# 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 4.044650807976723*${_u_distance}
variable latticeconst_converted equal 4.044650807976723*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04465080797672
Lattice spacing in x,y,z = 4.0446508 4.0446508 4.0446508
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 (40.446508 40.446508 40.446508)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.007 seconds

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

kim_interactions Al
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_KoShimLee_2011_AlH__MO_127847080751_000
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 66167.2521387954    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.2521387954/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.2521387954/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.2521387954/(1*1*${_u_distance})
variable      V0_metal equal 66167.2521387954/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66167.2521387954*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66167.2521387954 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*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 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13278.129   -13278.129       -13440       -13440       313.15       313.15    66167.252    66167.252    2613.0266    2613.0266 
    1000    -13098.01    -13098.01   -13268.515   -13268.515    329.85292    329.85292    67537.287    67537.287   -684.14983   -684.14983 
Loop time of 86.4122 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.000 ns/day, 24.003 hours/ns, 11.572 timesteps/s
80.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.152     | 86.152     | 86.152     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039649   | 0.039649   | 0.039649   |   0.0 |  0.05
Output  | 6.15e-05   | 6.15e-05   | 6.15e-05   |   0.0 |  0.00
Modify  | 0.20188    | 0.20188    | 0.20188    |   0.0 |  0.23
Other   |            | 0.01902    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      312000.0 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78.000000
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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -13098.01    -13098.01   -13268.515   -13268.515    329.85292    329.85292    67537.287    67537.287   -684.14983   -684.14983 
    2000   -13115.997   -13115.997   -13275.359   -13275.359    308.29717    308.29717    67450.683    67450.683   -367.25719   -367.25719 
Loop time of 94.316 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.916 ns/day, 26.199 hours/ns, 10.603 timesteps/s
77.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.075     | 94.075     | 94.075     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039516   | 0.039516   | 0.039516   |   0.0 |  0.04
Output  | 5.65e-05   | 5.65e-05   | 5.65e-05   |   0.0 |  0.00
Modify  | 0.18278    | 0.18278    | 0.18278    |   0.0 |  0.19
Other   |            | 0.01906    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      309542.0 ave      309542 max      309542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309542
Ave neighs/atom = 77.385500
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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13115.997   -13115.997   -13275.359   -13275.359    308.29717    308.29717    67450.683    67450.683   -367.25719   -367.25719 
    3000    -13103.79    -13103.79   -13261.847   -13261.847    305.77024    305.77024    67429.746    67429.746     751.5337     751.5337 
Loop time of 93.2326 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.927 ns/day, 25.898 hours/ns, 10.726 timesteps/s
78.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.992     | 92.992     | 92.992     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039308   | 0.039308   | 0.039308   |   0.0 |  0.04
Output  | 6.88e-05   | 6.88e-05   | 6.88e-05   |   0.0 |  0.00
Modify  | 0.18181    | 0.18181    | 0.18181    |   0.0 |  0.20
Other   |            | 0.01905    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      309624.0 ave      309624 max      309624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309624
Ave neighs/atom = 77.406000
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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -13103.79    -13103.79   -13261.847   -13261.847    305.77024    305.77024    67429.746    67429.746     751.5337     751.5337 
    4000   -13113.018   -13113.018    -13271.11    -13271.11    305.84093    305.84093      67427.6      67427.6    102.02247    102.02247 
Loop time of 93.5129 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.924 ns/day, 25.976 hours/ns, 10.694 timesteps/s
78.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.231     | 93.231     | 93.231     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039224   | 0.039224   | 0.039224   |   0.0 |  0.04
Output  | 4.9e-05    | 4.9e-05    | 4.9e-05    |   0.0 |  0.00
Modify  | 0.22406    | 0.22406    | 0.22406    |   0.0 |  0.24
Other   |            | 0.01895    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      309276.0 ave      309276 max      309276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309276
Ave neighs/atom = 77.319000
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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13113.018   -13113.018    -13271.11    -13271.11    305.84093    305.84093      67427.6      67427.6    102.02247    102.02247 
    5000   -13107.987   -13107.987   -13267.709   -13267.709    308.99219    308.99219    67511.884    67511.884   -544.97429   -544.97429 
