# 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 4.049998879432679*${_u_distance}
variable latticeconst_converted equal 4.049998879432679*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04999887943268
Lattice spacing in x,y,z = 4.0499989 4.0499989 4.0499989
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 (40.499989 40.499989 40.499989)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.001 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_PascuetFernandez_2015_Al__MO_315820974149_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 66430.0698596988    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.0698596988/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.0698596988/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.0698596988/(1*1*${_u_distance})
variable      V0_metal equal 66430.0698596988/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66430.0698596988*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66430.0698596988 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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13309.104   -13309.104    -13439.96    -13439.96       253.15       253.15     66430.07     66430.07    2104.0171    2104.0171 
    1000   -13159.015   -13159.015   -13298.236   -13298.236    269.33264    269.33264    67685.869    67685.869    727.88319    727.88319 
Loop time of 84.8012 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.019 ns/day, 23.556 hours/ns, 11.792 timesteps/s
52.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.353     | 84.353     | 84.353     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057293   | 0.057293   | 0.057293   |   0.0 |  0.07
Output  | 7.21e-05   | 7.21e-05   | 7.21e-05   |   0.0 |  0.00
Modify  | 0.37198    | 0.37198    | 0.37198    |   0.0 |  0.44
Other   |            | 0.01922    |            |       |  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13159.015   -13159.015   -13298.236   -13298.236    269.33264    269.33264    67685.869    67685.869    727.88319    727.88319 
    2000    -13174.94    -13174.94   -13302.544   -13302.544    246.85719    246.85719    67672.024    67672.024    254.08028    254.08028 
Loop time of 83.4295 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.036 ns/day, 23.175 hours/ns, 11.986 timesteps/s
53.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.994     | 82.994     | 82.994     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036739   | 0.036739   | 0.036739   |   0.0 |  0.04
Output  | 4.75e-05   | 4.75e-05   | 4.75e-05   |   0.0 |  0.00
Modify  | 0.35854    | 0.35854    | 0.35854    |   0.0 |  0.43
Other   |            | 0.03975    |            |       |  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:      321056.0 ave      321056 max      321056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 321056
Ave neighs/atom = 80.264000
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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -13174.94    -13174.94   -13302.544   -13302.544    246.85719    246.85719    67672.024    67672.024    254.08028    254.08028 
    3000   -13167.366   -13167.366   -13301.729   -13301.729    259.93329    259.93329    67697.898    67697.898    217.35041    217.35041 
Loop time of 86.4956 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.999 ns/day, 24.027 hours/ns, 11.561 timesteps/s
51.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.182     | 86.182     | 86.182     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037164   | 0.037164   | 0.037164   |   0.0 |  0.04
Output  | 5.05e-05   | 5.05e-05   | 5.05e-05   |   0.0 |  0.00
Modify  | 0.24229    | 0.24229    | 0.24229    |   0.0 |  0.28
Other   |            | 0.0342     |            |       |  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:      321004.0 ave      321004 max      321004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 321004
Ave neighs/atom = 80.251000
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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13167.366   -13167.366   -13301.729   -13301.729    259.93329    259.93329    67697.898    67697.898    217.35041    217.35041 
    4000   -13172.374   -13172.374   -13300.151   -13300.151    247.19209    247.19209    67666.746    67666.746    493.22391    493.22391 
Loop time of 86.5811 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.998 ns/day, 24.050 hours/ns, 11.550 timesteps/s
51.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.048     | 86.048     | 86.048     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057055   | 0.057055   | 0.057055   |   0.0 |  0.07
Output  | 4.85e-05   | 4.85e-05   | 4.85e-05   |   0.0 |  0.00
Modify  | 0.43689    | 0.43689    | 0.43689    |   0.0 |  0.50
Other   |            | 0.03934    |            |       |  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:      320940.0 ave      320940 max      320940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320940
Ave neighs/atom = 80.235000
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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13172.374   -13172.374   -13300.151   -13300.151    247.19209    247.19209    67666.746    67666.746    493.22391    493.22391 
    5000   -13168.049   -13168.049   -13297.652   -13297.652    250.72665    250.72665    67695.615    67695.615    488.91618    488.91618 
Loop time of 81.3066 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.063 ns/day, 22.585 hours/ns, 12.299 timesteps/s
54.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.866     | 80.866     | 80.866     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076833   | 0.076833   | 0.076833   |   0.0 |  0.09
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.34481    | 0.34481    | 0.34481    |   0.0 |  0.42
Other   |            | 0.01909    |            |       |  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:      320998.0 ave      320998 max      320998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320998
