# 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 = 0.009 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 reax/c  NULL safezone 3.0 mincap 100
pair_coeff * * /tmp/kim-shared-library-parameter-file-directory-XXXXXXzVmEJa/ffield-CaSiOH-lammps.reax.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/reax 1 0.0 10.0 1.0e-6 reax/c
#=== 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 100               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 100               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 100               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 100               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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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_714124634215_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 reax/c, perpetual
      attributes: half, newton off, ghost
      pair build: half/bin/newtoff/ghost
      stencil: full/ghost/bin/3d
      bin: standard
  (2) fix qeq/reax, perpetual, copy from (1)
      attributes: half, newton off
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 893.6 | 893.6 | 893.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -830701.27     -36022.616     -838644.73     -36367.077      333.15         333.15         153642.47      153642.47      2363.3917      2394.7067    
      1000  -822024.78     -35646.368     -830275.22     -36004.141      346.025        346.025        153401.14      153401.14      464.00244      470.15047    
Loop time of 1833.34 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.047 ns/day, 509.261 hours/ns, 0.545 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1457.4     | 1457.4     | 1457.4     |   0.0 | 79.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.46844    | 0.46844    | 0.46844    |   0.0 |  0.03
Output  | 0.00060944 | 0.00060944 | 0.00060944 |   0.0 |  0.00
Modify  | 375.3      | 375.3      | 375.3      |   0.0 | 20.47
Other   |            | 0.1969     |            |       |  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) = 892.2 | 892.2 | 892.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -822024.78     -35646.368     -830275.22     -36004.141      346.025        346.025        153401.14      153401.14      464.00244      470.15047    
      2000  -822982.96     -35687.918     -830338.97     -36006.905      308.51227      308.51227      153532.64      153532.64     -747.63041     -757.53651    
Loop time of 1749.1 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 485.860 hours/ns, 0.572 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1384.7     | 1384.7     | 1384.7     |   0.0 | 79.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.46193    | 0.46193    | 0.46193    |   0.0 |  0.03
Output  | 0.00035556 | 0.00035556 | 0.00035556 |   0.0 |  0.00
Modify  | 363.78     | 363.78     | 363.78     |   0.0 | 20.80
Other   |            | 0.1863     |            |       |  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:     1.8336e+06 ave  1.8336e+06 max  1.8336e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1833599
Ave neighs/atom = 229.19987
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) = 892.2 | 892.2 | 892.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -822982.96     -35687.918     -830338.97     -36006.905      308.51227      308.51227      153532.64      153532.64     -747.63041     -757.53651    
      3000  -822374.85     -35661.549     -830471.04     -36012.632      339.55532      339.55532      153509.85      153509.85     -191.24891     -193.78296    
Loop time of 1687.52 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.051 ns/day, 468.756 hours/ns, 0.593 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1330.6     | 1330.6     | 1330.6     |   0.0 | 78.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.44906    | 0.44906    | 0.44906    |   0.0 |  0.03
Output  | 0.00033275 | 0.00033275 | 0.00033275 |   0.0 |  0.00
Modify  | 356.24     | 356.24     | 356.24     |   0.0 | 21.11
Other   |            | 0.1827     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15863 ave       15863 max       15863 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83304e+06 ave 1.83304e+06 max 1.83304e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1833040
Ave neighs/atom = 229.13
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -822374.85     -35661.549     -830471.04     -36012.632      339.55532      339.55532      153509.85      153509.85     -191.24891     -193.78296    
      4000  -822811.52     -35680.484     -830628.86     -36019.476      327.86072      327.86072      153583.76      153583.76     -652.12282     -660.76345    
Loop time of 1666.73 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.052 ns/day, 462.980 hours/ns, 0.600 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1313.2     | 1313.2     | 1313.2     |   0.0 | 78.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.44431    | 0.44431    | 0.44431    |   0.0 |  0.03