Loop time of 94.2956 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.916 ns/day, 26.193 hours/ns, 10.605 timesteps/s
77.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.997     | 93.997     | 93.997     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060075   | 0.060075   | 0.060075   |   0.0 |  0.06
Output  | 3.27e-05   | 3.27e-05   | 3.27e-05   |   0.0 |  0.00
Modify  | 0.21846    | 0.21846    | 0.21846    |   0.0 |  0.23
Other   |            | 0.01974    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      309494.0 ave      309494 max      309494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309494
Ave neighs/atom = 77.373500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 317.133002851332, Press = -186.988478187779
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13107.987   -13107.987   -13267.709   -13267.709    308.99219    308.99219    67511.884    67511.884   -544.97429   -544.97429 
    6000   -13108.827   -13108.827   -13270.895   -13270.895    313.53185    313.53185    67454.566    67454.566   -80.475161   -80.475161 
Loop time of 94.6897 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.912 ns/day, 26.303 hours/ns, 10.561 timesteps/s
77.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.356     | 94.356     | 94.356     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055669   | 0.055669   | 0.055669   |   0.0 |  0.06
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.25861    | 0.25861    | 0.25861    |   0.0 |  0.27
Other   |            | 0.01918    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      309468.0 ave      309468 max      309468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309468
Ave neighs/atom = 77.367000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.762124794921, Press = 31.0721804590346
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13108.827   -13108.827   -13270.895   -13270.895    313.53185    313.53185    67454.566    67454.566   -80.475161   -80.475161 
    7000   -13109.975   -13109.975    -13273.11    -13273.11    315.59709    315.59709    67300.236    67300.236    1537.7621    1537.7621 
Loop time of 89.7111 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.963 ns/day, 24.920 hours/ns, 11.147 timesteps/s
81.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.443     | 89.443     | 89.443     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039045   | 0.039045   | 0.039045   |   0.0 |  0.04
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.20963    | 0.20963    | 0.20963    |   0.0 |  0.23
Other   |            | 0.01893    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      309532.0 ave      309532 max      309532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309532
Ave neighs/atom = 77.383000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.18032440727, Press = -9.31595054443392
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13109.975   -13109.975    -13273.11    -13273.11    315.59709    315.59709    67300.236    67300.236    1537.7621    1537.7621 
    8000   -13108.808   -13108.808   -13271.001   -13271.001    313.77342    313.77342    67487.068    67487.068   -508.03815   -508.03815 
Loop time of 92.4318 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.935 ns/day, 25.675 hours/ns, 10.819 timesteps/s
78.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.156     | 92.156     | 92.156     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039717   | 0.039717   | 0.039717   |   0.0 |  0.04
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.18817    | 0.18817    | 0.18817    |   0.0 |  0.20
Other   |            | 0.0482     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      309898.0 ave      309898 max      309898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309898
Ave neighs/atom = 77.474500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.850365845952, Press = -10.6065557979151
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13108.808   -13108.808   -13271.001   -13271.001    313.77342    313.77342    67487.068    67487.068   -508.03815   -508.03815 
    9000   -13114.435   -13114.435    -13276.51    -13276.51    313.54624    313.54624    67465.516    67465.516   -604.51924   -604.51924 
Loop time of 94.8557 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.911 ns/day, 26.349 hours/ns, 10.542 timesteps/s
77.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.488     | 94.488     | 94.488     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099433   | 0.099433   | 0.099433   |   0.0 |  0.10
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.24919    | 0.24919    | 0.24919    |   0.0 |  0.26
Other   |            | 0.01892    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      309412.0 ave      309412 max      309412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309412
Ave neighs/atom = 77.353000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.670546672657, Press = 0.489556817745118
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13114.435   -13114.435    -13276.51    -13276.51    313.54624    313.54624    67465.516    67465.516   -604.51924   -604.51924 
   10000   -13108.126   -13108.126   -13271.045   -13271.045    315.17969    315.17969    67422.441    67422.441    204.65191    204.65191 
Loop time of 92.9137 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.930 ns/day, 25.809 hours/ns, 10.763 timesteps/s
78.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.632     | 92.632     | 92.632     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040151   | 0.040151   | 0.040151   |   0.0 |  0.04
