# 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 5.355957195162773*${_u_distance}
variable latticeconst_converted equal 5.355957195162773*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.35595719516277
Lattice spacing in x,y,z = 5.3559572 5.3559572 5.3559572
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (53.559572 53.559572 53.559572)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0 0 0) to (53.559572 53.559572 53.559572)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

kim_interactions Si

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

kim interactions Si
#=== BEGIN kim interactions ==================================
variable kim_update equal 0
variable kim_periodic equal 1
pair_style reaxff NULL mincap 200 safezone 2
pair_coeff * * /tmp/kim-shared-library-parameter-file-directory-XXXXXXCs5HzD/ReaxFF_HOSiCeNaCl.txt Si
WARNING: Van der Waals parameters for element SI indicate inner wall+shielding, but earlier atoms indicate a different van der Waals method. This may cause division-by-zero errors. Keeping van der Waals setting for earlier atoms. (src/REAXFF/reaxff_ffield.cpp:251)
WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:296)
fix reaxqeq all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 153642.474252245    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 153642.474252245/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 153642.474252245/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 153642.474252245/(1*1*${_u_distance})
variable      V0_metal equal 153642.474252245/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 153642.474252245*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 153642.474252245 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1000
timestep ${timestep_converted}
timestep 1

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1000
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*0.986923266716013
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1000

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 100               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 100               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 100               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 100               iso 0 0 1000

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/23.0605480120695
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/23.0605480120695
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/0.986923266716013
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/SM_282799919035_000#item-citation

- pair reaxff command:

@Article{Aktulga12,
 author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
 title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
 journal = {Parallel Computing},
 year =    2012,
 volume =  38,
 pages =   {245--259}
}

- fix qeq/reaxff command:

@Article{Aktulga12,
 author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
 title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
 journal = {Parallel Computing},
 year =    2012,
 volume =  38,
 pages =   {245--259}
}

