# 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 5.152935631573201*${_u_distance}
variable latticeconst_converted equal 5.152935631573201*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  5.1529356315732
Lattice spacing in x,y,z = 5.1529356 5.1529356 5.1529356
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (51.529356 51.529356 51.529356)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0 0 0) to (51.529356 51.529356 51.529356)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 140.116*${_u_mass}
variable mass_converted equal 140.116*1

kim_interactions Ce

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

kim interactions Ce
#=== 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-XXXXXXrN8jj2/ReaxFF_HOSiCeNaCl.txt Ce
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          1 140.116

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 136824.58903756    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 136824.58903756/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 136824.58903756/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 136824.58903756/(1*1*${_u_distance})
variable      V0_metal equal 136824.58903756/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 136824.58903756*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 136824.58903756 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*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 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 100               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 100               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 100               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 100               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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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) = 302 | 302 | 302 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -365743.67     -15860.146     -369238.09     -16011.679      293.15         293.15         136824.59      136824.59      1167.4846      1182.9538    
      1000  -361730.22     -15686.107     -365253.48     -15838.89       295.56895      295.56895      157051.04      157051.04     -927.88961     -940.18415    
Loop time of 167.917 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.515 ns/day, 46.643 hours/ns, 5.955 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 150.13     | 150.13     | 150.13     |   0.0 | 89.41
Neigh   | 0.31755    | 0.31755    | 0.31755    |   0.0 |  0.19
Comm    | 0.040613   | 0.040613   | 0.040613   |   0.0 |  0.02
Output  | 0.00021562 | 0.00021562 | 0.00021562 |   0.0 |  0.00
Modify  | 17.408     | 17.408     | 17.408     |   0.0 | 10.37
Other   |            | 0.02068    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         460632 ave      460632 max      460632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460632
Ave neighs/atom = 115.158
Neighbor list builds = 7
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) = 301.2 | 301.2 | 301.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -361730.22     -15686.107     -365253.48     -15838.89       295.56895      295.56895      157051.04      157051.04     -927.88961     -940.18415    
      2000  -361907.53     -15693.796     -365535.71     -15851.128      304.37061      304.37061      159680.96      159680.96     -202.56006     -205.24398    
Loop time of 150.307 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.575 ns/day, 41.752 hours/ns, 6.653 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    | 136.08     | 136.08     | 136.08     |   0.0 | 90.54
Neigh   | 0.19722    | 0.19722    | 0.19722    |   0.0 |  0.13
Comm    | 0.037466   | 0.037466   | 0.037466   |   0.0 |  0.02
Output  | 0.00013457 | 0.00013457 | 0.00013457 |   0.0 |  0.00
Modify  | 13.966     | 13.966     | 13.966     |   0.0 |  9.29
Other   |            | 0.02193    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         449360 ave      449360 max      449360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 449360
Ave neighs/atom = 112.34
Neighbor list builds = 5
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) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -361907.53     -15693.796     -365535.71     -15851.128      304.37061      304.37061      159680.96      159680.96     -202.56006     -205.24398    
      3000  -362513.06     -15720.054     -365873.02     -15865.756      281.86967      281.86967      160183.58      160183.58      312.94706      317.09361    
Loop time of 148.325 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.583 ns/day, 41.201 hours/ns, 6.742 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    | 134.25     | 134.25     | 134.25     |   0.0 | 90.51
Neigh   | 0.15286    | 0.15286    | 0.15286    |   0.0 |  0.10
Comm    | 0.038591   | 0.038591   | 0.038591   |   0.0 |  0.03
Output  | 0.00014545 | 0.00014545 | 0.00014545 |   0.0 |  0.00
Modify  | 13.858     | 13.858     | 13.858     |   0.0 |  9.34