Output  | 0.00036233 | 0.00036233 | 0.00036233 |   0.0 |  0.00
Modify  | 352.91     | 352.91     | 352.91     |   0.0 | 21.17
Other   |            | 0.1794     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15785 ave       15785 max       15785 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83329e+06 ave 1.83329e+06 max 1.83329e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1833287
Ave neighs/atom = 229.16088
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) = 892.2 | 892.2 | 892.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -822811.52     -35680.484     -830628.86     -36019.476      327.86072      327.86072      153583.76      153583.76     -652.12282     -660.76345    
      5000  -822517.49     -35667.734     -830457.47     -36012.044      333.0038       333.0038       153519.82      153519.82     -338.1025      -342.58236    
Loop time of 1765.5 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 490.415 hours/ns, 0.566 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1397       | 1397       | 1397       |   0.0 | 79.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.47       | 0.47       | 0.47       |   0.0 |  0.03
Output  | 0.0004593  | 0.0004593  | 0.0004593  |   0.0 |  0.00
Modify  | 367.85     | 367.85     | 367.85     |   0.0 | 20.84
Other   |            | 0.1892     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15810 ave       15810 max       15810 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83214e+06 ave 1.83214e+06 max 1.83214e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1832145
Ave neighs/atom = 229.01812
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 = 338.68952140121, Press = -449.564229633006
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -822517.49     -35667.734     -830457.47     -36012.044      333.0038       333.0038       153519.82      153519.82     -338.1025      -342.58236    
      6000  -822673.66     -35674.506     -830643.54     -36020.113      334.25809      334.25809      153345.41      153345.41      793.75366      804.2709     
Loop time of 1891.56 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.046 ns/day, 525.434 hours/ns, 0.529 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1504.9     | 1504.9     | 1504.9     |   0.0 | 79.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.50065    | 0.50065    | 0.50065    |   0.0 |  0.03
Output  | 0.00029062 | 0.00029062 | 0.00029062 |   0.0 |  0.00
Modify  | 385.96     | 385.96     | 385.96     |   0.0 | 20.40
Other   |            | 0.2023     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15842 ave       15842 max       15842 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:     1.8326e+06 ave  1.8326e+06 max  1.8326e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1832605
Ave neighs/atom = 229.07563
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 = 332.882896174, Press = -32.2827045546739
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.3 | 892.3 | 892.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -822673.66     -35674.506     -830643.54     -36020.113      334.25809      334.25809      153345.41      153345.41      793.75366      804.2709     
      7000  -822646.47     -35673.327     -830674.62     -36021.461      336.70205      336.70205      153367.47      153367.47      852.4567       863.75176    
Loop time of 1779.57 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 494.324 hours/ns, 0.562 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1408.4     | 1408.4     | 1408.4     |   0.0 | 79.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.47353    | 0.47353    | 0.47353    |   0.0 |  0.03
Output  | 0.00028359 | 0.00028359 | 0.00028359 |   0.0 |  0.00
Modify  | 370.49     | 370.49     | 370.49     |   0.0 | 20.82
Other   |            | 0.1917     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15861 ave       15861 max       15861 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83486e+06 ave 1.83486e+06 max 1.83486e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1834861
Ave neighs/atom = 229.35763
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 = 333.408372598349, Press = -10.4717939305122
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.3 | 892.3 | 892.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -822646.47     -35673.327     -830674.62     -36021.461      336.70205      336.70205      153367.47      153367.47      852.4567       863.75176    
      8000  -822522.04     -35667.931     -830608.1      -36018.576      339.13068      339.13068      153384.81      153384.81      620.39209      628.61229    
Loop time of 1659.11 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.052 ns/day, 460.865 hours/ns, 0.603 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1307.9     | 1307.9     | 1307.9     |   0.0 | 78.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.44182    | 0.44182    | 0.44182    |   0.0 |  0.03
