# 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 4.032082714140415*${_u_distance}
variable latticeconst_converted equal 4.032082714140415*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.03208271414042
Lattice spacing in x,y,z = 4.03208 4.03208 4.03208
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.3208 40.3208 40.3208)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00066185 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

kim_interactions Al
#=== BEGIN kim_interactions ==================================
pair_style kim EAM_ErcolessiAdams_1994_Al__MO_324507536345_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1146)
pair_coeff * * Al 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 65552.3549080547    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65552.3549080547/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65552.3549080547/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 65552.3549080547/(1*1*${_u_distance})
variable      V0_metal equal 65552.3549080547/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 65552.3549080547*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 65552.3549080547 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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 = 7.55805
  ghost atom cutoff = 7.55805
  binsize = 3.77903, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.55805
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13309.144   -13309.144       -13440       -13440       253.15       253.15    65552.355    65552.355    2132.1713    2132.1713 
    1000   -13172.173   -13172.173    -13311.73    -13311.73    269.98247    269.98247    66372.894    66372.894   -73.500078   -73.500078 
Loop time of 16.17 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.343 ns/day, 4.492 hours/ns, 61.843 timesteps/s
81.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.904     | 15.904     | 15.904     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037163   | 0.037163   | 0.037163   |   0.0 |  0.23
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.21215    | 0.21215    | 0.21215    |   0.0 |  1.31
Other   |            | 0.01705    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
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) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13172.173   -13172.173    -13311.73    -13311.73    269.98247    269.98247    66372.894    66372.894   -73.500078   -73.500078 
    2000   -13179.958   -13179.958   -13309.769   -13309.769    251.12745    251.12745    66381.527    66381.527   -435.31133   -435.31133 
Loop time of 15.0557 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.739 ns/day, 4.182 hours/ns, 66.420 timesteps/s
92.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.839     | 14.839     | 14.839     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049903   | 0.049903   | 0.049903   |   0.0 |  0.33
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.15018    | 0.15018    | 0.15018    |   0.0 |  1.00
Other   |            | 0.01681    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  428710 ave 428710 max 428710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428710
Ave neighs/atom = 107.177
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) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13179.958   -13179.958   -13309.769   -13309.769    251.12745    251.12745    66381.527    66381.527   -435.31133   -435.31133 
    3000   -13179.523   -13179.523   -13310.924   -13310.924    254.20446    254.20446    66339.001    66339.001   -50.615308   -50.615308 
Loop time of 15.7673 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.480 ns/day, 4.380 hours/ns, 63.422 timesteps/s
87.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.552     | 15.552     | 15.552     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035982   | 0.035982   | 0.035982   |   0.0 |  0.23
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.16291    | 0.16291    | 0.16291    |   0.0 |  1.03
Other   |            | 0.0167     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  428508 ave 428508 max 428508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428508
Ave neighs/atom = 107.127
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) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13179.523   -13179.523   -13310.924   -13310.924    254.20446    254.20446    66339.001    66339.001   -50.615308   -50.615308 
    4000   -13176.077   -13176.077   -13307.596   -13307.596    254.43352    254.43352    66290.843    66290.843    815.45416    815.45416 
Loop time of 14.313 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.036 ns/day, 3.976 hours/ns, 69.867 timesteps/s
97.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.109     | 14.109     | 14.109     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036387   | 0.036387   | 0.036387   |   0.0 |  0.25
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.15121    | 0.15121    | 0.15121    |   0.0 |  1.06
Other   |            | 0.01681    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  429744 ave 429744 max 429744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429744
Ave neighs/atom = 107.436
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) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13176.077   -13176.077   -13307.596   -13307.596    254.43352    254.43352    66290.843    66290.843    815.45416    815.45416 
    5000   -13181.424   -13181.424   -13310.616   -13310.616    249.92949    249.92949     66393.41     66393.41   -642.73903   -642.73903 
Loop time of 14.9401 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.783 ns/day, 4.150 hours/ns, 66.934 timesteps/s
92.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.718     | 14.718     | 14.718     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042775   | 0.042775   | 0.042775   |   0.0 |  0.29
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.16205    | 0.16205    | 0.16205    |   0.0 |  1.08
Other   |            | 0.01674    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  430634 ave 430634 max 430634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430634
Ave neighs/atom = 107.659
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 = 250.927761612402, Press = 543.695446765993
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13181.424   -13181.424   -13310.616   -13310.616    249.92949    249.92949     66393.41     66393.41   -642.73903   -642.73903 