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 9 9 9
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair reaxff, perpetual
      attributes: half, newton off, ghost
      pair build: half/bin/newtoff/ghost
      stencil: full/ghost/bin/3d
      bin: standard
  (2) fix qeq/reaxff, perpetual, copy from (1)
      attributes: half, newton off
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 609.5 | 609.5 | 609.5 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -831178.14     -36043.295     -838644.73     -36367.077      313.15         313.15         153642.47      153642.47      2221.5116      2250.9466    
      1000  -823043.75     -35690.555     -830754.02     -36024.903      323.36979      323.36979      153362.24      153362.24      763.92031      774.04225    
Loop time of 345.478 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.250 ns/day, 95.966 hours/ns, 2.895 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 263.85     | 263.85     | 263.85     |   0.0 | 76.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071609   | 0.071609   | 0.071609   |   0.0 |  0.02
Output  | 0.0002253  | 0.0002253  | 0.0002253  |   0.0 |  0.00
Modify  | 81.518     | 81.518     | 81.518     |   0.0 | 23.60
Other   |            | 0.03507    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15171 ave       15171 max       15171 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:     1.8731e+06 ave  1.8731e+06 max  1.8731e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1873098
Ave neighs/atom = 234.13725
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 608.6 | 608.6 | 608.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -823043.75     -35690.555     -830754.02     -36024.903      323.36979      323.36979      153362.24      153362.24      763.92031      774.04225    
      2000  -823937.52     -35729.312     -830845.74     -36028.881      289.73199      289.73199      153523.04      153523.04     -547.50062     -554.755      
Loop time of 350.077 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.247 ns/day, 97.244 hours/ns, 2.857 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 267.55     | 267.55     | 267.55     |   0.0 | 76.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073832   | 0.073832   | 0.073832   |   0.0 |  0.02
Output  | 0.00013065 | 0.00013065 | 0.00013065 |   0.0 |  0.00
Modify  | 82.418     | 82.418     | 82.418     |   0.0 | 23.54
Other   |            | 0.03497    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15790 ave       15790 max       15790 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83388e+06 ave 1.83388e+06 max 1.83388e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1833884
Ave neighs/atom = 229.2355
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 608.6 | 608.6 | 608.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -823937.52     -35729.312     -830845.74     -36028.881      289.73199      289.73199      153523.04      153523.04     -547.50062     -554.755      
      3000  -823378.91     -35705.088     -830946.52     -36033.251      317.38699      317.38699      153547.91      153547.91     -347.8313      -352.44006    
Loop time of 350.737 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.246 ns/day, 97.427 hours/ns, 2.851 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 268.16     | 268.16     | 268.16     |   0.0 | 76.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073804   | 0.073804   | 0.073804   |   0.0 |  0.02
Output  | 0.00012399 | 0.00012399 | 0.00012399 |   0.0 |  0.00
Modify  | 82.47      | 82.47      | 82.47      |   0.0 | 23.51
Other   |            | 0.0346     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15829 ave       15829 max       15829 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83288e+06 ave 1.83288e+06 max 1.83288e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1832876
Ave neighs/atom = 229.1095
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 608.6 | 608.6 | 608.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -823378.91     -35705.088     -830946.52     -36033.251      317.38699      317.38699      153547.91      153547.91     -347.8313      -352.44006    
      4000  -823765.92     -35721.871     -831068.65     -36038.547      306.27751      306.27751      153591.67      153591.67     -636.44521     -644.8781     
Loop time of 350.932 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.246 ns/day, 97.481 hours/ns, 2.850 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 268.17     | 268.17     | 268.17     |   0.0 | 76.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073357   | 0.073357   | 0.073357   |   0.0 |  0.02
Output  | 0.00023175 | 0.00023175 | 0.00023175 |   0.0 |  0.00
Modify  | 82.65      | 82.65      | 82.65      |   0.0 | 23.55
Other   |            | 0.03463    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15748 ave       15748 max       15748 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83233e+06 ave 1.83233e+06 max 1.83233e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1832332
Ave neighs/atom = 229.0415
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 608.5 | 608.5 | 608.5 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -823765.92     -35721.871     -831068.65     -36038.547      306.27751      306.27751      153591.67      153591.67     -636.4452      -644.8781     
      5000  -823530.23     -35711.65      -830903.06     -36031.367      309.21791      309.21791      153438.72      153438.72      217.45303      220.33428    
Loop time of 351.343 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.246 ns/day, 97.595 hours/ns, 2.846 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 268.65     | 268.65     | 268.65     |   0.0 | 76.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073569   | 0.073569   | 0.073569   |   0.0 |  0.02
Output  | 9.4468e-05 | 9.4468e-05 | 9.4468e-05 |   0.0 |  0.00
