# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 2.863657310605049*${_u_distance}
variable latticeconst_converted equal 2.863657310605049*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.86365731060505
Lattice spacing in x,y,z = 2.8636573 2.8636573 2.8636573
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.636573 28.636573 28.636573)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

kim_interactions Fe
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_ChoiKimSeol_2017_CoFe__MO_179158257180_000
pair_coeff * * Fe
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23483.5168277961    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.5168277961/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.5168277961/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.5168277961/(1*1*${_u_distance})
variable      V0_metal equal 23483.5168277961/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23483.5168277961*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23483.5168277961 Angstroms^3

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

variable temp_converted equal 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*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 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 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8493.9171   -8493.9171        -8580        -8580       333.15       333.15    23483.517    23483.517      3915.39      3915.39 
    1000   -8403.1264   -8403.1264   -8485.9288   -8485.9288    320.45388    320.45388    23773.247    23773.247   -763.85435   -763.85435 
Loop time of 35.8966 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.407 ns/day, 9.971 hours/ns, 27.858 timesteps/s
75.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.779     | 35.779     | 35.779     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024893   | 0.024893   | 0.024893   |   0.0 |  0.07
Output  | 4.14e-05   | 4.14e-05   | 4.14e-05   |   0.0 |  0.00
Modify  | 0.082324   | 0.082324   | 0.082324   |   0.0 |  0.23
Other   |            | 0.01038    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128000.0 ave      128000 max      128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64.000000
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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8403.1264   -8403.1264   -8485.9288   -8485.9288    320.45388    320.45388    23773.247    23773.247   -763.85435   -763.85435 
    2000   -8404.0143   -8404.0143   -8489.8707   -8489.8707    332.27342    332.27342    23787.658    23787.658   -2195.6514   -2195.6514 
Loop time of 35.7767 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.415 ns/day, 9.938 hours/ns, 27.951 timesteps/s
79.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.64      | 35.64      | 35.64      |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044796   | 0.044796   | 0.044796   |   0.0 |  0.13
Output  | 3.95e-05   | 3.95e-05   | 3.95e-05   |   0.0 |  0.00
Modify  | 0.081364   | 0.081364   | 0.081364   |   0.0 |  0.23
Other   |            | 0.01032    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128066.0 ave      128066 max      128066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128066
Ave neighs/atom = 64.033000
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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8404.0143   -8404.0143   -8489.8707   -8489.8707    332.27342    332.27342    23787.658    23787.658   -2195.6514   -2195.6514 
    3000   -8404.9819   -8404.9819   -8485.3213   -8485.3213     310.9218     310.9218    23731.645    23731.645    2250.2629    2250.2629 
Loop time of 35.7799 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.415 ns/day, 9.939 hours/ns, 27.949 timesteps/s
80.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.623     | 35.623     | 35.623     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024696   | 0.024696   | 0.024696   |   0.0 |  0.07
Output  | 3.9e-05    | 3.9e-05    | 3.9e-05    |   0.0 |  0.00
Modify  | 0.10148    | 0.10148    | 0.10148    |   0.0 |  0.28
Other   |            | 0.03033    |            |       |  0.08

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4117.00 ave        4117 max        4117 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128084.0 ave      128084 max      128084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128084
Ave neighs/atom = 64.042000
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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8404.9819   -8404.9819   -8485.3213   -8485.3213     310.9218     310.9218    23731.645    23731.645    2250.2629    2250.2629 
    4000    -8403.135    -8403.135   -8489.6566   -8489.6566    334.84782    334.84782     23733.79     23733.79    1535.4215    1535.4215 