Output  | 2.9e-05    | 2.9e-05    | 2.9e-05    |   0.0 |  0.00
Modify  | 0.2085     | 0.2085     | 0.2085     |   0.0 |  0.22
Other   |            | 0.03313    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      309794.0 ave      309794 max      309794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309794
Ave neighs/atom = 77.448500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.466849563681, Press = 0.129874919321559
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13108.126   -13108.126   -13271.045   -13271.045    315.17969    315.17969    67422.441    67422.441    204.65191    204.65191 
   11000   -13109.867   -13109.867   -13273.723   -13273.723    316.99138    316.99138    67422.043    67422.043    98.718587    98.718587 
Loop time of 95.4299 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.905 ns/day, 26.508 hours/ns, 10.479 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    | 95.114     | 95.114     | 95.114     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039494   | 0.039494   | 0.039494   |   0.0 |  0.04
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.23727    | 0.23727    | 0.23727    |   0.0 |  0.25
Other   |            | 0.03921    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      309544.0 ave      309544 max      309544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309544
Ave neighs/atom = 77.386000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.429625051689, Press = -3.78728219444068
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13109.867   -13109.867   -13273.723   -13273.723    316.99138    316.99138    67422.043    67422.043    98.718587    98.718587 
   12000   -13108.156   -13108.156   -13269.991   -13269.991    313.08003    313.08003    67573.586    67573.586   -1369.7524   -1369.7524 
Loop time of 85.4509 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.011 ns/day, 23.736 hours/ns, 11.703 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    | 85.183     | 85.183     | 85.183     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039036   | 0.039036   | 0.039036   |   0.0 |  0.05
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.20955    | 0.20955    | 0.20955    |   0.0 |  0.25
Other   |            | 0.01913    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      309820.0 ave      309820 max      309820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309820
Ave neighs/atom = 77.455000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.831535213519, Press = -5.81650159919987
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13108.156   -13108.156   -13269.991   -13269.991    313.08003    313.08003    67573.586    67573.586   -1369.7524   -1369.7524 
   13000   -13108.533   -13108.533   -13271.136   -13271.136    314.56788    314.56788    67492.654    67492.654   -547.59124   -547.59124 
Loop time of 86.8136 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.995 ns/day, 24.115 hours/ns, 11.519 timesteps/s
84.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.513     | 86.513     | 86.513     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043387   | 0.043387   | 0.043387   |   0.0 |  0.05
Output  | 4.58e-05   | 4.58e-05   | 4.58e-05   |   0.0 |  0.00
Modify  | 0.2372     | 0.2372     | 0.2372     |   0.0 |  0.27
Other   |            | 0.01956    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      309468.0 ave      309468 max      309468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309468
Ave neighs/atom = 77.367000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.887095588727, Press = 5.51989924675571
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13108.533   -13108.533   -13271.136   -13271.136    314.56788    314.56788    67492.654    67492.654   -547.59124   -547.59124 
   14000   -13103.846   -13103.846   -13270.273   -13270.273    321.96385    321.96385    67393.611    67393.611    664.17163    664.17163 
Loop time of 86.332 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.001 ns/day, 23.981 hours/ns, 11.583 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    | 86.06      | 86.06      | 86.06      |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039474   | 0.039474   | 0.039474   |   0.0 |  0.05
Output  | 3.94e-05   | 3.94e-05   | 3.94e-05   |   0.0 |  0.00
Modify  | 0.19292    | 0.19292    | 0.19292    |   0.0 |  0.22
Other   |            | 0.0393     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      309494.0 ave      309494 max      309494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309494
Ave neighs/atom = 77.373500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.158475609156, Press = -0.784925116767954
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13103.846   -13103.846   -13270.273   -13270.273    321.96385    321.96385    67393.611    67393.611    664.17163    664.17163 
   15000   -13111.224   -13111.224   -13272.682   -13272.682     312.3508     312.3508      67454.3      67454.3   -225.73009   -225.73009 
Loop time of 89.9744 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.960 ns/day, 24.993 hours/ns, 11.114 timesteps/s
81.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.694     | 89.694     | 89.694     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039328   | 0.039328   | 0.039328   |   0.0 |  0.04
Output  | 2.9e-05    | 2.9e-05    | 2.9e-05    |   0.0 |  0.00
Modify  | 0.22204    | 0.22204    | 0.22204    |   0.0 |  0.25