Modify  | 82.589     | 82.589     | 82.589     |   0.0 | 23.51
Other   |            | 0.03471    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15821 ave       15821 max       15821 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83181e+06 ave 1.83181e+06 max 1.83181e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1831812
Ave neighs/atom = 228.9765
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 317.389664885288, Press = 229.21754444642
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 608.6 | 608.6 | 608.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -823530.23     -35711.65      -830903.06     -36031.367      309.21791      309.21791      153438.72      153438.72      217.45303      220.33428    
      6000  -823625.15     -35715.767     -831055.35     -36037.97       311.62366      311.62366      153519.5       153519.5      -63.318901     -64.157877    
Loop time of 351.063 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.246 ns/day, 97.518 hours/ns, 2.848 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 268.32     | 268.32     | 268.32     |   0.0 | 76.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072162   | 0.072162   | 0.072162   |   0.0 |  0.02
Output  | 8.3396e-05 | 8.3396e-05 | 8.3396e-05 |   0.0 |  0.00
Modify  | 82.639     | 82.639     | 82.639     |   0.0 | 23.54
Other   |            | 0.03441    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15816 ave       15816 max       15816 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83367e+06 ave 1.83367e+06 max 1.83367e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1833674
Ave neighs/atom = 229.20925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.829700650706, Press = 5.97641851185296
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 608.5 | 608.5 | 608.5 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -823625.15     -35715.767     -831055.35     -36037.97       311.62366      311.62366      153519.5       153519.5      -63.318901     -64.157876    
      7000  -823665.15     -35717.501     -831073.24     -36038.746      310.69658      310.69658      153283.13      153283.13      1215.9661      1232.0776    
Loop time of 350.937 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.246 ns/day, 97.482 hours/ns, 2.850 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 268.25     | 268.25     | 268.25     |   0.0 | 76.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072381   | 0.072381   | 0.072381   |   0.0 |  0.02
Output  | 8.038e-05  | 8.038e-05  | 8.038e-05  |   0.0 |  0.00
Modify  | 82.584     | 82.584     | 82.584     |   0.0 | 23.53
Other   |            | 0.03451    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15793 ave       15793 max       15793 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83168e+06 ave 1.83168e+06 max 1.83168e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1831680
Ave neighs/atom = 228.96
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.367531076645, Press = 26.9878980004252
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 608.6 | 608.6 | 608.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -823665.15     -35717.501     -831073.24     -36038.746      310.69658      310.69658      153283.13      153283.13      1215.9661      1232.0776    
      8000  -823486.06     -35709.735     -831148.99     -36042.031      321.3845       321.3845       153533.04      153533.04     -32.930274     -33.3666      
Loop time of 351.384 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.246 ns/day, 97.607 hours/ns, 2.846 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 268.83     | 268.83     | 268.83     |   0.0 | 76.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072097   | 0.072097   | 0.072097   |   0.0 |  0.02
Output  | 7.7526e-05 | 7.7526e-05 | 7.7526e-05 |   0.0 |  0.00
Modify  | 82.444     | 82.444     | 82.444     |   0.0 | 23.46
Other   |            | 0.0344     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15935 ave       15935 max       15935 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:      1.836e+06 ave   1.836e+06 max   1.836e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1835999
Ave neighs/atom = 229.49988
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.122509270803, Press = 3.22290955368507
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 608.6 | 608.6 | 608.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -823486.06     -35709.735     -831148.99     -36042.031      321.3845       321.3845       153533.04      153533.04     -32.930273     -33.366599    
      9000  -823763.95     -35721.786     -830990.48     -36035.158      303.08186      303.08186      153390.19      153390.19      519.92744      526.81648    
Loop time of 350.778 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.246 ns/day, 97.438 hours/ns, 2.851 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 268.06     | 268.06     | 268.06     |   0.0 | 76.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072367   | 0.072367   | 0.072367   |   0.0 |  0.02
Output  | 7.6083e-05 | 7.6083e-05 | 7.6083e-05 |   0.0 |  0.00
Modify  | 82.613     | 82.613     | 82.613     |   0.0 | 23.55
Other   |            | 0.0343     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15767 ave       15767 max       15767 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83244e+06 ave 1.83244e+06 max 1.83244e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1832436
Ave neighs/atom = 229.0545
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.157497449539, Press = 2.79917479530954
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 608.6 | 608.6 | 608.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -823763.95     -35721.786     -830990.48     -36035.158      303.08186      303.08186      153390.19      153390.19      519.92744      526.81648    