Loop time of 35.1816 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.456 ns/day, 9.773 hours/ns, 28.424 timesteps/s
82.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.023     | 35.023     | 35.023     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045176   | 0.045176   | 0.045176   |   0.0 |  0.13
Output  | 3.96e-05   | 3.96e-05   | 3.96e-05   |   0.0 |  0.00
Modify  | 0.10245    | 0.10245    | 0.10245    |   0.0 |  0.29
Other   |            | 0.01047    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4117.00 ave        4117 max        4117 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128122.0 ave      128122 max      128122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128122
Ave neighs/atom = 64.061000
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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -8403.135    -8403.135   -8489.6566   -8489.6566    334.84782    334.84782     23733.79     23733.79    1535.4215    1535.4215 
    5000    -8405.012    -8405.012   -8492.2545   -8492.2545     337.6375     337.6375     23774.85     23774.85   -1540.6612   -1540.6612 
Loop time of 34.9818 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.470 ns/day, 9.717 hours/ns, 28.586 timesteps/s
82.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.827     | 34.827     | 34.827     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025243   | 0.025243   | 0.025243   |   0.0 |  0.07
Output  | 2.88e-05   | 2.88e-05   | 2.88e-05   |   0.0 |  0.00
Modify  | 0.11866    | 0.11866    | 0.11866    |   0.0 |  0.34
Other   |            | 0.01046    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128104.0 ave      128104 max      128104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128104
Ave neighs/atom = 64.052000
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 = 332.519343759034, Press = -163.30945040844
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -8405.012    -8405.012   -8492.2545   -8492.2545     337.6375     337.6375     23774.85     23774.85   -1540.6612   -1540.6612 
    6000    -8402.599    -8402.599   -8492.8722   -8492.8722    349.36679    349.36679    23765.778    23765.778   -949.15168   -949.15168 
Loop time of 37.3813 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.311 ns/day, 10.384 hours/ns, 26.751 timesteps/s
76.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.261     | 37.261     | 37.261     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024883   | 0.024883   | 0.024883   |   0.0 |  0.07
Output  | 3.11e-05   | 3.11e-05   | 3.11e-05   |   0.0 |  0.00
Modify  | 0.085266   | 0.085266   | 0.085266   |   0.0 |  0.23
Other   |            | 0.01035    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128050.0 ave      128050 max      128050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128050
Ave neighs/atom = 64.025000
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 = 331.816616502712, Press = 17.2456324425563
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -8402.599    -8402.599   -8492.8722   -8492.8722    349.36679    349.36679    23765.778    23765.778   -949.15168   -949.15168 
    7000   -8407.1418   -8407.1418   -8491.9162   -8491.9162    328.08586    328.08586    23743.693    23743.693     566.2954     566.2954 
Loop time of 33.7989 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.556 ns/day, 9.389 hours/ns, 29.587 timesteps/s
85.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.676     | 33.676     | 33.676     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024866   | 0.024866   | 0.024866   |   0.0 |  0.07
Output  | 2.96e-05   | 2.96e-05   | 2.96e-05   |   0.0 |  0.00
Modify  | 0.08717    | 0.08717    | 0.08717    |   0.0 |  0.26
Other   |            | 0.01055    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128064.0 ave      128064 max      128064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128064
Ave neighs/atom = 64.032000
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 = 332.353620474752, Press = 21.1891086669774
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8407.1418   -8407.1418   -8491.9162   -8491.9162    328.08586    328.08586    23743.693    23743.693     566.2954     566.2954 
    8000   -8402.6261   -8402.6261    -8490.486    -8490.486    340.02677    340.02677    23723.973    23723.973    2283.5886    2283.5886 
Loop time of 34.2348 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.524 ns/day, 9.510 hours/ns, 29.210 timesteps/s
83.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.094     | 34.094     | 34.094     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025106   | 0.025106   | 0.025106   |   0.0 |  0.07
