.058579 | 0.058579 | 0.0 | 0.27 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.15104 | 0.15104 | 0.15104 | 0.0 | 0.70 Other | | 0.0173 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611308 ave 611308 max 611308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611308 Ave neighs/atom = 305.654 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.15459120187, Press = -1.46231364119679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17330.357 -17330.357 -17405.109 -17405.109 289.29866 289.29866 31551.256 31551.256 -1177.8891 -1177.8891 38000 -17327.109 -17327.109 -17405.318 -17405.318 302.67574 302.67574 31538.081 31538.081 191.87263 191.87263 Loop time of 21.5499 on 1 procs for 1000 steps with 2000 atoms Performance: 4.009 ns/day, 5.986 hours/ns, 46.404 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.296 | 21.296 | 21.296 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085011 | 0.085011 | 0.085011 | 0.0 | 0.39 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.15102 | 0.15102 | 0.15102 | 0.0 | 0.70 Other | | 0.01738 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613102 ave 613102 max 613102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613102 Ave neighs/atom = 306.551 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.120243897226, Press = -1.53216353847687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17327.109 -17327.109 -17405.318 -17405.318 302.67574 302.67574 31538.081 31538.081 191.87263 191.87263 39000 -17331.901 -17331.901 -17405.887 -17405.887 286.33246 286.33246 31529.15 31529.15 981.08593 981.08593 Loop time of 33.5028 on 1 procs for 1000 steps with 2000 atoms Performance: 2.579 ns/day, 9.306 hours/ns, 29.848 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.158 | 33.158 | 33.158 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089983 | 0.089983 | 0.089983 | 0.0 | 0.27 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.23752 | 0.23752 | 0.23752 | 0.0 | 0.71 Other | | 0.01717 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611710 ave 611710 max 611710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611710 Ave neighs/atom = 305.855 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.115531621546, Press = -1.3561169012344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17331.901 -17331.901 -17405.887 -17405.887 286.33246 286.33246 31529.15 31529.15 981.08593 981.08593 40000 -17327.374 -17327.374 -17404.362 -17404.362 297.95323 297.95323 31531.588 31531.588 928.29299 928.29299 Loop time of 24.5693 on 1 procs for 1000 steps with 2000 atoms Performance: 3.517 ns/day, 6.825 hours/ns, 40.701 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.321 | 24.321 | 24.321 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059131 | 0.059131 | 0.059131 | 0.0 | 0.24 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15865 | 0.15865 | 0.15865 | 0.0 | 0.65 Other | | 0.03083 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613474 ave 613474 max 613474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613474 Ave neighs/atom = 306.737 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.114630524387, Press = -2.16714673242838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17327.374 -17327.374 -17404.362 -17404.362 297.95323 297.95323 31531.588 31531.588 928.29299 928.29299 41000 -17328.715 -17328.715 -17404.361 -17404.361 292.76037 292.76037 31551.607 31551.607 -1098.0364 -1098.0364 Loop time of 20.6589 on 1 procs for 1000 steps with 2000 atoms Performance: 4.182 ns/day, 5.739 hours/ns, 48.405 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.422 | 20.422 | 20.422 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07184 | 0.07184 | 0.07184 | 0.0 | 0.35 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.14781 | 0.14781 | 0.14781 | 0.0 | 0.72 Other | | 0.01714 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612260 ave 612260 max 612260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612260 Ave neighs/atom = 306.13 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.106784532153, Press = -2.41971115843941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17328.715 -17328.715 -17404.361 -17404.361 292.76037 292.76037 31551.607 31551.607 -1098.0364 -1098.0364 42000 -17330.649 -17330.649 -17404.667 -17404.667 286.45583 286.45583 31559.228 31559.228 -2123.8794 -2123.8794 Loop time of 25.0392 on 1 procs for 1000 steps with 2000 atoms Performance: 3.451 ns/day, 6.955 hours/ns, 39.937 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.773 | 24.773 | 24.773 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077191 | 0.077191 | 0.077191 | 0.0 | 0.31 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17177 | 0.17177 | 0.17177 | 0.0 | 0.69 Other | | 0.01728 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612874 ave 612874 max 612874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612874 Ave neighs/atom = 306.437 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.156912522781, Press = -2.24083594765993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17330.649 -17330.649 -17404.667 -17404.667 286.45583 286.45583 31559.228 31559.228 -2123.8794 -2123.8794 43000 -17328.166 -17328.166 -17404.68 -17404.68 296.11819 296.11819 31575.235 31575.235 -3623.3469 -3623.3469 Loop time of 22.4649 on 1 procs for 1000 steps with 2000 atoms Performance: 3.846 ns/day, 6.240 hours/ns, 44.514 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.2 | 22.2 | 22.2 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094224 | 0.094224 | 0.094224 | 0.0 | 0.42 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.14064 | 0.14064 | 0.14064 | 0.0 | 0.63 Other | | 0.02995 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611084 ave 611084 max 611084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611084 Ave neighs/atom = 305.542 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.12573332223, Press = -1.33037581806453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17328.166 -17328.166 -17404.68 -17404.68 296.11819 296.11819 31575.235 31575.235 -3623.3469 -3623.3469 44000 -17333.986 -17333.986 -17408.228 -17408.228 287.32456 287.32456 31562.432 31562.432 -2871.1083 -2871.1083 Loop time of 24.806 on 1 procs for 1000 steps with 2000 atoms Performance: 3.483 ns/day, 6.891 hours/ns, 40.313 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.543 | 24.543 | 24.543 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089684 | 0.089684 | 0.089684 | 0.0 | 0.36 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.15661 | 0.15661 | 0.15661 | 0.0 | 0.63 Other | | 0.01711 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611620 ave 611620 max 611620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611620 Ave neighs/atom = 305.81 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 31540.0023464273 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0