Ave neighs/atom = 80.249500
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 = 256.431468933028, Press = -103.786303225306
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13168.049   -13168.049   -13297.652   -13297.652    250.72665    250.72665    67695.615    67695.615    488.91618    488.91618 
    6000   -13170.916   -13170.916   -13299.612   -13299.612    248.97017    248.97017    67676.778    67676.778    417.99074    417.99074 
Loop time of 84.7085 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.020 ns/day, 23.530 hours/ns, 11.805 timesteps/s
52.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.306     | 84.306     | 84.306     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056939   | 0.056939   | 0.056939   |   0.0 |  0.07
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.28647    | 0.28647    | 0.28647    |   0.0 |  0.34
Other   |            | 0.05951    |            |       |  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:      320944.0 ave      320944 max      320944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320944
Ave neighs/atom = 80.236000
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 = 252.983367736008, Press = -1.89637012598142
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13170.916   -13170.916   -13299.612   -13299.612    248.97017    248.97017    67676.778    67676.778    417.99074    417.99074 
    7000   -13168.579   -13168.579   -13301.006   -13301.006    256.19051    256.19051    67685.804    67685.804    378.24787    378.24787 
Loop time of 79.9793 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.080 ns/day, 22.216 hours/ns, 12.503 timesteps/s
56.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.496     | 79.496     | 79.496     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077114   | 0.077114   | 0.077114   |   0.0 |  0.10
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.34739    | 0.34739    | 0.34739    |   0.0 |  0.43
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:      321066.0 ave      321066 max      321066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 321066
Ave neighs/atom = 80.266500
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 = 253.305590552939, Press = -4.34182522772537
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13168.579   -13168.579   -13301.006   -13301.006    256.19051    256.19051    67685.804    67685.804    378.24787    378.24787 
    8000   -13168.909   -13168.909   -13300.532   -13300.532    254.63486    254.63486    67624.366    67624.366    996.27763    996.27763 
Loop time of 76.034 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.136 ns/day, 21.121 hours/ns, 13.152 timesteps/s
58.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.611     | 75.611     | 75.611     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036778   | 0.036778   | 0.036778   |   0.0 |  0.05
Output  | 4.42e-05   | 4.42e-05   | 4.42e-05   |   0.0 |  0.00
Modify  | 0.34734    | 0.34734    | 0.34734    |   0.0 |  0.46
Other   |            | 0.03912    |            |       |  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:      321096.0 ave      321096 max      321096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 321096
Ave neighs/atom = 80.274000
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 = 253.142119009654, Press = 1.36572169040308
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13168.909   -13168.909   -13300.532   -13300.532    254.63486    254.63486    67624.366    67624.366    996.27763    996.27763 
    9000   -13173.248   -13173.248   -13302.383   -13302.383    249.82017    249.82017      67559.7      67559.7    1506.3706    1506.3706 
Loop time of 72.3664 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.194 ns/day, 20.102 hours/ns, 13.819 timesteps/s
62.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.044     | 72.044     | 72.044     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03673    | 0.03673    | 0.03673    |   0.0 |  0.05
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.24684    | 0.24684    | 0.24684    |   0.0 |  0.34
Other   |            | 0.03926    |            |       |  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:      321234.0 ave      321234 max      321234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 321234
Ave neighs/atom = 80.308500
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 = 252.983672450103, Press = 1.49856795244454
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13173.248   -13173.248   -13302.383   -13302.383    249.82017    249.82017      67559.7      67559.7    1506.3706    1506.3706 
   10000   -13169.933   -13169.933   -13302.853   -13302.853    257.14296    257.14296    67623.393    67623.393    786.90509    786.90509 
Loop time of 68.8275 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.255 ns/day, 19.119 hours/ns, 14.529 timesteps/s
65.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.463     | 68.463     | 68.463     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077014   | 0.077014   | 0.077014   |   0.0 |  0.11
Output  | 3.73e-05   | 3.73e-05   | 3.73e-05   |   0.0 |  0.00
Modify  | 0.24828    | 0.24828    | 0.24828    |   0.0 |  0.36
Other   |            | 0.03922    |            |       |  0.06

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:      321570.0 ave      321570 max      321570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 321570
Ave neighs/atom = 80.392500
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 = 252.839123168363, Press = -0.854039318544888
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13169.933   -13169.933   -13302.853   -13302.853    257.14296    257.14296    67623.393    67623.393    786.90509    786.90509 