Output  | 3.01e-05   | 3.01e-05   | 3.01e-05   |   0.0 |  0.00
Modify  | 0.085484   | 0.085484   | 0.085484   |   0.0 |  0.25
Other   |            | 0.03053    |            |       |  0.09

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128082.0 ave      128082 max      128082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128082
Ave neighs/atom = 64.041000
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 = 332.332853584671, Press = -19.8603997668285
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8402.6261   -8402.6261    -8490.486    -8490.486    340.02677    340.02677    23723.973    23723.973    2283.5886    2283.5886 
    9000   -8405.9591   -8405.9591   -8488.7146   -8488.7146    320.27237    320.27237    23786.944    23786.944   -1999.6373   -1999.6373 
Loop time of 33.8627 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.551 ns/day, 9.406 hours/ns, 29.531 timesteps/s
85.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.702     | 33.702     | 33.702     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024826   | 0.024826   | 0.024826   |   0.0 |  0.07
Output  | 2.9e-05    | 2.9e-05    | 2.9e-05    |   0.0 |  0.00
Modify  | 0.12565    | 0.12565    | 0.12565    |   0.0 |  0.37
Other   |            | 0.01041    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128086.0 ave      128086 max      128086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128086
Ave neighs/atom = 64.043000
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 = 332.016632215246, Press = -14.6797947573361
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8405.9591   -8405.9591   -8488.7146   -8488.7146    320.27237    320.27237    23786.944    23786.944   -1999.6373   -1999.6373 
   10000   -8402.0887   -8402.0887   -8488.3251   -8488.3251    333.74357    333.74357    23778.779    23778.779   -1274.6791   -1274.6791 
Loop time of 33.729 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.562 ns/day, 9.369 hours/ns, 29.648 timesteps/s
85.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.608     | 33.608     | 33.608     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025093   | 0.025093   | 0.025093   |   0.0 |  0.07
Output  | 2.61e-05   | 2.61e-05   | 2.61e-05   |   0.0 |  0.00
Modify  | 0.085839   | 0.085839   | 0.085839   |   0.0 |  0.25
Other   |            | 0.01043    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128002.0 ave      128002 max      128002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128002
Ave neighs/atom = 64.001000
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 = 332.654318201828, Press = 9.766965281494
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8402.0887   -8402.0887   -8488.3251   -8488.3251    333.74357    333.74357    23778.779    23778.779   -1274.6791   -1274.6791 
   11000   -8405.6101   -8405.6101   -8491.8451   -8491.8451    333.73824    333.73824    23739.508    23739.508    852.35622    852.35622 
Loop time of 37.0368 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.333 ns/day, 10.288 hours/ns, 27.000 timesteps/s
77.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.9       | 36.9       | 36.9       |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02488    | 0.02488    | 0.02488    |   0.0 |  0.07
Output  | 2.82e-05   | 2.82e-05   | 2.82e-05   |   0.0 |  0.00
Modify  | 0.10165    | 0.10165    | 0.10165    |   0.0 |  0.27
Other   |            | 0.01058    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128026.0 ave      128026 max      128026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128026
Ave neighs/atom = 64.013000
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 = 333.306984957734, Press = 3.16419737984609
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8405.6101   -8405.6101   -8491.8451   -8491.8451    333.73824    333.73824    23739.508    23739.508    852.35622    852.35622 
   12000   -8401.4236   -8401.4236   -8487.3992   -8487.3992    332.73434    332.73434    23758.118    23758.118     365.9445     365.9445 
Loop time of 36.1774 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.388 ns/day, 10.049 hours/ns, 27.642 timesteps/s
79.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.995     | 35.995     | 35.995     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025354   | 0.025354   | 0.025354   |   0.0 |  0.07
Output  | 3e-05      | 3e-05      | 3e-05      |   0.0 |  0.00
Modify  | 0.1268     | 0.1268     | 0.1268     |   0.0 |  0.35
Other   |            | 0.03064    |            |       |  0.08

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128056.0 ave      128056 max      128056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128056
Ave neighs/atom = 64.028000