     10000  -823497.53     -35710.232     -830883.98     -36030.539      309.78915      309.78915      153552.69      153552.69     -379.13709     -384.16066    
Loop time of 351.796 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.246 ns/day, 97.721 hours/ns, 2.843 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 268.93     | 268.93     | 268.93     |   0.0 | 76.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072141   | 0.072141   | 0.072141   |   0.0 |  0.02
Output  | 7.8427e-05 | 7.8427e-05 | 7.8427e-05 |   0.0 |  0.00
Modify  | 82.76      | 82.76      | 82.76      |   0.0 | 23.52
Other   |            | 0.03424    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15847 ave       15847 max       15847 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83493e+06 ave 1.83493e+06 max 1.83493e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1834931
Ave neighs/atom = 229.36638
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.190046778574, Press = 2.70523213238192
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 608.5 | 608.5 | 608.5 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -823497.53     -35710.232     -830883.98     -36030.539      309.78915      309.78915      153552.69      153552.69     -379.13709     -384.16066    
     11000  -823596.6      -35714.528     -831197.37     -36044.129      318.77748      318.77748      153415.66      153415.66      687.31017      696.41703    
Loop time of 350.954 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.246 ns/day, 97.487 hours/ns, 2.849 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 268.06     | 268.06     | 268.06     |   0.0 | 76.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070502   | 0.070502   | 0.070502   |   0.0 |  0.02
Output  | 7.6263e-05 | 7.6263e-05 | 7.6263e-05 |   0.0 |  0.00
Modify  | 82.787     | 82.787     | 82.787     |   0.0 | 23.59
Other   |            | 0.03368    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15747 ave       15747 max       15747 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83132e+06 ave 1.83132e+06 max 1.83132e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1831321
Ave neighs/atom = 228.91512
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.287216548441, Press = 2.00373758784103
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 608.6 | 608.6 | 608.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -823596.6      -35714.528     -831197.37     -36044.129      318.77748      318.77748      153415.66      153415.66      687.31017      696.41703    
     12000  -823545.32     -35712.305     -831102.64     -36040.021      316.95507      316.95507      153748.31      153748.31     -1343.7691     -1361.5741    
Loop time of 350.757 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.246 ns/day, 97.433 hours/ns, 2.851 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 268.07     | 268.07     | 268.07     |   0.0 | 76.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070548   | 0.070548   | 0.070548   |   0.0 |  0.02
Output  | 7.7485e-05 | 7.7485e-05 | 7.7485e-05 |   0.0 |  0.00
Modify  | 82.585     | 82.585     | 82.585     |   0.0 | 23.54
Other   |            | 0.03361    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15801 ave       15801 max       15801 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:     1.8333e+06 ave  1.8333e+06 max  1.8333e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1833301
Ave neighs/atom = 229.16262
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.49747742463, Press = -0.587187817984798
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 608.5 | 608.5 | 608.5 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -823545.32     -35712.305     -831102.64     -36040.021      316.95507      316.95507      153748.31      153748.31     -1343.7691     -1361.5741    
     13000  -823656.98     -35717.147     -831146.55     -36041.925      314.11371      314.11371      153419.34      153419.34      566.49         573.99599    
Loop time of 350.757 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.246 ns/day, 97.432 hours/ns, 2.851 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 268.01     | 268.01     | 268.01     |   0.0 | 76.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069868   | 0.069868   | 0.069868   |   0.0 |  0.02
Output  | 7.8106e-05 | 7.8106e-05 | 7.8106e-05 |   0.0 |  0.00
Modify  | 82.646     | 82.646     | 82.646     |   0.0 | 23.56
Other   |            | 0.03366    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15778 ave       15778 max       15778 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.82937e+06 ave 1.82937e+06 max 1.82937e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1829371
Ave neighs/atom = 228.67138
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.606472441894, Press = 0.438897900615889
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 608.6 | 608.6 | 608.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -823656.98     -35717.147     -831146.55     -36041.925      314.11371      314.11371      153419.34      153419.34      566.49         573.99599    
     14000  -823547        -35712.377     -831088.22     -36039.396      316.28011      316.28011      153630.62      153630.62     -651.73207     -660.36752    
Loop time of 351.448 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.246 ns/day, 97.625 hours/ns, 2.845 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 268.55     | 268.55     | 268.55     |   0.0 | 76.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070161   | 0.070161   | 0.070161   |   0.0 |  0.02
Output  | 7.9239e-05 | 7.9239e-05 | 7.9239e-05 |   0.0 |  0.00
Modify  | 82.794     | 82.794     | 82.794     |   0.0 | 23.56
Other   |            | 0.03406    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15765 ave       15765 max       15765 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83375e+06 ave 1.83375e+06 max 1.83375e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1833751