    6000    -13176.31    -13176.31   -13308.892   -13308.892    256.48839    256.48839    66400.488    66400.488   -596.65342   -596.65342 
Loop time of 13.8578 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.235 ns/day, 3.849 hours/ns, 72.161 timesteps/s
97.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.656     | 13.656     | 13.656     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035122   | 0.035122   | 0.035122   |   0.0 |  0.25
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.15036    | 0.15036    | 0.15036    |   0.0 |  1.09
Other   |            | 0.01617    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  428290 ave 428290 max 428290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428290
Ave neighs/atom = 107.073
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 = 253.028753643112, Press = 5.08103057142926
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -13176.31    -13176.31   -13308.892   -13308.892    256.48839    256.48839    66400.488    66400.488   -596.65342   -596.65342 
    7000   -13179.964   -13179.964   -13310.518   -13310.518    252.56514    252.56514    66267.992    66267.992    895.54313    895.54313 
Loop time of 13.8813 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.224 ns/day, 3.856 hours/ns, 72.039 timesteps/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.675     | 13.675     | 13.675     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035715   | 0.035715   | 0.035715   |   0.0 |  0.26
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.15348    | 0.15348    | 0.15348    |   0.0 |  1.11
Other   |            | 0.01703    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  428162 ave 428162 max 428162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428162
Ave neighs/atom = 107.04
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 = 252.964823331691, Press = 13.3769498239009
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13179.964   -13179.964   -13310.518   -13310.518    252.56514    252.56514    66267.992    66267.992    895.54313    895.54313 
    8000   -13179.005   -13179.005    -13309.53    -13309.53    252.51068    252.51068    66347.733    66347.733    59.363914    59.363914 
Loop time of 13.9217 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.206 ns/day, 3.867 hours/ns, 71.830 timesteps/s
98.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.716     | 13.716     | 13.716     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03541    | 0.03541    | 0.03541    |   0.0 |  0.25
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.15355    | 0.15355    | 0.15355    |   0.0 |  1.10
Other   |            | 0.01654    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  430994 ave 430994 max 430994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430994
Ave neighs/atom = 107.749
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 = 253.072409423013, Press = 14.7562504802127
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13179.005   -13179.005    -13309.53    -13309.53    252.51068    252.51068    66347.733    66347.733    59.363914    59.363914 
    9000   -13176.718   -13176.718   -13309.096   -13309.096    256.09369    256.09369    66398.722    66398.722   -469.60863   -469.60863 
Loop time of 14.5358 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.944 ns/day, 4.038 hours/ns, 68.796 timesteps/s
95.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.316     | 14.316     | 14.316     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048733   | 0.048733   | 0.048733   |   0.0 |  0.34
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.15409    | 0.15409    | 0.15409    |   0.0 |  1.06
Other   |            | 0.0167     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  429374 ave 429374 max 429374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429374
Ave neighs/atom = 107.344
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 = 252.833616322627, Press = 7.54102776695704
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13176.718   -13176.718   -13309.096   -13309.096    256.09369    256.09369    66398.722    66398.722   -469.60863   -469.60863 
   10000    -13180.01    -13180.01   -13309.332   -13309.332    250.18332    250.18332    66331.445    66331.445    209.94454    209.94454 
Loop time of 13.8522 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.237 ns/day, 3.848 hours/ns, 72.191 timesteps/s
99.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.648     | 13.648     | 13.648     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035239   | 0.035239   | 0.035239   |   0.0 |  0.25
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.15283    | 0.15283    | 0.15283    |   0.0 |  1.10
Other   |            | 0.01645    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  428414 ave 428414 max 428414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428414
Ave neighs/atom = 107.103
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 = 252.837873491518, Press = 4.07582023691099
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -13180.01    -13180.01   -13309.332   -13309.332    250.18332    250.18332    66331.445    66331.445    209.94454    209.94454 
   11000    -13176.05    -13176.05   -13310.735   -13310.735    260.55678    260.55678    66335.059    66335.059    224.50221    224.50221 
Loop time of 14.201 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.084 ns/day, 3.945 hours/ns, 70.417 timesteps/s
98.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.994     | 13.994     | 13.994     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036129   | 0.036129   | 0.036129   |   0.0 |  0.25
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.15456    | 0.15456    | 0.15456    |   0.0 |  1.09
Other   |            | 0.01666    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  429814 ave 429814 max 429814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429814
Ave neighs/atom = 107.454
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 = 252.946918465484, Press = 6.89881916094521
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -13176.05    -13176.05   -13310.735   -13310.735    260.55678    260.55678    66335.059    66335.059    224.50221    224.50221 
   12000   -13180.884   -13180.884   -13309.426   -13309.426    248.67276    248.67276    66356.095    66356.095   -166.76624   -166.76624 
Loop time of 13.5404 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.381 ns/day, 3.761 hours/ns, 73.853 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.339     | 13.339     | 13.339     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034943   | 0.034943   | 0.034943   |   0.0 |  0.26