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 = 333.29291761014, Press = -1.20930082427052
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8401.4236   -8401.4236   -8487.3992   -8487.3992    332.73434    332.73434    23758.118    23758.118     365.9445     365.9445 
   13000   -8403.1827   -8403.1827   -8489.0772   -8489.0772    332.42044    332.42044    23757.942    23757.942    150.99855    150.99855 
Loop time of 34.1403 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.531 ns/day, 9.483 hours/ns, 29.291 timesteps/s
83.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34         | 34         | 34         |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024932   | 0.024932   | 0.024932   |   0.0 |  0.07
Output  | 2.28e-05   | 2.28e-05   | 2.28e-05   |   0.0 |  0.00
Modify  | 0.10519    | 0.10519    | 0.10519    |   0.0 |  0.31
Other   |            | 0.0104     |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128052.0 ave      128052 max      128052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128052
Ave neighs/atom = 64.026000
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 = 333.706322054055, Press = -0.210169499789551
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8403.1827   -8403.1827   -8489.0772   -8489.0772    332.42044    332.42044    23757.942    23757.942    150.99855    150.99855 
   14000   -8401.2659   -8401.2659   -8487.2979   -8487.2979    332.95266    332.95266    23768.405    23768.405   -407.72676   -407.72676 
Loop time of 34.5902 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.498 ns/day, 9.608 hours/ns, 28.910 timesteps/s
83.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.449     | 34.449     | 34.449     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024848   | 0.024848   | 0.024848   |   0.0 |  0.07
Output  | 2.34e-05   | 2.34e-05   | 2.34e-05   |   0.0 |  0.00
Modify  | 0.10574    | 0.10574    | 0.10574    |   0.0 |  0.31
Other   |            | 0.01056    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128046.0 ave      128046 max      128046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128046
Ave neighs/atom = 64.023000
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 = 333.719095346816, Press = -2.11478988408582
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8401.2659   -8401.2659   -8487.2979   -8487.2979    332.95266    332.95266    23768.405    23768.405   -407.72676   -407.72676 
   15000   -8405.1831   -8405.1831   -8491.4674   -8491.4674    333.92926    333.92926    23757.829    23757.829   -244.60422   -244.60422 
Loop time of 36.2736 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.382 ns/day, 10.076 hours/ns, 27.568 timesteps/s
79.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.132     | 36.132     | 36.132     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02503    | 0.02503    | 0.02503    |   0.0 |  0.07
Output  | 2.98e-05   | 2.98e-05   | 2.98e-05   |   0.0 |  0.00
Modify  | 0.10592    | 0.10592    | 0.10592    |   0.0 |  0.29
Other   |            | 0.01048    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128068.0 ave      128068 max      128068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128068
Ave neighs/atom = 64.034000
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 = 333.967966655784, Press = 2.69845939147625
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8405.1831   -8405.1831   -8491.4674   -8491.4674    333.92926    333.92926    23757.829    23757.829   -244.60422   -244.60422 
   16000   -8402.3241   -8402.3241   -8488.0377   -8488.0377     331.7206     331.7206    23741.855    23741.855    1372.5375    1372.5375 
Loop time of 36.3974 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.374 ns/day, 10.110 hours/ns, 27.474 timesteps/s
80.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.253     | 36.253     | 36.253     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025675   | 0.025675   | 0.025675   |   0.0 |  0.07
Output  | 3.11e-05   | 3.11e-05   | 3.11e-05   |   0.0 |  0.00
Modify  | 0.10791    | 0.10791    | 0.10791    |   0.0 |  0.30
Other   |            | 0.01073    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128054.0 ave      128054 max      128054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128054
Ave neighs/atom = 64.027000
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 = 333.940951705266, Press = 0.688345730699631
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8402.3241   -8402.3241   -8488.0377   -8488.0377     331.7206     331.7206    23741.855    23741.855    1372.5375    1372.5375 
   17000   -8405.4035   -8405.4035   -8490.9863   -8490.9863    331.21448    331.21448    23753.263    23753.263   -24.249187   -24.249187 
