# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.863645769655704*${_u_distance} variable latticeconst_converted equal 2.863645769655704*1 lattice bcc ${latticeconst_converted} lattice bcc 2.8636457696557 Lattice spacing in x,y,z = 2.8636458 2.8636458 2.8636458 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.636458 28.636458 28.636458) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_000 pair_coeff * * Fe #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23483.2329031257 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.2329031257/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.2329031257/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.2329031257/(1*1*${_u_distance}) variable V0_metal equal 23483.2329031257/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23483.2329031257*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23483.2329031257 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8504.672 -8504.672 -8580.4194 -8580.4194 293.15 293.15 23483.233 23483.233 3445.3247 3445.3247 1000 -8425.4105 -8425.4105 -8498.3192 -8498.3192 282.16453 282.16453 23696.092 23696.092 2427.2213 2427.2213 Loop time of 116.016 on 1 procs for 1000 steps with 2000 atoms Performance: 0.745 ns/day, 32.227 hours/ns, 8.620 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.86 | 115.86 | 115.86 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025983 | 0.025983 | 0.025983 | 0.0 | 0.02 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.10397 | 0.10397 | 0.10397 | 0.0 | 0.09 Other | | 0.0275 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8425.4105 -8425.4105 -8498.3192 -8498.3192 282.16453 282.16453 23696.092 23696.092 2427.2213 2427.2213 2000 -8425.8525 -8425.8525 -8500.5356 -8500.5356 289.03134 289.03134 23728.076 23728.076 -120.52913 -120.52913 Loop time of 123.47 on 1 procs for 1000 steps with 2000 atoms Performance: 0.700 ns/day, 34.297 hours/ns, 8.099 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.2 | 123.2 | 123.2 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046571 | 0.046571 | 0.046571 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.21401 | 0.21401 | 0.21401 | 0.0 | 0.17 Other | | 0.01134 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224332.0 ave 224332 max 224332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224332 Ave neighs/atom = 112.16600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8425.8525 -8425.8525 -8500.5356 -8500.5356 289.03134 289.03134 23728.076 23728.076 -120.52913 -120.52913 3000 -8427.1775 -8427.1775 -8498.5606 -8498.5606 276.26 276.26 23743.382 23743.382 -1051.199 -1051.199 Loop time of 103.135 on 1 procs for 1000 steps with 2000 atoms Performance: 0.838 ns/day, 28.649 hours/ns, 9.696 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.91 | 102.91 | 102.91 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065741 | 0.065741 | 0.065741 | 0.0 | 0.06 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.14543 | 0.14543 | 0.14543 | 0.0 | 0.14 Other | | 0.01102 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224244.0 ave 224244 max 224244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224244 Ave neighs/atom = 112.12200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8427.1775 -8427.1775 -8498.5606 -8498.5606 276.26 276.26 23743.382 23743.382 -1051.199 -1051.199 4000 -8424.5266 -8424.5266 -8502.2909 -8502.2909 300.95584 300.95584 23763.818 23763.818 -2761.0456 -2761.0456 Loop time of 102.86 on 1 procs for 1000 steps with 2000 atoms Performance: 0.840 ns/day, 28.572 hours/ns, 9.722 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.66 | 102.66 | 102.66 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066184 | 0.066184 | 0.066184 | 0.0 | 0.06 Output | 4.36e-05 | 4.36e-05 | 4.36e-05 | 0.0 | 0.00 Modify | 0.091335 | 0.091335 | 0.091335 | 0.0 | 0.09 Other | | 0.04175 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224298.0 ave 224298 max 224298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224298 Ave neighs/atom = 112.14900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8424.5266 -8424.5266 -8502.2909 -8502.2909 300.95584 300.95584 23763.818 23763.818 -2761.0456 -2761.0456 5000 -8427.4864 -8427.4864 -8501.279 -8501.279 285.58502 285.58502 23756.252 23756.252 -2259.4997 -2259.4997 Loop time of 99.7319 on 1 procs for 1000 steps with 2000 atoms Performance: 0.866 ns/day, 27.703 hours/ns, 10.027 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.563 | 99.563 | 99.563 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025833 | 0.025833 | 0.025833 | 0.0 | 0.03 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.11211 | 0.11211 | 0.11211 | 0.0 | 0.11 Other | | 0.03108 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224226.0 ave 224226 max 224226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224226 Ave neighs/atom = 112.11300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.426182529722, Press = -146.954709032266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8427.4864 -8427.4864 -8501.279 -8501.279 285.58502 285.58502 23756.252 23756.252 -2259.4997 -2259.4997 6000 -8425.3913 -8425.3913 -8501.9007 -8501.9007 296.09904 296.09904 23742.056 23742.056 -1314.086 -1314.086 Loop time of 102.515 on 1 procs for 1000 steps with 2000 atoms Performance: 0.843 ns/day, 28.477 hours/ns, 9.755 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.37 | 102.37 | 102.37 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025942 | 0.025942 | 0.025942 | 0.0 | 0.03 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.10827 | 0.10827 | 0.10827 | 0.0 | 0.11 Other | | 0.01089 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224190.0 ave 224190 max 224190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224190 Ave neighs/atom = 112.09500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.843088063279, Press = -16.5208936278202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8425.3913 -8425.3913 -8501.9007 -8501.9007 296.09904 296.09904 23742.056 23742.056 -1314.086 -1314.086 7000 -8427.8706 -8427.8706 -8501.4459 -8501.4459 284.74384 284.74384 23718.895 23718.895 275.16482 275.16482 Loop time of 101.01 on 1 procs for 1000 steps with 2000 atoms Performance: 0.855 ns/day, 28.058 hours/ns, 9.900 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.83 | 100.83 | 100.83 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04052 | 0.04052 | 0.04052 | 0.0 | 0.04 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.13027 | 0.13027 | 0.13027 | 0.0 | 0.13 Other | | 0.0109 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224224.0 ave 224224 max 224224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224224 Ave neighs/atom = 112.11200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.413696158633, Press = -12.5014102714667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8427.8706 -8427.8706 -8501.4459 -8501.4459 284.74384 284.74384 23718.895 23718.895 275.16482 275.16482 8000 -8424.9791 -8424.9791 -8501.5831 -8501.5831 296.4654 296.4654 23707.774 23707.774 1292.6053 1292.6053 Loop time of 100.224 on 1 procs for 1000 steps with 2000 atoms Performance: 0.862 ns/day, 27.840 hours/ns, 9.978 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.1 | 100.1 | 100.1 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025888 | 0.025888 | 0.025888 | 0.0 | 0.03 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.088899 | 0.088899 | 0.088899 | 0.0 | 0.09 Other | | 0.01103 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224260.0 ave 224260 max 224260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224260 Ave neighs/atom = 112.13000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.764488608558, Press = -11.4376994988909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8424.9791 -8424.9791 -8501.5831 -8501.5831 296.4654 296.4654 23707.774 23707.774 1292.6053 1292.6053 9000 -8428.5065 -8428.5065 -8504.6104 -8504.6104 294.53 294.53 23663.669 23663.669 3879.4349 3879.4349 Loop time of 97.2983 on 1 procs for 1000 steps with 2000 atoms Performance: 0.888 ns/day, 27.027 hours/ns, 10.278 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.092 | 97.092 | 97.092 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029077 | 0.029077 | 0.029077 | 0.0 | 0.03 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.14601 | 0.14601 | 0.14601 | 0.0 | 0.15 Other | | 0.03083 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224246.0 ave 224246 max 224246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224246 Ave neighs/atom = 112.12300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.725702128193, Press = -4.66428388371402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8428.5065 -8428.5065 -8504.6104 -8504.6104 294.53 294.53 23663.669 23663.669 3879.4349 3879.4349 10000 -8423.7346 -8423.7346 -8500.1282 -8500.1282 295.65116 295.65116 23693.952 23693.952 2454.9066 2454.9066 Loop time of 97.3787 on 1 procs for 1000 steps with 2000 atoms Performance: 0.887 ns/day, 27.050 hours/ns, 10.269 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.254 | 97.254 | 97.254 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025936 | 0.025936 | 0.025936 | 0.0 | 0.03 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.087947 | 0.087947 | 0.087947 | 0.0 | 0.09 Other | | 0.01084 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224268.0 ave 224268 max 224268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224268 Ave neighs/atom = 112.13400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.72740562142, Press = 8.09372262107664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8423.7346 -8423.7346 -8500.1282 -8500.1282 295.65116 295.65116 23693.952 23693.952 2454.9066 2454.9066 11000 -8423.665 -8423.665 -8502.0887 -8502.0887 303.50768 303.50768 23712.32 23712.32 1003.1236 1003.1236 Loop time of 101.872 on 1 procs for 1000 steps with 2000 atoms Performance: 0.848 ns/day, 28.298 hours/ns, 9.816 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.68 | 101.68 | 101.68 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027499 | 0.027499 | 0.027499 | 0.0 | 0.03 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.12977 | 0.12977 | 0.12977 | 0.0 | 0.13 Other | | 0.03102 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224296.0 ave 224296 max 224296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224296 Ave neighs/atom = 112.14800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.878664767869, Press = 6.53681181234398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8423.665 -8423.665 -8502.0887 -8502.0887 303.50768 303.50768 23712.32 23712.32 1003.1236 1003.1236 12000 -8428.7874 -8428.7874 -8503.0383 -8503.0383 287.35878 287.35878 23725.49 23725.49 -414.56429 -414.56429 Loop time of 102.855 on 1 procs for 1000 steps with 2000 atoms Performance: 0.840 ns/day, 28.571 hours/ns, 9.722 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.67 | 102.67 | 102.67 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045873 | 0.045873 | 0.045873 | 0.0 | 0.04 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.13342 | 0.13342 | 0.13342 | 0.0 | 0.13 Other | | 0.01085 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224254.0 ave 224254 max 224254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224254 Ave neighs/atom = 112.12700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.734193230742, Press = 9.48700288706267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8428.7874 -8428.7874 -8503.0383 -8503.0383 287.35878 287.35878 23725.49 23725.49 -414.56429 -414.56429 13000 -8425.0462 -8425.0462 -8501.8751 -8501.8751 297.33592 297.33592 23734.046 23734.046 -569.26525 -569.26525 Loop time of 96.7356 on 1 procs for 1000 steps with 2000 atoms Performance: 0.893 ns/day, 26.871 hours/ns, 10.337 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.571 | 96.571 | 96.571 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02561 | 0.02561 | 0.02561 | 0.0 | 0.03 Output | 2.34e-05 | 2.34e-05 | 2.34e-05 | 0.0 | 0.00 Modify | 0.12839 | 0.12839 | 0.12839 | 0.0 | 0.13 Other | | 0.01075 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224248.0 ave 224248 max 224248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224248 Ave neighs/atom = 112.12400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.77348538714, Press = 7.7668033880207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8425.0462 -8425.0462 -8501.8751 -8501.8751 297.33592 297.33592 23734.046 23734.046 -569.26525 -569.26525 14000 -8425.9515 -8425.9515 -8499.3751 -8499.3751 284.15694 284.15694 23753.555 23753.555 -1610.8476 -1610.8476 Loop time of 99.6459 on 1 procs for 1000 steps with 2000 atoms Performance: 0.867 ns/day, 27.679 hours/ns, 10.036 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.429 | 99.429 | 99.429 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025801 | 0.025801 | 0.025801 | 0.0 | 0.03 Output | 2.4e-05 | 2.4e-05 | 2.4e-05 | 0.0 | 0.00 Modify | 0.18014 | 0.18014 | 0.18014 | 0.0 | 0.18 Other | | 0.01092 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224282.0 ave 224282 max 224282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224282 Ave neighs/atom = 112.14100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.832736262614, Press = 5.93385794115999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8425.9515 -8425.9515 -8499.3751 -8499.3751 284.15694 284.15694 23753.555 23753.555 -1610.8476 -1610.8476 15000 -8425.6288 -8425.6288 -8500.0053 -8500.0053 287.84485 287.84485 23785.028 23785.028 -3927.1538 -3927.1538 Loop time of 95.977 on 1 procs for 1000 steps with 2000 atoms Performance: 0.900 ns/day, 26.660 hours/ns, 10.419 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.791 | 95.791 | 95.791 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025963 | 0.025963 | 0.025963 | 0.0 | 0.03 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.1489 | 0.1489 | 0.1489 | 0.0 | 0.16 Other | | 0.01104 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224238.0 ave 224238 max 224238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224238 Ave neighs/atom = 112.11900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.5359466728, Press = 2.07780501821689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8425.6288 -8425.6288 -8500.0053 -8500.0053 287.84485 287.84485 23785.028 23785.028 -3927.1538 -3927.1538 16000 -8428.0175 -8428.0175 -8502.3291 -8502.3291 287.59376 287.59376 23761.583 23761.583 -2746.6776 -2746.6776 Loop time of 105.493 on 1 procs for 1000 steps with 2000 atoms Performance: 0.819 ns/day, 29.304 hours/ns, 9.479 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.35 | 105.35 | 105.35 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025681 | 0.025681 | 0.025681 | 0.0 | 0.02 Output | 2.34e-05 | 2.34e-05 | 2.34e-05 | 0.0 | 0.00 Modify | 0.10878 | 0.10878 | 0.10878 | 0.0 | 0.10 Other | | 0.01087 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224142.0 ave 224142 max 224142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224142 Ave neighs/atom = 112.07100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.516822935777, Press = -2.23493095997633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8428.0175 -8428.0175 -8502.3291 -8502.3291 287.59376 287.59376 23761.583 23761.583 -2746.6776 -2746.6776 17000 -8423.475 -8423.475 -8502.0987 -8502.0987 304.28185 304.28185 23737.566 23737.566 -874.50597 -874.50597 Loop time of 100.535 on 1 procs for 1000 steps with 2000 atoms Performance: 0.859 ns/day, 27.926 hours/ns, 9.947 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.33 | 100.33 | 100.33 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045831 | 0.045831 | 0.045831 | 0.0 | 0.05 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.14834 | 0.14834 | 0.14834 | 0.0 | 0.15 Other | | 0.01095 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224210.0 ave 224210 max 224210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224210 Ave neighs/atom = 112.10500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.640227641541, Press = 0.169954832306907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8423.475 -8423.475 -8502.0987 -8502.0987 304.28185 304.28185 23737.566 23737.566 -874.50597 -874.50597 18000 -8427.6972 -8427.6972 -8502.8504 -8502.8504 290.85072 290.85072 23722.243 23722.243 22.192954 22.192954 Loop time of 104.888 on 1 procs for 1000 steps with 2000 atoms Performance: 0.824 ns/day, 29.136 hours/ns, 9.534 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.75 | 104.75 | 104.75 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035829 | 0.035829 | 0.035829 | 0.0 | 0.03 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.089075 | 0.089075 | 0.089075 | 0.0 | 0.08 Other | | 0.01084 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224230.0 ave 224230 max 224230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224230 Ave neighs/atom = 112.11500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.68329037205, Press = 0.73376303259918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8427.6972 -8427.6972 -8502.8504 -8502.8504 290.85072 290.85072 23722.243 23722.243 22.192954 22.192954 19000 -8424.1239 -8424.1239 -8500.6871 -8500.6871 296.30728 296.30728 23715.424 23715.424 793.36185 793.36185 Loop time of 97.2449 on 1 procs for 1000 steps with 2000 atoms Performance: 0.888 ns/day, 27.012 hours/ns, 10.283 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.06 | 97.06 | 97.06 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045774 | 0.045774 | 0.045774 | 0.0 | 0.05 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.10834 | 0.10834 | 0.10834 | 0.0 | 0.11 Other | | 0.03091 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224218.0 ave 224218 max 224218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224218 Ave neighs/atom = 112.10900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.657549648289, Press = 1.19551021879327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8424.1239 -8424.1239 -8500.6871 -8500.6871 296.30728 296.30728 23715.424 23715.424 793.36185 793.36185 20000 -8428.9515 -8428.9515 -8503.5827 -8503.5827 288.83042 288.83042 23684.266 23684.266 2519.8069 2519.8069 Loop time of 88.183 on 1 procs for 1000 steps with 2000 atoms Performance: 0.980 ns/day, 24.495 hours/ns, 11.340 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.056 | 88.056 | 88.056 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028061 | 0.028061 | 0.028061 | 0.0 | 0.03 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.087854 | 0.087854 | 0.087854 | 0.0 | 0.10 Other | | 0.01075 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224256.0 ave 224256 max 224256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224256 Ave neighs/atom = 112.12800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.604754454491, Press = 4.02887708076421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8428.9515 -8428.9515 -8503.5827 -8503.5827 288.83042 288.83042 23684.266 23684.266 2519.8069 2519.8069 21000 -8425.1295 -8425.1295 -8501.9381 -8501.9381 297.25721 297.25721 23699.345 23699.345 1980.1516 1980.1516 Loop time of 84.7418 on 1 procs for 1000 steps with 2000 atoms Performance: 1.020 ns/day, 23.539 hours/ns, 11.801 timesteps/s 90.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.592 | 84.592 | 84.592 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026265 | 0.026265 | 0.026265 | 0.0 | 0.03 Output | 5.5e-05 | 5.5e-05 | 5.5e-05 | 0.0 | 0.00 Modify | 0.10835 | 0.10835 | 0.10835 | 0.0 | 0.13 Other | | 0.01508 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224272.0 ave 224272 max 224272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224272 Ave neighs/atom = 112.13600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.536628198971, Press = 6.14537479710168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8425.1295 -8425.1295 -8501.9381 -8501.9381 297.25721 297.25721 23699.345 23699.345 1980.1516 1980.1516 22000 -8431.0271 -8431.0271 -8506.6369 -8506.6369 292.61762 292.61762 23720.5 23720.5 -493.78987 -493.78987 Loop time of 82.7305 on 1 procs for 1000 steps with 2000 atoms Performance: 1.044 ns/day, 22.981 hours/ns, 12.087 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.604 | 82.604 | 82.604 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026072 | 0.026072 | 0.026072 | 0.0 | 0.03 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.088639 | 0.088639 | 0.088639 | 0.0 | 0.11 Other | | 0.01202 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224214.0 ave 224214 max 224214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224214 Ave neighs/atom = 112.10700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.453889050342, Press = 5.04558267762111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8431.0271 -8431.0271 -8506.6369 -8506.6369 292.61762 292.61762 23720.5 23720.5 -493.78987 -493.78987 23000 -8425.7338 -8425.7338 -8499.8859 -8499.8859 286.97623 286.97623 23743.677 23743.677 -967.41085 -967.41085 Loop time of 103.623 on 1 procs for 1000 steps with 2000 atoms Performance: 0.834 ns/day, 28.784 hours/ns, 9.650 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.4 | 103.4 | 103.4 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045816 | 0.045816 | 0.045816 | 0.0 | 0.04 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.1487 | 0.1487 | 0.1487 | 0.0 | 0.14 Other | | 0.0309 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224198.0 ave 224198 max 224198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224198 Ave neighs/atom = 112.09900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.368778827611, Press = 2.98379913696456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8425.7338 -8425.7338 -8499.8859 -8499.8859 286.97623 286.97623 23743.677 23743.677 -967.41085 -967.41085 24000 -8428.1555 -8428.1555 -8502.0908 -8502.0908 286.13717 286.13717 23737.051 23737.051 -994.54001 -994.54001 Loop time of 117.427 on 1 procs for 1000 steps with 2000 atoms Performance: 0.736 ns/day, 32.619 hours/ns, 8.516 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.2 | 117.2 | 117.2 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045732 | 0.045732 | 0.045732 | 0.0 | 0.04 Output | 0.020083 | 0.020083 | 0.020083 | 0.0 | 0.02 Modify | 0.14871 | 0.14871 | 0.14871 | 0.0 | 0.13 Other | | 0.01084 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224220.0 ave 224220 max 224220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224220 Ave neighs/atom = 112.11000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.389441300844, Press = 1.5728958894377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8428.1555 -8428.1555 -8502.0908 -8502.0908 286.13717 286.13717 23737.051 23737.051 -994.54001 -994.54001 25000 -8425.919 -8425.919 -8501.8113 -8501.8113 293.71125 293.71125 23735.116 23735.116 -677.63027 -677.63027 Loop time of 109.239 on 1 procs for 1000 steps with 2000 atoms Performance: 0.791 ns/day, 30.344 hours/ns, 9.154 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.03 | 109.03 | 109.03 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045748 | 0.045748 | 0.045748 | 0.0 | 0.04 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.14838 | 0.14838 | 0.14838 | 0.0 | 0.14 Other | | 0.01083 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224224.0 ave 224224 max 224224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224224 Ave neighs/atom = 112.11200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.422981236872, Press = 1.32258535485012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8425.919 -8425.919 -8501.8113 -8501.8113 293.71125 293.71125 23735.116 23735.116 -677.63027 -677.63027 26000 -8428.9663 -8428.9663 -8504.7329 -8504.7329 293.22473 293.22473 23722.79 23722.79 -221.87687 -221.87687 Loop time of 113.131 on 1 procs for 1000 steps with 2000 