Other   |            | 0.02359    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         449279 ave      449279 max      449279 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 449279
Ave neighs/atom = 112.31975
Neighbor list builds = 4
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) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -362513.06     -15720.054     -365873.02     -15865.756      281.86967      281.86967      160183.58      160183.58      312.94706      317.09361    
      4000  -362377.28     -15714.166     -365873.17     -15865.762      293.27259      293.27259      160496.87      160496.87     -429.34552     -435.03435    
Loop time of 149.374 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.578 ns/day, 41.493 hours/ns, 6.695 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    | 135.36     | 135.36     | 135.36     |   0.0 | 90.62
Neigh   | 0.15116    | 0.15116    | 0.15116    |   0.0 |  0.10
Comm    | 0.039165   | 0.039165   | 0.039165   |   0.0 |  0.03
Output  | 0.00014317 | 0.00014317 | 0.00014317 |   0.0 |  0.00
Modify  | 13.803     | 13.803     | 13.803     |   0.0 |  9.24
Other   |            | 0.02359    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         447925 ave      447925 max      447925 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 447925
Ave neighs/atom = 111.98125
Neighbor list builds = 4
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) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -362377.28     -15714.166     -365873.17     -15865.762      293.27259      293.27259      160496.87      160496.87     -429.34552     -435.03435    
      5000  -362243.26     -15708.355     -365719.19     -15859.085      291.59834      291.59834      160409.07      160409.07      306.41831      310.47835    
Loop time of 147.554 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.586 ns/day, 40.987 hours/ns, 6.777 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    | 133.59     | 133.59     | 133.59     |   0.0 | 90.54
Neigh   | 0.15044    | 0.15044    | 0.15044    |   0.0 |  0.10
Comm    | 0.037965   | 0.037965   | 0.037965   |   0.0 |  0.03
Output  | 9.3345e-05 | 9.3345e-05 | 9.3345e-05 |   0.0 |  0.00
Modify  | 13.749     | 13.749     | 13.749     |   0.0 |  9.32
Other   |            | 0.02227    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         447646 ave      447646 max      447646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 447646
Ave neighs/atom = 111.9115
Neighbor list builds = 4
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 = 296.649885488351, Press = -1.35526431709876
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -362243.26     -15708.355     -365719.19     -15859.085      291.59834      291.59834      160409.07      160409.07      306.41831      310.47835    
      6000  -362316.45     -15711.528     -365740.09     -15859.991      287.21225      287.21225      160497.31      160497.31     -476.83419     -483.15225    
Loop time of 147.258 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.587 ns/day, 40.905 hours/ns, 6.791 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    | 133.28     | 133.28     | 133.28     |   0.0 | 90.51
Neigh   | 0.18991    | 0.18991    | 0.18991    |   0.0 |  0.13
Comm    | 0.038797   | 0.038797   | 0.038797   |   0.0 |  0.03
Output  | 8.1684e-05 | 8.1684e-05 | 8.1684e-05 |   0.0 |  0.00
Modify  | 13.725     | 13.725     | 13.725     |   0.0 |  9.32
Other   |            | 0.02192    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         447658 ave      447658 max      447658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 447658
Ave neighs/atom = 111.9145
Neighbor list builds = 5
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.44943917315, Press = 4.19969859988545
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -362316.45     -15711.528     -365740.09     -15859.991      287.21225      287.21225      160497.31      160497.31     -476.83419     -483.15225    
      7000  -362218.93     -15707.299     -365800.53     -15862.612      300.46346      300.46346      160716.91      160716.91     -687.96538     -697.08092    
Loop time of 148.306 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.583 ns/day, 41.196 hours/ns, 6.743 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    | 134.39     | 134.39     | 134.39     |   0.0 | 90.62
Neigh   | 0.15044    | 0.15044    | 0.15044    |   0.0 |  0.10
Comm    | 0.038724   | 0.038724   | 0.038724   |   0.0 |  0.03
Output  | 7.96e-05   | 7.96e-05   | 7.96e-05   |   0.0 |  0.00
Modify  | 13.703     | 13.703     | 13.703     |   0.0 |  9.24
Other   |            | 0.02206    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         447553 ave      447553 max      447553 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 447553
Ave neighs/atom = 111.88825
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.464722739538, Press = -6.66945373390517