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.15042    | 0.15042    | 0.15042    |   0.0 |  1.11
Other   |            | 0.01622    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  430140 ave 430140 max 430140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430140
Ave neighs/atom = 107.535
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 = 252.998776962724, Press = 4.42008207061167
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13180.884   -13180.884   -13309.426   -13309.426    248.67276    248.67276    66356.095    66356.095   -166.76624   -166.76624 
   13000    -13179.56    -13179.56   -13310.392   -13310.392    253.10374    253.10374    66357.243    66357.243   -158.59672   -158.59672 
Loop time of 14.3514 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.020 ns/day, 3.987 hours/ns, 69.679 timesteps/s
97.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.128     | 14.128     | 14.128     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036178   | 0.036178   | 0.036178   |   0.0 |  0.25
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.16862    | 0.16862    | 0.16862    |   0.0 |  1.17
Other   |            | 0.01902    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  429132 ave 429132 max 429132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429132
Ave neighs/atom = 107.283
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 = 253.077089597636, Press = 0.49882647775394
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -13179.56    -13179.56   -13310.392   -13310.392    253.10374    253.10374    66357.243    66357.243   -158.59672   -158.59672 
   14000    -13175.45    -13175.45   -13308.676   -13308.676     257.7363     257.7363    66281.362    66281.362    939.56834    939.56834 
Loop time of 14.4705 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.971 ns/day, 4.020 hours/ns, 69.106 timesteps/s
96.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.248     | 14.248     | 14.248     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036597   | 0.036597   | 0.036597   |   0.0 |  0.25
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.15582    | 0.15582    | 0.15582    |   0.0 |  1.08
Other   |            | 0.02982    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  428732 ave 428732 max 428732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428732
Ave neighs/atom = 107.183
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 = 253.105400343884, Press = 3.6859310272067
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -13175.45    -13175.45   -13308.676   -13308.676     257.7363     257.7363    66281.362    66281.362    939.56834    939.56834 
   15000   -13179.052   -13179.052   -13308.033   -13308.033    249.52205    249.52205     66367.51     66367.51   -182.25575   -182.25575 
Loop time of 14.6501 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.898 ns/day, 4.069 hours/ns, 68.259 timesteps/s
95.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.41      | 14.41      | 14.41      |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03667    | 0.03667    | 0.03667    |   0.0 |  0.25
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.18633    | 0.18633    | 0.18633    |   0.0 |  1.27
Other   |            | 0.01711    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  430768 ave 430768 max 430768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430768
Ave neighs/atom = 107.692
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 = 253.053868894567, Press = 6.98090176387486
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13179.052   -13179.052   -13308.033   -13308.033    249.52205    249.52205     66367.51     66367.51   -182.25575   -182.25575 
   16000   -13175.305   -13175.305   -13307.259   -13307.259    255.27334    255.27334    66459.312    66459.312   -1149.0849   -1149.0849 
Loop time of 14.3692 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.013 ns/day, 3.991 hours/ns, 69.593 timesteps/s
97.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.13      | 14.13      | 14.13      |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039682   | 0.039682   | 0.039682   |   0.0 |  0.28
Output  | 0.00073695 | 0.00073695 | 0.00073695 |   0.0 |  0.01
Modify  | 0.17968    | 0.17968    | 0.17968    |   0.0 |  1.25
Other   |            | 0.01924    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  428932 ave 428932 max 428932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428932
Ave neighs/atom = 107.233
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 = 252.998275592923, Press = 0.809246348314893
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13175.305   -13175.305   -13307.259   -13307.259    255.27334    255.27334    66459.312    66459.312   -1149.0849   -1149.0849 
   17000   -13180.782   -13180.782   -13310.337   -13310.337    250.63313    250.63313    66320.062    66320.062    224.64105    224.64105 
Loop time of 18.0639 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.783 ns/day, 5.018 hours/ns, 55.359 timesteps/s
77.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.803     | 17.803     | 17.803     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036785   | 0.036785   | 0.036785   |   0.0 |  0.20
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.20723    | 0.20723    | 0.20723    |   0.0 |  1.15
Other   |            | 0.01709    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  427594 ave 427594 max 427594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427594
Ave neighs/atom = 106.898
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 = 253.06571378734, Press = 1.36841378404114
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13180.782   -13180.782   -13310.337   -13310.337    250.63313    250.63313    66320.062    66320.062    224.64105    224.64105 
   18000   -13174.786   -13174.786   -13308.482   -13308.482     258.6435     258.6435    66315.274    66315.274     497.8348     497.8348 
Loop time of 17.7482 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.868 ns/day, 4.930 hours/ns, 56.344 timesteps/s
77.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.47      | 17.47      | 17.47      |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035918   | 0.035918   | 0.035918   |   0.0 |  0.20
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.21272    | 0.21272    | 0.21272    |   0.0 |  1.20