Ave neighs/atom = 229.21887
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.533519607863, Press = 2.90801714004382
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 608.5 | 608.5 | 608.5 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -823547        -35712.377     -831088.22     -36039.396      316.28011      316.28011      153630.62      153630.62     -651.73207     -660.36752    
     15000  -823679.19     -35718.11      -831032.77     -36036.991      308.41014      308.41014      153477.23      153477.23      121.8763       123.49116    
Loop time of 350.785 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.246 ns/day, 97.440 hours/ns, 2.851 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 268.14     | 268.14     | 268.14     |   0.0 | 76.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069687   | 0.069687   | 0.069687   |   0.0 |  0.02
Output  | 8.9768e-05 | 8.9768e-05 | 8.9768e-05 |   0.0 |  0.00
Modify  | 82.545     | 82.545     | 82.545     |   0.0 | 23.53
Other   |            | 0.034      |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15753 ave       15753 max       15753 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83053e+06 ave 1.83053e+06 max 1.83053e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1830532
Ave neighs/atom = 228.8165
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.493759779694, Press = 3.05933016552211
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 608.6 | 608.6 | 608.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -823679.19     -35718.11      -831032.77     -36036.991      308.41014      308.41014      153477.23      153477.23      121.8763       123.49116    
     16000  -823493.63     -35710.063     -831012.58     -36036.116      315.34612      315.34612      153583.54      153583.54     -438.54473     -444.35544    
Loop time of 351.35 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.246 ns/day, 97.597 hours/ns, 2.846 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 268.56     | 268.56     | 268.56     |   0.0 | 76.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070022   | 0.070022   | 0.070022   |   0.0 |  0.02
Output  | 8.3165e-05 | 8.3165e-05 | 8.3165e-05 |   0.0 |  0.00
Modify  | 82.682     | 82.682     | 82.682     |   0.0 | 23.53
Other   |            | 0.03402    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15816 ave       15816 max       15816 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83291e+06 ave 1.83291e+06 max 1.83291e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1832909
Ave neighs/atom = 229.11363
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.465383316945, Press = 1.13560115634797
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 608.5 | 608.5 | 608.5 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -823493.63     -35710.063     -831012.58     -36036.116      315.34612      315.34612      153583.54      153583.54     -438.54473     -444.35544    
     17000  -823618.54     -35715.48      -831058.28     -36038.097      312.02366      312.02366      153343.2       153343.2       978.59008      991.5564     
Loop time of 351.138 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.246 ns/day, 97.538 hours/ns, 2.848 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 268.34     | 268.34     | 268.34     |   0.0 | 76.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069901   | 0.069901   | 0.069901   |   0.0 |  0.02
Output  | 8.0061e-05 | 8.0061e-05 | 8.0061e-05 |   0.0 |  0.00
Modify  | 82.692     | 82.692     | 82.692     |   0.0 | 23.55
Other   |            | 0.03399    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15741 ave       15741 max       15741 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83078e+06 ave 1.83078e+06 max 1.83078e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1830781
Ave neighs/atom = 228.84762
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.444582333558, Press = 1.40277756556332
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 608.6 | 608.6 | 608.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -823618.54     -35715.48      -831058.28     -36038.097      312.02366      312.02366      153343.2       153343.2       978.59008      991.5564     
     18000  -823670.26     -35717.723     -831119.65     -36040.759      312.42879      312.42879      153529.26      153529.26     -11.721824     -11.877138    
Loop time of 351.81 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.246 ns/day, 97.725 hours/ns, 2.842 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 268.93     | 268.93     | 268.93     |   0.0 | 76.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069781   | 0.069781   | 0.069781   |   0.0 |  0.02
Output  | 7.6073e-05 | 7.6073e-05 | 7.6073e-05 |   0.0 |  0.00
Modify  | 82.781     | 82.781     | 82.781     |   0.0 | 23.53
Other   |            | 0.03398    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15883 ave       15883 max       15883 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83519e+06 ave 1.83519e+06 max 1.83519e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1835188
Ave neighs/atom = 229.3985
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.404011672359, Press = 1.12697733149907
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 608.5 | 608.5 | 608.5 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -823670.26     -35717.723     -831119.65     -36040.759      312.42879      312.42879      153529.26      153529.26     -11.721823     -11.877137    
     19000  -823688.12     -35718.497     -831252.44     -36046.517      317.24856      317.24856      153455.45      153455.45      461.50139      467.61628    