Output  | 0.00032698 | 0.00032698 | 0.00032698 |   0.0 |  0.00
Modify  | 350.58     | 350.58     | 350.58     |   0.0 | 21.13
Other   |            | 0.1796     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15879 ave       15879 max       15879 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83516e+06 ave 1.83516e+06 max 1.83516e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1835163
Ave neighs/atom = 229.39538
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 = 333.091663354464, Press = -6.93035573680412
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.3 | 892.3 | 892.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -822522.04     -35667.931     -830608.1      -36018.576      339.13068      339.13068      153384.81      153384.81      620.39209      628.61229    
      9000  -822775.43     -35678.919     -830591.02     -36017.835      327.78688      327.78688      153556.41      153556.41     -493.0006      -499.53286    
Loop time of 1696.37 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.051 ns/day, 471.214 hours/ns, 0.589 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1337.7     | 1337.7     | 1337.7     |   0.0 | 78.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.44851    | 0.44851    | 0.44851    |   0.0 |  0.03
Output  | 0.00031869 | 0.00031869 | 0.00031869 |   0.0 |  0.00
Modify  | 358.06     | 358.06     | 358.06     |   0.0 | 21.11
Other   |            | 0.182      |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15832 ave       15832 max       15832 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83506e+06 ave 1.83506e+06 max 1.83506e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1835058
Ave neighs/atom = 229.38225
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 = 333.214901606749, Press = -6.29864258537181
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -822775.43     -35678.919     -830591.02     -36017.835      327.78688      327.78688      153556.41      153556.41     -493.0006      -499.53286    
     10000  -822497        -35666.845     -830469.89     -36012.583      334.3841       334.3841       153403.59      153403.59      468.21341      474.41723    
Loop time of 1851.19 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.047 ns/day, 514.219 hours/ns, 0.540 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1471.4     | 1471.4     | 1471.4     |   0.0 | 79.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.48157    | 0.48157    | 0.48157    |   0.0 |  0.03
Output  | 0.00027979 | 0.00027979 | 0.00027979 |   0.0 |  0.00
Modify  | 379.14     | 379.14     | 379.14     |   0.0 | 20.48
Other   |            | 0.1958     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15785 ave       15785 max       15785 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83192e+06 ave 1.83192e+06 max 1.83192e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1831918
Ave neighs/atom = 228.98975
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 = 333.20832237437, Press = -12.2702404926122
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.3 | 892.3 | 892.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -822497        -35666.845     -830469.89     -36012.583      334.3841       334.3841       153403.59      153403.59      468.21341      474.41723    
     11000  -822702.39     -35675.752     -830573.64     -36017.082      330.12141      330.12141      153367.01      153367.01      640.85747      649.34883    
Loop time of 1734.24 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.050 ns/day, 481.734 hours/ns, 0.577 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1371.5     | 1371.5     | 1371.5     |   0.0 | 79.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.45585    | 0.45585    | 0.45585    |   0.0 |  0.03
Output  | 0.00052237 | 0.00052237 | 0.00052237 |   0.0 |  0.00
Modify  | 362.07     | 362.07     | 362.07     |   0.0 | 20.88
Other   |            | 0.1836     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15833 ave       15833 max       15833 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83403e+06 ave 1.83403e+06 max 1.83403e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1834033
Ave neighs/atom = 229.25412
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 = 333.341045831314, Press = -2.31245109702119
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.3 | 892.3 | 892.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -822702.39     -35675.752     -830573.64     -36017.082      330.12141      330.12141      153367.01      153367.01      640.85747      649.34883    
     12000  -822515.8      -35667.661     -830441.8      -36011.364      332.41744      332.41744      153575.06      153575.06     -620.25347     -628.47183    
Loop time of 1857.04 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.047 ns/day, 515.843 hours/ns, 0.538 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1475.3     | 1475.3     | 1475.3     |   0.0 | 79.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.48428    | 0.48428    | 0.48428    |   0.0 |  0.03