atoms Performance: 0.764 ns/day, 31.425 hours/ns, 8.839 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.94 | 112.94 | 112.94 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025791 | 0.025791 | 0.025791 | 0.0 | 0.02 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.15352 | 0.15352 | 0.15352 | 0.0 | 0.14 Other | | 0.01096 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224208.0 ave 224208 max 224208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224208 Ave neighs/atom = 112.10400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.34850107116, Press = 1.13002205744646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8428.9663 -8428.9663 -8504.7329 -8504.7329 293.22473 293.22473 23722.79 23722.79 -221.87687 -221.87687 27000 -8424.3312 -8424.3312 -8501.6753 -8501.6753 299.32985 299.32985 23733.266 23733.266 -347.14986 -347.14986 Loop time of 108.299 on 1 procs for 1000 steps with 2000 atoms Performance: 0.798 ns/day, 30.083 hours/ns, 9.234 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.09 | 108.09 | 108.09 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045704 | 0.045704 | 0.045704 | 0.0 | 0.04 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.14787 | 0.14787 | 0.14787 | 0.0 | 0.14 Other | | 0.01096 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224204.0 ave 224204 max 224204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224204 Ave neighs/atom = 112.10200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.33762375153, Press = 2.1175603726263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8424.3312 -8424.3312 -8501.6753 -8501.6753 299.32985 299.32985 23733.266 23733.266 -347.14986 -347.14986 28000 -8425.9457 -8425.9457 -8502.2959 -8502.2959 295.48325 295.48325 23737.967 23737.967 -969.91015 -969.91015 Loop time of 119.137 on 1 procs for 1000 steps with 2000 atoms Performance: 0.725 ns/day, 33.094 hours/ns, 8.394 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.91 | 118.91 | 118.91 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025909 | 0.025909 | 0.025909 | 0.0 | 0.02 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.14872 | 0.14872 | 0.14872 | 0.0 | 0.12 Other | | 0.05115 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224230.0 ave 224230 max 224230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224230 Ave neighs/atom = 112.11500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.475144934398, Press = 1.08969351034228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8425.9457 -8425.9457 -8502.2959 -8502.2959 295.48325 295.48325 23737.967 23737.967 -969.91015 -969.91015 29000 -8425.8046 -8425.8046 -8501.4259 -8501.4259 292.66221 292.66221 23753.206 23753.206 -1772.2766 -1772.2766 Loop time of 110.15 on 1 procs for 1000 steps with 2000 atoms Performance: 0.784 ns/day, 30.597 hours/ns, 9.079 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110 | 110 | 110 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0262 | 0.0262 | 0.0262 | 0.0 | 0.02 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.10911 | 0.10911 | 0.10911 | 0.0 | 0.10 Other | | 0.01095 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224220.0 ave 224220 max 224220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224220 Ave neighs/atom = 112.11000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.469004487172, Press = 0.163431081435924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8425.8046 -8425.8046 -8501.4259 -8501.4259 292.66221 292.66221 23753.206 23753.206 -1772.2766 -1772.2766 30000 -8424.1442 -8424.1442 -8500.6899 -8500.6899 296.2395 296.2395 23757.298 23757.298 -1982.4246 -1982.4246 Loop time of 113.409 on 1 procs for 1000 steps with 2000 atoms Performance: 0.762 ns/day, 31.502 hours/ns, 8.818 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.26 | 113.26 | 113.26 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026579 | 0.026579 | 0.026579 | 0.0 | 0.02 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.10862 | 0.10862 | 0.10862 | 0.0 | 0.10 Other | | 0.01091 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224216.0 ave 224216 max 224216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224216 Ave neighs/atom = 112.10800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.510886430208, Press = -1.89418056715355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8424.1442 -8424.1442 -8500.6899 -8500.6899 296.2395 296.2395 23757.298 23757.298 -1982.4246 -1982.4246 31000 -8424.7813 -8424.7813 -8501.4734 -8501.4734 296.80624 296.80624 23737.091 23737.091 -786.40933 -786.40933 Loop time of 106.943 on 1 procs for 1000 steps with 2000 atoms Performance: 0.808 ns/day, 29.706 hours/ns, 9.351 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.8 | 106.8 | 106.8 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025662 | 0.025662 | 0.025662 | 0.0 | 0.02 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.10825 | 0.10825 | 0.10825 | 0.0 | 0.10 Other | | 0.01093 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224212.0 ave 224212 max 224212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224212 Ave neighs/atom = 112.10600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.49573112295, Press = -2.95038083018442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8424.7813 -8424.7813 -8501.4734 -8501.4734 296.80624 296.80624 23737.091 23737.091 -786.40933 -786.40933 32000 -8427.016 -8427.016 -8499.9084 -8499.9084 282.10107 282.10107 23720.129 23720.129 611.98332 611.98332 Loop time of 106.867 on 1 procs for 1000 steps with 2000 atoms Performance: 0.808 ns/day, 29.685 hours/ns, 9.357 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.72 | 106.72 | 106.72 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028376 | 0.028376 | 0.028376 | 0.0 | 0.03 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.10892 | 0.10892 | 0.10892 | 0.0 | 0.10 Other | | 0.01102 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224266.0 ave 224266 