Loop time of 34.8608 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.478 ns/day, 9.684 hours/ns, 28.685 timesteps/s
82.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.703     | 34.703     | 34.703     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050783   | 0.050783   | 0.050783   |   0.0 |  0.15
Output  | 2.73e-05   | 2.73e-05   | 2.73e-05   |   0.0 |  0.00
Modify  | 0.096263   | 0.096263   | 0.096263   |   0.0 |  0.28
Other   |            | 0.01059    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128084.0 ave      128084 max      128084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128084
Ave neighs/atom = 64.042000
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 = 333.667003094177, Press = -4.70421545642991
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8405.4035   -8405.4035   -8490.9863   -8490.9863    331.21448    331.21448    23753.263    23753.263   -24.249187   -24.249187 
   18000   -8403.7803   -8403.7803   -8489.9309   -8489.9309    333.41164    333.41164    23790.507    23790.507   -2290.1453   -2290.1453 
Loop time of 33.7873 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.557 ns/day, 9.385 hours/ns, 29.597 timesteps/s
84.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.647     | 33.647     | 33.647     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024738   | 0.024738   | 0.024738   |   0.0 |  0.07
Output  | 2.78e-05   | 2.78e-05   | 2.78e-05   |   0.0 |  0.00
Modify  | 0.10497    | 0.10497    | 0.10497    |   0.0 |  0.31
Other   |            | 0.01042    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128098.0 ave      128098 max      128098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128098
Ave neighs/atom = 64.049000
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 = 333.54788666671, Press = -2.1789207706055
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8403.7803   -8403.7803   -8489.9309   -8489.9309    333.41164    333.41164    23790.507    23790.507   -2290.1453   -2290.1453 
   19000   -8403.7993   -8403.7993   -8491.5227   -8491.5227    339.49863    339.49863    23752.447    23752.447    127.40782    127.40782 
Loop time of 36.3594 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.376 ns/day, 10.100 hours/ns, 27.503 timesteps/s
78.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.218     | 36.218     | 36.218     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025357   | 0.025357   | 0.025357   |   0.0 |  0.07
Output  | 2.3e-05    | 2.3e-05    | 2.3e-05    |   0.0 |  0.00
Modify  | 0.085558   | 0.085558   | 0.085558   |   0.0 |  0.24
Other   |            | 0.0304     |            |       |  0.08

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128042.0 ave      128042 max      128042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128042
Ave neighs/atom = 64.021000
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 = 333.470741309456, Press = 5.52282910361904
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8403.7993   -8403.7993   -8491.5227   -8491.5227    339.49863    339.49863    23752.447    23752.447    127.40782    127.40782 
   20000   -8399.0544   -8399.0544   -8487.9816   -8487.9816    344.15749    344.15749    23725.678    23725.678    2674.1131    2674.1131 
Loop time of 35.1413 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.459 ns/day, 9.761 hours/ns, 28.457 timesteps/s
82.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.98      | 34.98      | 34.98      |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043225   | 0.043225   | 0.043225   |   0.0 |  0.12
Output  | 2.83e-05   | 2.83e-05   | 2.83e-05   |   0.0 |  0.00
Modify  | 0.087327   | 0.087327   | 0.087327   |   0.0 |  0.25
Other   |            | 0.03058    |            |       |  0.09

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128060.0 ave      128060 max      128060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128060
Ave neighs/atom = 64.030000
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 = 333.597340169569, Press = -2.47459177850544
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8399.0544   -8399.0544   -8487.9816   -8487.9816    344.15749    344.15749    23725.678    23725.678    2674.1131    2674.1131 
   21000   -8405.7808   -8405.7808   -8491.4858   -8491.4858    331.68723    331.68723     23778.07     23778.07   -1826.4054   -1826.4054 
Loop time of 34.704 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.490 ns/day, 9.640 hours/ns, 28.815 timesteps/s
82.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.58      | 34.58      | 34.58      |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024928   | 0.024928   | 0.024928   |   0.0 |  0.07
Output  | 5.18e-05   | 5.18e-05   | 5.18e-05   |   0.0 |  0.00