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -362218.93     -15707.299     -365800.53     -15862.612      300.46346      300.46346      160716.91      160716.91     -687.96538     -697.08092    
      8000  -362280        -15709.948     -365724.27     -15859.305      288.94221      288.94221      160499.95      160499.95      154.55871      156.60661    
Loop time of 147.933 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.584 ns/day, 41.092 hours/ns, 6.760 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    | 134.04     | 134.04     | 134.04     |   0.0 | 90.61
Neigh   | 0.15109    | 0.15109    | 0.15109    |   0.0 |  0.10
Comm    | 0.038182   | 0.038182   | 0.038182   |   0.0 |  0.03
Output  | 8.7224e-05 | 8.7224e-05 | 8.7224e-05 |   0.0 |  0.00
Modify  | 13.677     | 13.677     | 13.677     |   0.0 |  9.25
Other   |            | 0.02188    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         447023 ave      447023 max      447023 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 447023
Ave neighs/atom = 111.75575
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.238536187791, Press = -3.30195720966611
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -362280        -15709.948     -365724.27     -15859.305      288.94221      288.94221      160499.95      160499.95      154.55871      156.60661    
      9000  -362222.64     -15707.46      -365689.08     -15857.779      290.80232      290.80232      160586.99      160586.99     -43.431019     -44.00648     
Loop time of 147.548 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.586 ns/day, 40.986 hours/ns, 6.777 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    | 133.71     | 133.71     | 133.71     |   0.0 | 90.62
Neigh   | 0.15169    | 0.15169    | 0.15169    |   0.0 |  0.10
Comm    | 0.03674    | 0.03674    | 0.03674    |   0.0 |  0.02
Output  | 7.5312e-05 | 7.5312e-05 | 7.5312e-05 |   0.0 |  0.00
Modify  | 13.626     | 13.626     | 13.626     |   0.0 |  9.23
Other   |            | 0.02107    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         447051 ave      447051 max      447051 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 447051
Ave neighs/atom = 111.76275
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.308367653431, Press = -4.64804845345524
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -362222.64     -15707.46      -365689.08     -15857.779      290.80232      290.80232      160586.99      160586.99     -43.431019     -44.00648     
     10000  -362381.67     -15714.357     -365783.36     -15861.868      285.37038      285.37038      160565.93      160565.93      422.40329      428.00013    
Loop time of 142.686 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.606 ns/day, 39.635 hours/ns, 7.008 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    | 128.88     | 128.88     | 128.88     |   0.0 | 90.33
Neigh   | 0.15078    | 0.15078    | 0.15078    |   0.0 |  0.11
Comm    | 0.035683   | 0.035683   | 0.035683   |   0.0 |  0.03
Output  | 7.422e-05  | 7.422e-05  | 7.422e-05  |   0.0 |  0.00
Modify  | 13.597     | 13.597     | 13.597     |   0.0 |  9.53
Other   |            | 0.02087    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         447380 ave      447380 max      447380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 447380
Ave neighs/atom = 111.845
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.29091723718, Press = -0.653238095647225
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -362381.67     -15714.357     -365783.36     -15861.868      285.37038      285.37038      160565.93      160565.93      422.40329      428.00013    
     11000  -362277.52     -15709.84      -365836.5      -15864.172      298.56529      298.56529      160636.79      160636.79     -3.3308599     -3.3749938    
Loop time of 140.21 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.616 ns/day, 38.947 hours/ns, 7.132 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    | 126.48     | 126.48     | 126.48     |   0.0 | 90.21
Neigh   | 0.15062    | 0.15062    | 0.15062    |   0.0 |  0.11
Comm    | 0.034845   | 0.034845   | 0.034845   |   0.0 |  0.02
Output  | 6.9901e-05 | 6.9901e-05 | 6.9901e-05 |   0.0 |  0.00
Modify  | 13.528     | 13.528     | 13.528     |   0.0 |  9.65
Other   |            | 0.0194     |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         447599 ave      447599 max      447599 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 447599
Ave neighs/atom = 111.89975
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.276392237916, Press = -1.67525942926587
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -362277.52     -15709.84      -365836.5      -15864.172      298.56529      298.56529      160636.79      160636.79     -3.3308599     -3.3749938    
     12000  -362202.26     -15706.577     -365749.94     -15860.418      297.6175       297.6175       160354.81      160354.81      990.32184      1003.4436    