Output  | 0.0002818  | 0.0002818  | 0.0002818  |   0.0 |  0.00
Modify  | 381.03     | 381.03     | 381.03     |   0.0 | 20.52
Other   |            | 0.1945     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15857 ave       15857 max       15857 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83459e+06 ave 1.83459e+06 max 1.83459e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1834592
Ave neighs/atom = 229.324
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.481875341387, Press = -1.53209798071053
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -822515.8      -35667.661     -830441.8      -36011.364      332.41744      332.41744      153575.06      153575.06     -620.25347     -628.47183    
     13000  -822752.83     -35677.939     -830674.8      -36021.468      332.24874      332.24874      153593.91      153593.91     -609.11343     -617.18419    
Loop time of 1797.73 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 499.369 hours/ns, 0.556 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1424.5     | 1424.5     | 1424.5     |   0.0 | 79.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.47442    | 0.47442    | 0.47442    |   0.0 |  0.03
Output  | 0.00046431 | 0.00046431 | 0.00046431 |   0.0 |  0.00
Modify  | 372.52     | 372.52     | 372.52     |   0.0 | 20.72
Other   |            | 0.1923     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15810 ave       15810 max       15810 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83242e+06 ave 1.83242e+06 max 1.83242e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1832421
Ave neighs/atom = 229.05263
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 = 333.398466134644, Press = -3.48410472180111
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.1 | 892.1 | 892.1 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -822752.83     -35677.939     -830674.8      -36021.468      332.24874      332.24874      153593.91      153593.91     -609.11343     -617.18419    
     14000  -822508.91     -35667.362     -830522.91     -36014.882      336.1081       336.1081       153359.59      153359.59      689.07442      698.20466    
Loop time of 1666.81 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.052 ns/day, 463.004 hours/ns, 0.600 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1314.5     | 1314.5     | 1314.5     |   0.0 | 78.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.43776    | 0.43776    | 0.43776    |   0.0 |  0.03
Output  | 0.00027066 | 0.00027066 | 0.00027066 |   0.0 |  0.00
Modify  | 351.7      | 351.7      | 351.7      |   0.0 | 21.10
Other   |            | 0.1797     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15773 ave       15773 max       15773 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83067e+06 ave 1.83067e+06 max 1.83067e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1830674
Ave neighs/atom = 228.83425
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 = 333.299066464, Press = -4.02741708732968
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.3 | 892.3 | 892.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -822508.91     -35667.362     -830522.91     -36014.882      336.1081       336.1081       153359.59      153359.59      689.07442      698.20466    
     15000  -822634        -35672.786     -830635.34     -36019.757      335.57758      335.57758      153373.47      153373.47      746.67814      756.57163    
Loop time of 1822.94 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.047 ns/day, 506.372 hours/ns, 0.549 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1446.2     | 1446.2     | 1446.2     |   0.0 | 79.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.48119    | 0.48119    | 0.48119    |   0.0 |  0.03
Output  | 0.0003809  | 0.0003809  | 0.0003809  |   0.0 |  0.00
Modify  | 376.02     | 376.02     | 376.02     |   0.0 | 20.63
Other   |            | 0.194      |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15869 ave       15869 max       15869 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:     1.8348e+06 ave  1.8348e+06 max  1.8348e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1834804
Ave neighs/atom = 229.3505
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 = 333.282268850501, Press = -1.69039021735832
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.3 | 892.3 | 892.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -822634        -35672.786     -830635.34     -36019.757      335.57758      335.57758      153373.47      153373.47      746.67814      756.57163    
     16000  -822823.14     -35680.988     -830740.62     -36024.323      332.06042      332.06042      153489.98      153489.98      67.089327      67.97826     
Loop time of 1926.12 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.045 ns/day, 535.033 hours/ns, 0.519 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    | 1533.9     | 1533.9     | 1533.9     |   0.0 | 79.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.50366    | 0.50366    | 0.50366    |   0.0 |  0.03