Other   |            | 0.01903    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      309706.0 ave      309706 max      309706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309706
Ave neighs/atom = 77.426500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.222532463582, Press = -3.1173033395871
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13111.224   -13111.224   -13272.682   -13272.682     312.3508     312.3508      67454.3      67454.3   -225.73009   -225.73009 
   16000   -13103.856   -13103.856   -13266.842   -13266.842    315.30738    315.30738    67557.141    67557.141   -933.58309   -933.58309 
Loop time of 86.1282 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.003 ns/day, 23.924 hours/ns, 11.611 timesteps/s
85.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.894     | 85.894     | 85.894     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046843   | 0.046843   | 0.046843   |   0.0 |  0.05
Output  | 3.73e-05   | 3.73e-05   | 3.73e-05   |   0.0 |  0.00
Modify  | 0.16873    | 0.16873    | 0.16873    |   0.0 |  0.20
Other   |            | 0.01903    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      309566.0 ave      309566 max      309566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309566
Ave neighs/atom = 77.391500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.350582642774, Press = 0.272820762135432
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13103.856   -13103.856   -13266.842   -13266.842    315.30738    315.30738    67557.141    67557.141   -933.58309   -933.58309 
   17000   -13110.596   -13110.596   -13270.692   -13270.692    309.71576    309.71576    67391.032    67391.032     587.6437     587.6437 
Loop time of 84.2474 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.026 ns/day, 23.402 hours/ns, 11.870 timesteps/s
87.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.891     | 83.891     | 83.891     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039623   | 0.039623   | 0.039623   |   0.0 |  0.05
Output  | 3.72e-05   | 3.72e-05   | 3.72e-05   |   0.0 |  0.00
Modify  | 0.25777    | 0.25777    | 0.25777    |   0.0 |  0.31
Other   |            | 0.05913    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      309354.0 ave      309354 max      309354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309354
Ave neighs/atom = 77.338500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.402920463078, Press = 3.14846148095464
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13110.596   -13110.596   -13270.692   -13270.692    309.71576    309.71576    67391.032    67391.032     587.6437     587.6437 
   18000   -13108.226   -13108.226   -13271.186   -13271.186    315.25658    315.25658    67393.442    67393.442    603.95366    603.95366 
Loop time of 86.9195 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.994 ns/day, 24.144 hours/ns, 11.505 timesteps/s
84.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.674     | 86.674     | 86.674     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039117   | 0.039117   | 0.039117   |   0.0 |  0.05
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.18756    | 0.18756    | 0.18756    |   0.0 |  0.22
Other   |            | 0.01902    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      309650.0 ave      309650 max      309650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309650
Ave neighs/atom = 77.412500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.390666107805, Press = -1.48920097423356
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13108.226   -13108.226   -13271.186   -13271.186    315.25658    315.25658    67393.442    67393.442    603.95366    603.95366 
   19000   -13111.486   -13111.486   -13273.044   -13273.044    312.54475    312.54475    67470.547    67470.547   -518.40467   -518.40467 
Loop time of 85.0052 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.016 ns/day, 23.613 hours/ns, 11.764 timesteps/s
85.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.759     | 84.759     | 84.759     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039305   | 0.039305   | 0.039305   |   0.0 |  0.05
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.16736    | 0.16736    | 0.16736    |   0.0 |  0.20
Other   |            | 0.039      |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      309714.0 ave      309714 max      309714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309714
Ave neighs/atom = 77.428500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.266278300554, Press = -1.11690526601905
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13111.486   -13111.486   -13273.044   -13273.044    312.54475    312.54475    67470.547    67470.547   -518.40467   -518.40467 
   20000   -13108.826   -13108.826   -13272.443   -13272.443    316.52714    316.52714    67457.213    67457.213   -241.59852   -241.59852 
Loop time of 87.9818 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.982 ns/day, 24.439 hours/ns, 11.366 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    | 87.676     | 87.676     | 87.676     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079576   | 0.079576   | 0.079576   |   0.0 |  0.09
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.20708    | 0.20708    | 0.20708    |   0.0 |  0.24
Other   |            | 0.01897    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      309592.0 ave      309592 max      309592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309592
Ave neighs/atom = 77.398000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
67446.545593488

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0