Other   |            | 0.02969    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  430104 ave 430104 max 430104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430104
Ave neighs/atom = 107.526
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 = 253.134499029852, Press = 2.2552593214272
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13174.786   -13174.786   -13308.482   -13308.482     258.6435     258.6435    66315.274    66315.274     497.8348     497.8348 
   19000   -13178.513   -13178.513   -13308.553   -13308.553    251.57206    251.57206    66371.693    66371.693   -157.46594   -157.46594 
Loop time of 16.0128 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.396 ns/day, 4.448 hours/ns, 62.450 timesteps/s
86.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.763     | 15.763     | 15.763     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049286   | 0.049286   | 0.049286   |   0.0 |  0.31
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.18306    | 0.18306    | 0.18306    |   0.0 |  1.14
Other   |            | 0.01702    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  430500 ave 430500 max 430500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430500
Ave neighs/atom = 107.625
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 = 253.134778124403, Press = 2.8751821953336
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13178.513   -13178.513   -13308.553   -13308.553    251.57206    251.57206    66371.693    66371.693   -157.46594   -157.46594 
   20000   -13177.276   -13177.276    -13306.79    -13306.79    250.55443    250.55443    66422.696    66422.696   -690.60431   -690.60431 
Loop time of 16.8065 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.141 ns/day, 4.668 hours/ns, 59.501 timesteps/s
81.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.561     | 16.561     | 16.561     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048642   | 0.048642   | 0.048642   |   0.0 |  0.29
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.18043    | 0.18043    | 0.18043    |   0.0 |  1.07
Other   |            | 0.01649    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  428882 ave 428882 max 428882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428882
Ave neighs/atom = 107.221
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 = 253.137612133518, Press = 0.910803794712958
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13177.276   -13177.276    -13306.79    -13306.79    250.55443    250.55443    66422.696    66422.696   -690.60431   -690.60431 
   21000   -13177.355   -13177.355   -13307.693   -13307.693    252.14609    252.14609    66326.929    66326.929    379.75138    379.75138 
Loop time of 16.6976 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.174 ns/day, 4.638 hours/ns, 59.889 timesteps/s
82.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.474     | 16.474     | 16.474     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035763   | 0.035763   | 0.035763   |   0.0 |  0.21
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.16184    | 0.16184    | 0.16184    |   0.0 |  0.97
Other   |            | 0.0257     |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  427592 ave 427592 max 427592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427592
Ave neighs/atom = 106.898
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 = 253.270455890115, Press = 1.36521589268669
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13177.355   -13177.355   -13307.693   -13307.693    252.14609    252.14609    66326.929    66326.929    379.75138    379.75138 
   22000   -13176.726   -13176.726   -13304.948   -13304.948    248.05252    248.05252    66359.934    66359.934    116.56487    116.56487 
Loop time of 15.7886 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.472 ns/day, 4.386 hours/ns, 63.337 timesteps/s
86.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.492     | 15.492     | 15.492     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061648   | 0.061648   | 0.061648   |   0.0 |  0.39
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.2048     | 0.2048     | 0.2048     |   0.0 |  1.30
Other   |            | 0.02962    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  429776 ave 429776 max 429776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429776
Ave neighs/atom = 107.444
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 = 253.253993622715, Press = 2.50466439021012
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13176.726   -13176.726   -13304.948   -13304.948    248.05252    248.05252    66359.934    66359.934    116.56487    116.56487 
   23000   -13179.466   -13179.466   -13309.735   -13309.735    252.01368    252.01368    66386.059    66386.059   -433.00434   -433.00434 
Loop time of 15.4236 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.602 ns/day, 4.284 hours/ns, 64.836 timesteps/s
88.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.217     | 15.217     | 15.217     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035505   | 0.035505   | 0.035505   |   0.0 |  0.23
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.15473    | 0.15473    | 0.15473    |   0.0 |  1.00
Other   |            | 0.01639    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  429056 ave 429056 max 429056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429056
Ave neighs/atom = 107.264
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 = 253.272310589952, Press = 1.50313409880338
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13179.466   -13179.466   -13309.735   -13309.735    252.01368    252.01368    66386.059    66386.059   -433.00434   -433.00434 
   24000   -13176.324   -13176.324   -13307.861   -13307.861    254.46795    254.46795    66372.619    66372.619   -174.69272   -174.69272 
Loop time of 13.9226 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.206 ns/day, 3.867 hours/ns, 71.826 timesteps/s
97.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.706     | 13.706     | 13.706     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048414   | 0.048414   | 0.048414   |   0.0 |  0.35
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.15179    | 0.15179    | 0.15179    |   0.0 |  1.09
Other   |            | 0.01639    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  428596 ave 428596 max 428596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428596
Ave neighs/atom = 107.149
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
66351.1917586152

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0