Output  | 0.00035938 | 0.00035938 | 0.00035938 |   0.0 |  0.00
Modify  | 391.51     | 391.51     | 391.51     |   0.0 | 20.33
Other   |            | 0.2033     |            |       |  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:    1.83435e+06 ave 1.83435e+06 max 1.83435e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1834354
Ave neighs/atom = 229.29425
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 = 333.21873272566, Press = -1.66674166850165
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -822823.14     -35680.988     -830740.62     -36024.323      332.06042      332.06042      153489.98      153489.98      67.089327      67.97826     
     17000  -822564.99     -35669.794     -830562.85     -36016.614      335.43165      335.43165      153564.19      153564.19     -458.32668     -464.39951    
Loop time of 1891.56 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.046 ns/day, 525.432 hours/ns, 0.529 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1504.6     | 1504.6     | 1504.6     |   0.0 | 79.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.49005    | 0.49005    | 0.49005    |   0.0 |  0.03
Output  | 0.00030105 | 0.00030105 | 0.00030105 |   0.0 |  0.00
Modify  | 386.27     | 386.27     | 386.27     |   0.0 | 20.42
Other   |            | 0.1991     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15770 ave       15770 max       15770 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83304e+06 ave 1.83304e+06 max 1.83304e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1833039
Ave neighs/atom = 229.12987
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 = 333.122960491093, Press = -3.04688809709768
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -822564.99     -35669.794     -830562.85     -36016.614      335.43165      335.43165      153564.19      153564.19     -458.32668     -464.39951    
     18000  -822713.99     -35676.255     -830556.63     -36016.344      328.92125      328.92125      153483.67      153483.67     -95.973506     -97.245155    
Loop time of 1916.78 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.045 ns/day, 532.440 hours/ns, 0.522 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1526       | 1526       | 1526       |   0.0 | 79.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.49864    | 0.49864    | 0.49864    |   0.0 |  0.03
Output  | 0.00027856 | 0.00027856 | 0.00027856 |   0.0 |  0.00
Modify  | 390.05     | 390.05     | 390.05     |   0.0 | 20.35
Other   |            | 0.2007     |            |       |  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:    1.83236e+06 ave 1.83236e+06 max 1.83236e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1832355
Ave neighs/atom = 229.04438
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 = 333.023236840128, Press = -2.35622256191993
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -822713.99     -35676.255     -830556.63     -36016.344      328.92125      328.92125      153483.67      153483.67     -95.973506     -97.245155    
     19000  -822618.21     -35672.102     -830459.27     -36012.122      328.85496      328.85496      153474.24      153474.24     -211.78776     -214.59395    
Loop time of 1792.01 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 497.781 hours/ns, 0.558 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1420.9     | 1420.9     | 1420.9     |   0.0 | 79.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.46861    | 0.46861    | 0.46861    |   0.0 |  0.03
Output  | 0.00036565 | 0.00036565 | 0.00036565 |   0.0 |  0.00
Modify  | 370.41     | 370.41     | 370.41     |   0.0 | 20.67
Other   |            | 0.192      |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15836 ave       15836 max       15836 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83322e+06 ave 1.83322e+06 max 1.83322e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1833217
Ave neighs/atom = 229.15213
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 = 332.994923707566, Press = -1.82676046983009
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -822618.21     -35672.102     -830459.27     -36012.122      328.85496      328.85496      153474.24      153474.24     -211.78776     -214.59395    
     20000  -822738.47     -35677.317     -830648.83     -36020.342      331.76169      331.76169      153432.15      153432.15      312.12995      316.26567    
Loop time of 1813.59 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 503.774 hours/ns, 0.551 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1439.9     | 1439.9     | 1439.9     |   0.0 | 79.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.4755     | 0.4755     | 0.4755     |   0.0 |  0.03
Output  | 0.000276   | 0.000276   | 0.000276   |   0.0 |  0.00
Modify  | 373.04     | 373.04     | 373.04     |   0.0 | 20.57