max 224266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224266 Ave neighs/atom = 112.13300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.591321242049, Press = -0.299643476620254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8427.016 -8427.016 -8499.9084 -8499.9084 282.10107 282.10107 23720.129 23720.129 611.98332 611.98332 33000 -8427.3265 -8427.3265 -8502.9982 -8502.9982 292.85731 292.85731 23719.357 23719.357 308.7462 308.7462 Loop time of 100.748 on 1 procs for 1000 steps with 2000 atoms Performance: 0.858 ns/day, 27.985 hours/ns, 9.926 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.58 | 100.58 | 100.58 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045772 | 0.045772 | 0.045772 | 0.0 | 0.05 Output | 2.66e-05 | 2.66e-05 | 2.66e-05 | 0.0 | 0.00 Modify | 0.1087 | 0.1087 | 0.1087 | 0.0 | 0.11 Other | | 0.01124 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224230.0 ave 224230 max 224230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224230 Ave neighs/atom = 112.11500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.653921205099, Press = 0.479623717741377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8427.3265 -8427.3265 -8502.9982 -8502.9982 292.85731 292.85731 23719.357 23719.357 308.7462 308.7462 34000 -8425.1728 -8425.1728 -8503.2119 -8503.2119 302.01933 302.01933 23714.707 23714.707 609.51624 609.51624 Loop time of 97.6506 on 1 procs for 1000 steps with 2000 atoms Performance: 0.885 ns/day, 27.125 hours/ns, 10.241 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.503 | 97.503 | 97.503 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025853 | 0.025853 | 0.025853 | 0.0 | 0.03 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.11075 | 0.11075 | 0.11075 | 0.0 | 0.11 Other | | 0.01092 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224202.0 ave 224202 max 224202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224202 Ave neighs/atom = 112.10100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.694861573371, Press = 1.2134601181603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8425.1728 -8425.1728 -8503.2119 -8503.2119 302.01933 302.01933 23714.707 23714.707 609.51624 609.51624 35000 -8425.2118 -8425.2118 -8499.7432 -8499.7432 288.44427 288.44427 23724.51 23724.51 473.28574 473.28574 Loop time of 99.344 on 1 procs for 1000 steps with 2000 atoms Performance: 0.870 ns/day, 27.596 hours/ns, 10.066 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.199 | 99.199 | 99.199 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045702 | 0.045702 | 0.045702 | 0.0 | 0.05 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.088171 | 0.088171 | 0.088171 | 0.0 | 0.09 Other | | 0.01089 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224206.0 ave 224206 max 224206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224206 Ave neighs/atom = 112.10300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.706705529659, Press = 2.05474919712519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8425.2118 -8425.2118 -8499.7432 -8499.7432 288.44427 288.44427 23724.51 23724.51 473.28574 473.28574 36000 -8426.0865 -8426.0865 -8501.4468 -8501.4468 291.65212 291.65212 23744.606 23744.606 -1362.8538 -1362.8538 Loop time of 96.9761 on 1 procs for 1000 steps with 2000 atoms Performance: 0.891 ns/day, 26.938 hours/ns, 10.312 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.829 | 96.829 | 96.829 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026167 | 0.026167 | 0.026167 | 0.0 | 0.03 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.10997 | 0.10997 | 0.10997 | 0.0 | 0.11 Other | | 0.01114 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224230.0 ave 224230 max 224230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224230 Ave neighs/atom = 112.11500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.727534934096, Press = 2.8495358353953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8426.0865 -8426.0865 -8501.4468 -8501.4468 291.65212 291.65212 23744.606 23744.606 -1362.8538 -1362.8538 37000 -8423.161 -8423.161 -8500.3102 -8500.3102 298.57537 298.57537 23775.055 23775.055 -3086.6491 -3086.6491 Loop time of 103.027 on 1 procs for 1000 steps with 2000 atoms Performance: 0.839 ns/day, 28.619 hours/ns, 9.706 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.9 | 102.9 | 102.9 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025777 | 0.025777 | 0.025777 | 0.0 | 0.03 Output | 2.33e-05 | 2.33e-05 | 2.33e-05 | 0.0 | 0.00 Modify | 0.088576 | 0.088576 | 0.088576 | 0.0 | 0.09 Other | | 0.01095 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224210.0 ave 224210 max 224210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224210 Ave neighs/atom = 112.10500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.741450073954, Press = 1.06323196604806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8423.161 -8423.161 -8500.3102 -8500.3102 298.57537 298.57537 23775.055 23775.055 -3086.6491 -3086.6491 38000 -8427.8645 -8427.8645 -8500.9883 -8500.9883 282.99678 282.99678 23758.345 23758.345 -2345.3168 -2345.3168 Loop time of 101.161 on 1 procs for 1000 steps with 2000 atoms Performance: 0.854 ns/day, 28.100 hours/ns, 9.885 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101 | 101 | 101 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025548 | 0.025548 | 0.025548 | 0.0 | 0.03 Output | 2.67e-05 | 2.67e-05 | 2.67e-05 | 0.0 | 0.00 Modify | 0.12851 | 0.12851 | 0.12851 | 0.0 | 0.13 Other | | 0.01089 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224226.0 ave 224226 max 224226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224226 Ave neighs/atom = 112.11300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.738839367973, Press = -0.0699684426335234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8427.8645 -8427.8645 -8500.9883 -8500.9883 282.99678 282.99678 23758.345 23758.345 -2345.3168 -2345.3168 39000 -8424.1021 -8424.1021 -8499.7207 -8499.7207 292.65166 292.65166 23750.549 23750.549 -1366.0968 -1366.0968 Loop time of 99.7379 on 1 procs for 1000 steps with 2000 atoms Performance: 0.866 ns/day, 27.705 hours/ns, 10.026 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.597 | 99.597 | 99.597 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040599 | 0.040599 | 0.040599 | 0.0 | 0.04 Output | 2.38e-05 | 2.38e-05 | 2.38e-05 | 0.0 | 0.00 Modify | 0.08871 | 0.08871 | 0.08871 | 0.0 | 0.09 Other | | 0.01112 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224236.0 ave 224236 max 224236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224236 Ave neighs/atom = 112.11800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.76093119619, Press = -0.688192059633302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8424.1021 -8424.1021 -8499.7207 -8499.7207 292.65166 292.65166 23750.549 23750.549 -1366.0968 -1366.0968 40000 -8426.677 -8426.677 -8500.6796 -8500.6796 286.39775 286.39775 23724.388 23724.388 128.43556 128.43556 Loop time of 101.204 on 1 procs for 1000 steps with 2000 atoms Performance: 0.854 ns/day, 28.112 hours/ns, 9.881 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.05 | 101.05 | 101.05 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026264 | 0.026264 | 0.026264 | 0.0 | 0.03 Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00 Modify | 0.095007 | 0.095007 | 0.095007 | 0.0 | 0.09 Other | | 0.03483 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224226.0 ave 224226 max 224226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224226 Ave neighs/atom = 112.11300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.753939915173, Press = -0.416512419039838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8426.677 -8426.677 -8500.6796 -8500.6796 286.39775 286.39775 23724.388 23724.388 128.43556 128.43556 41000 -8422.9418 -8422.9418 -8501.7923 -8501.7923 305.15964 305.15964 23722.913 23722.913 361.68614 361.68614 Loop time of 103.022 on 1 procs for 1000 steps with 2000 atoms Performance: 0.839 ns/day, 28.617 hours/ns, 9.707 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.84 | 102.84 | 102.84 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045835 | 0.045835 | 0.045835 | 0.0 | 0.04 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.12408 | 0.12408 | 0.12408 | 0.0 | 0.12 Other | | 0.011 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224276.0 ave 224276 max 224276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224276 Ave neighs/atom = 112.13800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.801707245901, Press = -0.0164562580854929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8422.9418 -8422.9418 -8501.7923 -8501.7923 305.15964 305.15964 23722.913 23722.913 361.68614 361.68614 42000 -8426.4346 -8426.4346 -8500.8878 -8500.8878 288.14173 288.14173 23714.763 23714.763 933.32652 933.32652 Loop time of 98.887 on 1 procs for 1000 steps with 2000 atoms Performance: 0.874 ns/day, 27.469 hours/ns, 10.113 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.741 | 98.741 | 98.741 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02615 | 0.02615 | 0.02615 | 0.0 | 0.03 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.088293 | 0.088293 | 0.088293 | 0.0 | 0.09 Other | | 0.03112 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224214.0 ave 224214 max 224214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224214 Ave neighs/atom = 112.10700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.839179748508, Press = 0.528469872611721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8426.4346 -8426.4346 -8500.8878 -8500.8878 288.14173 288.14173 23714.763 23714.763 933.32652 933.32652 43000 -8425.1256 -8425.1256 -8501.4591 -8501.4591 295.41887 295.41887 23722.76 23722.76 289.75038 289.75038 Loop time of 99.8257 on 1 procs for 1000 steps with 2000 atoms Performance: 0.866 ns/day, 27.729 hours/ns, 10.017 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.623 | 99.623 | 99.623 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046074 | 0.046074 | 0.046074 | 0.0 | 0.05 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.14609 | 0.14609 | 0.14609 | 0.0 | 0.15 Other | | 0.011 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224288.0 ave 224288 max 224288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224288 Ave neighs/atom = 112.14400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.925043890629, Press = 0.424241459846632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8425.1256 -8425.1256 -8501.4591 -8501.4591 295.41887 295.41887 23722.76 23722.76 289.75038 289.75038 44000 -8422.975 -8422.975 -8499.7761 -8499.7761 297.22805 297.22805 23726.179 23726.179 388.6442 388.6442 Loop time of 100.85 on 1 procs for 1000 steps with 2000 atoms Performance: 0.857 ns/day, 28.014 hours/ns, 9.916 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.64 | 100.64 | 100.64 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045713 | 0.045713 | 0.045713 | 0.0 | 0.05 Output | 5.3e-05 | 5.3e-05 | 5.3e-05 | 0.0 | 0.00 Modify | 0.15131 | 0.15131 | 0.15131 | 0.0 | 0.15 Other | | 0.01101 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224248.0 ave 224248 max 224248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224248 Ave neighs/atom = 112.12400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.943712412109, Press = 0.3609426483871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8422.975 -8422.975 -8499.7761 -8499.7761 297.22805 297.22805 23726.179 23726.179 388.6442 388.6442 45000 -8427.024 -8427.024 -8502.6375 -8502.6375 292.63188 292.63188 23716.337 23716.337 451.48315 451.48315 Loop time of 98.6269 on 1 procs for 1000 steps with 2000 atoms Performance: 0.876 ns/day, 27.396 hours/ns, 10.139 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.457 | 98.457 | 98.457 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025761 | 0.025761 | 0.025761 | 0.0 | 0.03 Output | 2.61e-05 | 