Loop time of 140.314 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.616 ns/day, 38.976 hours/ns, 7.127 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    | 126.55     | 126.55     | 126.55     |   0.0 | 90.19
Neigh   | 0.15059    | 0.15059    | 0.15059    |   0.0 |  0.11
Comm    | 0.034754   | 0.034754   | 0.034754   |   0.0 |  0.02
Output  | 6.0083e-05 | 6.0083e-05 | 6.0083e-05 |   0.0 |  0.00
Modify  | 13.56      | 13.56      | 13.56      |   0.0 |  9.66
Other   |            | 0.01947    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         447661 ave      447661 max      447661 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 447661
Ave neighs/atom = 111.91525
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.36222741093, Press = -2.13555066159492
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -362202.26     -15706.577     -365749.94     -15860.418      297.6175       297.6175       160354.81      160354.81      990.32184      1003.4436    
     13000  -362411.46     -15715.648     -365849.14     -15864.72       288.38924      288.38924      160572.69      160572.69      598.39731      606.32607    
Loop time of 140.456 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.615 ns/day, 39.015 hours/ns, 7.120 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    | 126.66     | 126.66     | 126.66     |   0.0 | 90.17
Neigh   | 0.18839    | 0.18839    | 0.18839    |   0.0 |  0.13
Comm    | 0.034793   | 0.034793   | 0.034793   |   0.0 |  0.02
Output  | 7.7937e-05 | 7.7937e-05 | 7.7937e-05 |   0.0 |  0.00
Modify  | 13.558     | 13.558     | 13.558     |   0.0 |  9.65
Other   |            | 0.01915    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         447842 ave      447842 max      447842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 447842
Ave neighs/atom = 111.9605
Neighbor list builds = 5
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.180813995588, Press = 1.87710592484282
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -362411.46     -15715.648     -365849.14     -15864.72       288.38924      288.38924      160572.69      160572.69      598.39731      606.32607    
     14000  -362326.78     -15711.976     -365765.47     -15861.092      288.47452      288.47452      160558.83      160558.83     -62.44999      -63.277453    
Loop time of 140.323 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.616 ns/day, 38.979 hours/ns, 7.126 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    | 126.57     | 126.57     | 126.57     |   0.0 | 90.20
Neigh   | 0.15054    | 0.15054    | 0.15054    |   0.0 |  0.11
Comm    | 0.034452   | 0.034452   | 0.034452   |   0.0 |  0.02
Output  | 7.8457e-05 | 7.8457e-05 | 7.8457e-05 |   0.0 |  0.00
Modify  | 13.548     | 13.548     | 13.548     |   0.0 |  9.65
Other   |            | 0.01922    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         447522 ave      447522 max      447522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 447522
Ave neighs/atom = 111.8805
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.077324090549, Press = 1.12255364500402
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -362326.78     -15711.976     -365765.47     -15861.092      288.47452      288.47452      160558.83      160558.83     -62.44999      -63.277453    
     15000  -362185.08     -15705.831     -365746.04     -15860.249      298.73182      298.73182      160657.57      160657.57     -276.20551     -279.86523    
Loop time of 140.223 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.616 ns/day, 38.951 hours/ns, 7.132 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    | 126.47     | 126.47     | 126.47     |   0.0 | 90.19
Neigh   | 0.15034    | 0.15034    | 0.15034    |   0.0 |  0.11
Comm    | 0.034444   | 0.034444   | 0.034444   |   0.0 |  0.02
Output  | 7.5512e-05 | 7.5512e-05 | 7.5512e-05 |   0.0 |  0.00
Modify  | 13.546     | 13.546     | 13.546     |   0.0 |  9.66
Other   |            | 0.01913    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         447142 ave      447142 max      447142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 447142
Ave neighs/atom = 111.7855
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.187675273597, Press = 0.689982169149399
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -362185.08     -15705.831     -365746.04     -15860.249      298.73182      298.73182      160657.57      160657.57     -276.20551     -279.86523    
     16000  -362226.13     -15707.612     -365734.7      -15859.758      294.33683      294.33683      160709.7       160709.7      -742.77408     -752.61584    
Loop time of 140.258 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.616 ns/day, 38.960 hours/ns, 7.130 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    | 126.5      | 126.5      | 126.5      |   0.0 | 90.19
Neigh   | 0.15014    | 0.15014    | 0.15014    |   0.0 |  0.11
Comm    | 0.034481   | 0.034481   | 0.034481   |   0.0 |  0.02
Output  | 7.431e-05  | 7.431e-05  | 7.431e-05  |   0.0 |  0.00
Modify  | 13.554     | 13.554     | 13.554     |   0.0 |  9.66