Modify  | 0.088587   | 0.088587   | 0.088587   |   0.0 |  0.26
Other   |            | 0.01051    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128100.0 ave      128100 max      128100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128100
Ave neighs/atom = 64.050000
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 = 333.607780929598, Press = -2.43554084016359
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8405.7808   -8405.7808   -8491.4858   -8491.4858    331.68723    331.68723     23778.07     23778.07   -1826.4054   -1826.4054 
   22000   -8403.1913   -8403.1913   -8490.6244   -8490.6244     338.3754     338.3754    23769.366    23769.366   -903.72602   -903.72602 
Loop time of 33.4051 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.586 ns/day, 9.279 hours/ns, 29.936 timesteps/s
84.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.245     | 33.245     | 33.245     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045191   | 0.045191   | 0.045191   |   0.0 |  0.14
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.10457    | 0.10457    | 0.10457    |   0.0 |  0.31
Other   |            | 0.01043    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128044.0 ave      128044 max      128044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128044
Ave neighs/atom = 64.022000
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 = 333.557331882191, Press = 1.01017652867374
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8403.1913   -8403.1913   -8490.6244   -8490.6244     338.3754     338.3754    23769.366    23769.366   -903.72602   -903.72602 
   23000    -8404.055    -8404.055   -8490.2126   -8490.2126    333.43889    333.43889    23744.397    23744.397    779.79237    779.79237 
Loop time of 34.3428 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.516 ns/day, 9.540 hours/ns, 29.118 timesteps/s
83.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.181     | 34.181     | 34.181     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025059   | 0.025059   | 0.025059   |   0.0 |  0.07
Output  | 2.99e-05   | 2.99e-05   | 2.99e-05   |   0.0 |  0.00
Modify  | 0.12646    | 0.12646    | 0.12646    |   0.0 |  0.37
Other   |            | 0.01039    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128030.0 ave      128030 max      128030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128030
Ave neighs/atom = 64.015000
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 = 333.358775178523, Press = 0.363254468670166
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -8404.055    -8404.055   -8490.2126   -8490.2126    333.43889    333.43889    23744.397    23744.397    779.79237    779.79237 
   24000   -8406.9182   -8406.9182   -8492.2909   -8492.2909    330.40096    330.40096    23752.591    23752.591   -143.85465   -143.85465 
Loop time of 35.0135 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.468 ns/day, 9.726 hours/ns, 28.560 timesteps/s
81.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.854     | 34.854     | 34.854     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024984   | 0.024984   | 0.024984   |   0.0 |  0.07
Output  | 3.01e-05   | 3.01e-05   | 3.01e-05   |   0.0 |  0.00
Modify  | 0.1237     | 0.1237     | 0.1237     |   0.0 |  0.35
Other   |            | 0.01034    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128070.0 ave      128070 max      128070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128070
Ave neighs/atom = 64.035000
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 = 333.270336488257, Press = -3.54334913313264
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8406.9182   -8406.9182   -8492.2909   -8492.2909    330.40096    330.40096    23752.591    23752.591   -143.85465   -143.85465 
   25000   -8401.2918   -8401.2918   -8488.8914   -8488.8914     339.0196     339.0196    23813.539    23813.539   -3841.8509   -3841.8509 
Loop time of 35.1878 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.455 ns/day, 9.774 hours/ns, 28.419 timesteps/s
82.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.066     | 35.066     | 35.066     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024994   | 0.024994   | 0.024994   |   0.0 |  0.07
Output  | 3.01e-05   | 3.01e-05   | 3.01e-05   |   0.0 |  0.00
Modify  | 0.085842   | 0.085842   | 0.085842   |   0.0 |  0.24
Other   |            | 0.0105     |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128078.0 ave      128078 max      128078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128078
Ave neighs/atom = 64.039000
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
23757.1956987468

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0