Loop time of 352.129 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.245 ns/day, 97.814 hours/ns, 2.840 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 268.95     | 268.95     | 268.95     |   0.0 | 76.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07035    | 0.07035    | 0.07035    |   0.0 |  0.02
Output  | 7.8186e-05 | 7.8186e-05 | 7.8186e-05 |   0.0 |  0.00
Modify  | 83.076     | 83.076     | 83.076     |   0.0 | 23.59
Other   |            | 0.03406    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15816 ave       15816 max       15816 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83169e+06 ave 1.83169e+06 max 1.83169e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1831689
Ave neighs/atom = 228.96113
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.41442171176, Press = 0.833086661094208
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 608.6 | 608.6 | 608.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -823688.12     -35718.497     -831252.44     -36046.517      317.24856      317.24856      153455.45      153455.45      461.50139      467.61628    
     20000  -823458.86     -35708.556     -831081.4      -36039.1        319.6907       319.6907       153583.54      153583.54     -387.69681     -392.83379    
Loop time of 351.262 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.246 ns/day, 97.573 hours/ns, 2.847 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 268.45     | 268.45     | 268.45     |   0.0 | 76.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069912   | 0.069912   | 0.069912   |   0.0 |  0.02
Output  | 8.7835e-05 | 8.7835e-05 | 8.7835e-05 |   0.0 |  0.00
Modify  | 82.707     | 82.707     | 82.707     |   0.0 | 23.55
Other   |            | 0.03416    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15780 ave       15780 max       15780 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83266e+06 ave 1.83266e+06 max 1.83266e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1832657
Ave neighs/atom = 229.08212
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.453609905541, Press = 0.0869472109709658
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 608.5 | 608.5 | 608.5 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -823458.86     -35708.556     -831081.4      -36039.1        319.6907       319.6907       153583.54      153583.54     -387.69681     -392.83379    
     21000  -823587.31     -35714.126     -830976.43     -36034.548      309.90061      309.90061      153539.4       153539.4      -247.07239     -250.3461     
Loop time of 353.169 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.245 ns/day, 98.102 hours/ns, 2.832 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 270.18     | 270.18     | 270.18     |   0.0 | 76.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069924   | 0.069924   | 0.069924   |   0.0 |  0.02
Output  | 7.1534e-05 | 7.1534e-05 | 7.1534e-05 |   0.0 |  0.00
Modify  | 82.888     | 82.888     | 82.888     |   0.0 | 23.47
Other   |            | 0.0343     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15749 ave       15749 max       15749 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83115e+06 ave 1.83115e+06 max 1.83115e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1831151
Ave neighs/atom = 228.89388
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.400419633866, Press = 0.762904351125561
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 608.5 | 608.5 | 608.5 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -823587.31     -35714.126     -830976.43     -36034.548      309.90061      309.90061      153539.4       153539.4      -247.07239     -250.34609    
     22000  -823631.4      -35716.038     -831120.4      -36040.792      314.09005      314.09005      153547.47      153547.47     -195.77953     -198.3736     
Loop time of 350.278 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.247 ns/day, 97.300 hours/ns, 2.855 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 267.91     | 267.91     | 267.91     |   0.0 | 76.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066714   | 0.066714   | 0.066714   |   0.0 |  0.02
Output  | 9.1151e-05 | 9.1151e-05 | 9.1151e-05 |   0.0 |  0.00
Modify  | 82.267     | 82.267     | 82.267     |   0.0 | 23.49
Other   |            | 0.03374    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15733 ave       15733 max       15733 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83191e+06 ave 1.83191e+06 max 1.83191e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1831913
Ave neighs/atom = 228.98913
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.361655743206, Press = 1.27956634689095
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 608.6 | 608.6 | 608.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -823631.4      -35716.038     -831120.4      -36040.792      314.09005      314.09005      153547.47      153547.47     -195.77953     -198.3736     
     23000  -823503.9      -35710.509     -830995.07     -36035.356      314.18065      314.18065      153492.46      153492.46     -24.840804     -25.169945    
Loop time of 350.095 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.247 ns/day, 97.248 hours/ns, 2.856 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 267.38     | 267.38     | 267.38     |   0.0 | 76.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067369   | 0.067369   | 0.067369   |   0.0 |  0.02
Output  | 9.3816e-05 | 9.3816e-05 | 9.3816e-05 |   0.0 |  0.00
Modify  | 82.609     | 82.609     | 82.609     |   0.0 | 23.60
Other   |            | 0.03333    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15803 ave       15803 max       15803 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:     1.8324e+06 ave  1.8324e+06 max  1.8324e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1832395
Ave neighs/atom = 229.04937
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
153509.748913212

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0