Other   |            | 0.01917    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         447591 ave      447591 max      447591 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 447591
Ave neighs/atom = 111.89775
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.123567379165, Press = 0.309590091841824
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -362226.13     -15707.612     -365734.7      -15859.758      294.33683      294.33683      160709.7       160709.7      -742.77408     -752.61584    
     17000  -362305.49     -15711.053     -365737.94     -15859.898      287.95057      287.95057      160751.23      160751.23     -888.97024     -900.74909    
Loop time of 140.45 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.615 ns/day, 39.014 hours/ns, 7.120 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    | 126.68     | 126.68     | 126.68     |   0.0 | 90.20
Neigh   | 0.15097    | 0.15097    | 0.15097    |   0.0 |  0.11
Comm    | 0.034597   | 0.034597   | 0.034597   |   0.0 |  0.02
Output  | 8.1173e-05 | 8.1173e-05 | 8.1173e-05 |   0.0 |  0.00
Modify  | 13.561     | 13.561     | 13.561     |   0.0 |  9.66
Other   |            | 0.01929    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         447454 ave      447454 max      447454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 447454
Ave neighs/atom = 111.8635
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.095297855845, Press = -1.78126942788956
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -362305.49     -15711.053     -365737.94     -15859.898      287.95057      287.95057      160751.23      160751.23     -888.97024     -900.74909    
     18000  -362261.34     -15709.138     -365796.42     -15862.434      296.56083      296.56083      160644.08      160644.08      403.7445       409.09411    
Loop time of 140.393 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.615 ns/day, 38.998 hours/ns, 7.123 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    | 126.65     | 126.65     | 126.65     |   0.0 | 90.21
Neigh   | 0.15052    | 0.15052    | 0.15052    |   0.0 |  0.11
Comm    | 0.034466   | 0.034466   | 0.034466   |   0.0 |  0.02
Output  | 7.1735e-05 | 7.1735e-05 | 7.1735e-05 |   0.0 |  0.00
Modify  | 13.539     | 13.539     | 13.539     |   0.0 |  9.64
Other   |            | 0.01925    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         447104 ave      447104 max      447104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 447104
Ave neighs/atom = 111.776
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.167478515155, Press = -0.239315940602238
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -362261.34     -15709.138     -365796.42     -15862.434      296.56083      296.56083      160644.08      160644.08      403.7445       409.09411    
     19000  -362350.77     -15713.016     -365803.95     -15862.761      289.69033      289.69033      160643.88      160643.88      61.358046      62.17104     
Loop time of 140.48 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.615 ns/day, 39.022 hours/ns, 7.118 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    | 126.7      | 126.7      | 126.7      |   0.0 | 90.19
Neigh   | 0.1508     | 0.1508     | 0.1508     |   0.0 |  0.11
Comm    | 0.034316   | 0.034316   | 0.034316   |   0.0 |  0.02
Output  | 7.98e-05   | 7.98e-05   | 7.98e-05   |   0.0 |  0.00
Modify  | 13.58      | 13.58      | 13.58      |   0.0 |  9.67
Other   |            | 0.01924    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         447383 ave      447383 max      447383 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 447383
Ave neighs/atom = 111.84575
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.068708029524, Press = -0.822846407546844
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 301 | 301 | 301 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -362350.77     -15713.016     -365803.95     -15862.761      289.69033      289.69033      160643.88      160643.88      61.358046      62.17104     
     20000  -362363.79     -15713.581     -365775.44     -15861.524      286.2057       286.2057       160627.84      160627.84      191.31209      193.84698    
Loop time of 140.493 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.615 ns/day, 39.026 hours/ns, 7.118 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    | 126.71     | 126.71     | 126.71     |   0.0 | 90.19
Neigh   | 0.15105    | 0.15105    | 0.15105    |   0.0 |  0.11
Comm    | 0.034489   | 0.034489   | 0.034489   |   0.0 |  0.02
Output  | 7.8918e-05 | 7.8918e-05 | 7.8918e-05 |   0.0 |  0.00
Modify  | 13.574     | 13.574     | 13.574     |   0.0 |  9.66
Other   |            | 0.01928    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         447335 ave      447335 max      447335 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 447335
Ave neighs/atom = 111.83375
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
160584.439525499

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0