Other   |            | 0.1941     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15857 ave       15857 max       15857 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:     1.8331e+06 ave  1.8331e+06 max  1.8331e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1833095
Ave neighs/atom = 229.13688
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 = 332.953321982966, Press = -0.45165223227208
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -822738.47     -35677.317     -830648.83     -36020.342      331.76169      331.76169      153432.15      153432.15      312.12995      316.26567    
     21000  -822563.04     -35669.709     -830609.97     -36018.657      337.48953      337.48953      153576.45      153576.45     -490.35199     -496.84915    
Loop time of 1878.52 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.046 ns/day, 521.811 hours/ns, 0.532 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1493.4     | 1493.4     | 1493.4     |   0.0 | 79.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.49233    | 0.49233    | 0.49233    |   0.0 |  0.03
Output  | 0.00028069 | 0.00028069 | 0.00028069 |   0.0 |  0.00
Modify  | 384.4      | 384.4      | 384.4      |   0.0 | 20.46
Other   |            | 0.1999     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15812 ave       15812 max       15812 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83338e+06 ave 1.83338e+06 max 1.83338e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1833376
Ave neighs/atom = 229.172
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 = 332.959130608726, Press = -0.803705448432648
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -822563.04     -35669.709     -830609.97     -36018.657      337.48953      337.48953      153576.45      153576.45     -490.35199     -496.84915    
     22000  -822630.43     -35672.631     -830544.75     -36015.829      331.9278       331.9278       153468.83      153468.83      83.050522      84.150941    
Loop time of 1931.27 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.045 ns/day, 536.464 hours/ns, 0.518 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1537.8     | 1537.8     | 1537.8     |   0.0 | 79.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.50621    | 0.50621    | 0.50621    |   0.0 |  0.03
Output  | 0.00034455 | 0.00034455 | 0.00034455 |   0.0 |  0.00
Modify  | 392.73     | 392.73     | 392.73     |   0.0 | 20.34
Other   |            | 0.2027     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15880 ave       15880 max       15880 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83141e+06 ave 1.83141e+06 max 1.83141e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1831406
Ave neighs/atom = 228.92575
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 = 333.042944445779, Press = -2.59586607270263
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -822630.43     -35672.631     -830544.75     -36015.829      331.9278       331.9278       153468.83      153468.83      83.050522      84.150942    
     23000  -822545.98     -35668.969     -830513.45     -36014.471      334.1567       334.1567       153411.96      153411.96      328.25022      332.59953    
Loop time of 1781.52 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 494.867 hours/ns, 0.561 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1410.9     | 1410.9     | 1410.9     |   0.0 | 79.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.46884    | 0.46884    | 0.46884    |   0.0 |  0.03
Output  | 0.00032805 | 0.00032805 | 0.00032805 |   0.0 |  0.00
Modify  | 369.95     | 369.95     | 369.95     |   0.0 | 20.77
Other   |            | 0.189      |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15895 ave       15895 max       15895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83341e+06 ave 1.83341e+06 max 1.83341e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1833413
Ave neighs/atom = 229.17663
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 = 333.037415211785, Press = -1.46493985158981
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -822545.98     -35668.969     -830513.45     -36014.471      334.1567       334.1567       153411.96      153411.96      328.25022      332.59953    
     24000  -822812.14     -35680.511     -830585.25     -36017.585      326.0054       326.0054       153489.77      153489.77     -101.01348     -102.35191    
Loop time of 1920.4 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.045 ns/day, 533.444 hours/ns, 0.521 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1529.9     | 1529.9     | 1529.9     |   0.0 | 79.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.50041    | 0.50041    | 0.50041    |   0.0 |  0.03
Output  | 0.00036001 | 0.00036001 | 0.00036001 |   0.0 |  0.00
Modify  | 389.84     | 389.84     | 389.84     |   0.0 | 20.30
Other   |            | 0.2003     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15830 ave       15830 max       15830 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83397e+06 ave 1.83397e+06 max 1.83397e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1833973