2.61e-05 | 2.61e-05 | 0.0 | 0.00 Modify | 0.13263 | 0.13263 | 0.13263 | 0.0 | 0.13 Other | | 0.01104 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224272.0 ave 224272 max 224272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224272 Ave neighs/atom = 112.13600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.984719501257, Press = 0.225756409510665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8427.024 -8427.024 -8502.6375 -8502.6375 292.63188 292.63188 23716.337 23716.337 451.48315 451.48315 46000 -8423.5018 -8423.5018 -8500.9548 -8500.9548 299.751 299.751 23715.008 23715.008 972.30693 972.30693 Loop time of 96.1112 on 1 procs for 1000 steps with 2000 atoms Performance: 0.899 ns/day, 26.698 hours/ns, 10.405 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.978 | 95.978 | 95.978 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025861 | 0.025861 | 0.025861 | 0.0 | 0.03 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.09582 | 0.09582 | 0.09582 | 0.0 | 0.10 Other | | 0.01134 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224194.0 ave 224194 max 224194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224194 Ave neighs/atom = 112.09700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.033854322221, Press = 0.393004988144533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8423.5018 -8423.5018 -8500.9548 -8500.9548 299.751 299.751 23715.008 23715.008 972.30693 972.30693 47000 -8426.4659 -8426.4659 -8502.3431 -8502.3431 293.6526 293.6526 23700.938 23700.938 1695.0525 1695.0525 Loop time of 92.2607 on 1 procs for 1000 steps with 2000 atoms Performance: 0.936 ns/day, 25.628 hours/ns, 10.839 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.132 | 92.132 | 92.132 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026047 | 0.026047 | 0.026047 | 0.0 | 0.03 Output | 4.27e-05 | 4.27e-05 | 4.27e-05 | 0.0 | 0.00 Modify | 0.091887 | 0.091887 | 0.091887 | 0.0 | 0.10 Other | | 0.01098 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224272.0 ave 224272 max 224272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224272 Ave neighs/atom = 112.13600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.037220648795, Press = 1.13997799282027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8426.4659 -8426.4659 -8502.3431 -8502.3431 293.6526 293.6526 23700.938 23700.938 1695.0525 1695.0525 48000 -8427.0824 -8427.0824 -8500.2487 -8500.2487 283.16085 283.16085 23706.892 23706.892 1611.8429 1611.8429 Loop time of 93.2907 on 1 procs for 1000 steps with 2000 atoms Performance: 0.926 ns/day, 25.914 hours/ns, 10.719 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.143 | 93.143 | 93.143 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028253 | 0.028253 | 0.028253 | 0.0 | 0.03 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.10828 | 0.10828 | 0.10828 | 0.0 | 0.12 Other | | 0.01086 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224232.0 ave 224232 max 224232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224232 Ave neighs/atom = 112.11600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.05133371062, Press = 2.06415479924232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8427.0824 -8427.0824 -8500.2487 -8500.2487 283.16085 283.16085 23706.892 23706.892 1611.8429 1611.8429 49000 -8421.1139 -8421.1139 -8498.7646 -8498.7646 300.51624 300.51624 23747.766 23747.766 -836.0894 -836.0894 Loop time of 91.3601 on 1 procs for 1000 steps with 2000 atoms Performance: 0.946 ns/day, 25.378 hours/ns, 10.946 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.202 | 91.202 | 91.202 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04022 | 0.04022 | 0.04022 | 0.0 | 0.04 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.1074 | 0.1074 | 0.1074 | 0.0 | 0.12 Other | | 0.01096 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224280.0 ave 224280 max 224280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224280 Ave neighs/atom = 112.14000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.077628213038, Press = 1.79026484163217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8421.1139 -8421.1139 -8498.7646 -8498.7646 300.51624 300.51624 23747.766 23747.766 -836.0894 -836.0894 50000 -8426.3243 -8426.3243 -8502.7339 -8502.7339 295.71323 295.71323 23747.991 23747.991 -1778.5081 -1778.5081 Loop time of 96.1077 on 1 procs for 1000 steps with 2000 atoms Performance: 0.899 ns/day, 26.697 hours/ns, 10.405 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.956 | 95.956 | 95.956 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032324 | 0.032324 | 0.032324 | 0.0 | 0.03 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.10854 | 0.10854 | 0.10854 | 0.0 | 0.11 Other | | 0.01096 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224212.0 ave 224212 max 224212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224212 Ave neighs/atom = 112.10600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.12981341375, Press = 0.422166846091916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8426.3243 -8426.3243 -8502.7339 -8502.7339 295.71323 295.71323 23747.991 23747.991 -1778.5081 -1778.5081 51000 -8419.3668 -8419.3668 -8497.4242 -8497.4242 302.09023 302.09023 23744.343 23744.343 -459.17593 -459.17593 Loop time of 93.5133 on 1 procs for 1000 steps with 2000 atoms Performance: 0.924 ns/day, 25.976 hours/ns, 10.694 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.388 | 93.388 | 93.388 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026003 | 0.026003 | 0.026003 | 0.0 | 0.03 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.088579 | 0.088579 | 0.088579 | 0.0 | 0.09 Other | | 0.01094 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224192.0 ave 224192 max 224192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224192 Ave neighs/atom = 112.09600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 23725.868231681 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0