Ave neighs/atom = 229.24662
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 = 333.016868204288, Press = -0.789695899127906
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -822812.14     -35680.511     -830585.25     -36017.585      326.0054       326.0054       153489.77      153489.77     -101.01348     -102.35191    
     25000  -822703.08     -35675.782     -830527.11     -36015.064      328.14121      328.14121      153591.05      153591.05     -715.55149     -725.03254    
Loop time of 1827.06 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.047 ns/day, 507.516 hours/ns, 0.547 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1449.2     | 1449.2     | 1449.2     |   0.0 | 79.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.47944    | 0.47944    | 0.47944    |   0.0 |  0.03
Output  | 0.00031472 | 0.00031472 | 0.00031472 |   0.0 |  0.00
Modify  | 377.17     | 377.17     | 377.17     |   0.0 | 20.64
Other   |            | 0.1942     |            |       |  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:    1.83311e+06 ave 1.83311e+06 max 1.83311e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1833107
Ave neighs/atom = 229.13837
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 = 333.040004326275, Press = -1.18177316150536
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -822703.08     -35675.782     -830527.11     -36015.064      328.14121      328.14121      153591.05      153591.05     -715.55149     -725.03254    
     26000  -822419.04     -35663.465     -830478.36     -36012.95       338.00902      338.00902      153548.55      153548.55     -396.4428      -401.69567    
Loop time of 1657.01 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.052 ns/day, 460.281 hours/ns, 0.603 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1306.4     | 1306.4     | 1306.4     |   0.0 | 78.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.43651    | 0.43651    | 0.43651    |   0.0 |  0.03
Output  | 0.00027154 | 0.00027154 | 0.00027154 |   0.0 |  0.00
Modify  | 350.04     | 350.04     | 350.04     |   0.0 | 21.12
Other   |            | 0.1809     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15787 ave       15787 max       15787 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 = 1831814
Ave neighs/atom = 228.97675
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 = 333.083491776182, Press = -1.9184634431095
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -822419.04     -35663.465     -830478.36     -36012.95       338.00902      338.00902      153548.55      153548.55     -396.4428      -401.69567    
     27000  -822753.99     -35677.989     -830659.83     -36020.819      331.57225      331.57225      153312.35      153312.35      1000.9018      1014.1637    
Loop time of 1696.44 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.051 ns/day, 471.234 hours/ns, 0.589 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    | 1339.5     | 1339.5     | 1339.5     |   0.0 | 78.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.44951    | 0.44951    | 0.44951    |   0.0 |  0.03
Output  | 0.00029506 | 0.00029506 | 0.00029506 |   0.0 |  0.00
Modify  | 356.32     | 356.32     | 356.32     |   0.0 | 21.00
Other   |            | 0.1838     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15822 ave       15822 max       15822 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83227e+06 ave 1.83227e+06 max 1.83227e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1832268
Ave neighs/atom = 229.0335
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 = 333.086065899231, Press = -1.24087853510662
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.3 | 892.3 | 892.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -822753.99     -35677.989     -830659.83     -36020.819      331.57225      331.57225      153312.35      153312.35      1000.9018      1014.1637    
     28000  -822663.33     -35674.058     -830560.09     -36016.494      331.19159      331.19159      153476.97      153476.97     -72.192671     -73.149224    
Loop time of 1879.91 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.046 ns/day, 522.198 hours/ns, 0.532 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1493.3     | 1493.3     | 1493.3     |   0.0 | 79.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.50345    | 0.50345    | 0.50345    |   0.0 |  0.03
Output  | 0.00032084 | 0.00032084 | 0.00032084 |   0.0 |  0.00
Modify  | 385.89     | 385.89     | 385.89     |   0.0 | 20.53
Other   |            | 0.2005     |            |       |  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:    1.83585e+06 ave 1.83585e+06 max 1.83585e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1835854
Ave neighs/atom = 229.48175
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
153482.385913286

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0