   11000   -13170.858   -13170.858   -13302.821   -13302.821    255.29146    255.29146    67668.701    67668.701    344.19744    344.19744 
Loop time of 70.8347 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.220 ns/day, 19.676 hours/ns, 14.117 timesteps/s
63.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.461     | 70.461     | 70.461     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07686    | 0.07686    | 0.07686    |   0.0 |  0.11
Output  | 3.49e-05   | 3.49e-05   | 3.49e-05   |   0.0 |  0.00
Modify  | 0.27751    | 0.27751    | 0.27751    |   0.0 |  0.39
Other   |            | 0.01919    |            |       |  0.03

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:      321126.0 ave      321126 max      321126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 321126
Ave neighs/atom = 80.281500
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 = 252.658487661451, Press = -0.395734207370212
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13170.858   -13170.858   -13302.821   -13302.821    255.29146    255.29146    67668.701    67668.701    344.19744    344.19744 
   12000   -13164.917   -13164.917   -13298.512   -13298.512    258.44789    258.44789    67699.839    67699.839    472.23264    472.23264 
Loop time of 68.8675 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.255 ns/day, 19.130 hours/ns, 14.521 timesteps/s
64.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.477     | 68.477     | 68.477     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056595   | 0.056595   | 0.056595   |   0.0 |  0.08
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.31506    | 0.31506    | 0.31506    |   0.0 |  0.46
Other   |            | 0.01905    |            |       |  0.03

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:      320974.0 ave      320974 max      320974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320974
Ave neighs/atom = 80.243500
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 = 252.906749165357, Press = -0.918754152871775
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13164.917   -13164.917   -13298.512   -13298.512    258.44789    258.44789    67699.839    67699.839    472.23264    472.23264 
   13000   -13172.301   -13172.301   -13302.237   -13302.237     251.3702     251.3702    67634.629    67634.629     722.6531     722.6531 
Loop time of 77.3104 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.118 ns/day, 21.475 hours/ns, 12.935 timesteps/s
58.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.967     | 76.967     | 76.967     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036881   | 0.036881   | 0.036881   |   0.0 |  0.05
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.28769    | 0.28769    | 0.28769    |   0.0 |  0.37
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:      321094.0 ave      321094 max      321094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 321094
Ave neighs/atom = 80.273500
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 = 252.998896561164, Press = -0.961523518622615
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13172.301   -13172.301   -13302.237   -13302.237     251.3702     251.3702    67634.629    67634.629     722.6531     722.6531 
   14000   -13165.644   -13165.644   -13300.849   -13300.849    261.56248    261.56248    67604.914    67604.914    1293.5995    1293.5995 
Loop time of 71.5666 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.207 ns/day, 19.880 hours/ns, 13.973 timesteps/s
62.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.229     | 71.229     | 71.229     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06678    | 0.06678    | 0.06678    |   0.0 |  0.09
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.25188    | 0.25188    | 0.25188    |   0.0 |  0.35
Other   |            | 0.0193     |            |       |  0.03

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:      321130.0 ave      321130 max      321130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 321130
Ave neighs/atom = 80.282500
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 = 253.158337317866, Press = -2.77761524778206
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13165.644   -13165.644   -13300.849   -13300.849    261.56248    261.56248    67604.914    67604.914    1293.5995    1293.5995 
   15000   -13171.662   -13171.662   -13303.223   -13303.223    254.51309    254.51309    67636.349    67636.349    599.08616    599.08616 
Loop time of 73.9117 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.169 ns/day, 20.531 hours/ns, 13.530 timesteps/s
60.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.546     | 73.546     | 73.546     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057629   | 0.057629   | 0.057629   |   0.0 |  0.08
Output  | 3.48e-05   | 3.48e-05   | 3.48e-05   |   0.0 |  0.00
Modify  | 0.26845    | 0.26845    | 0.26845    |   0.0 |  0.36
Other   |            | 0.03928    |            |       |  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:      321394.0 ave      321394 max      321394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 321394
Ave neighs/atom = 80.348500
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 = 253.205437430424, Press = -3.43684121968353
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13171.662   -13171.662   -13303.223   -13303.223    254.51309    254.51309    67636.349    67636.349    599.08616    599.08616 
   16000   -13168.346   -13168.346   -13299.109   -13299.109    252.96947    252.96947    67704.013    67704.013    313.75052    313.75052 
Loop time of 73.8383 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.170 ns/day, 20.511 hours/ns, 13.543 timesteps/s
60.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.491     | 73.491     | 73.491     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056877   | 0.056877   | 0.056877   |   0.0 |  0.08
Output  | 3.4e-05    | 3.4e-05    | 3.4e-05    |   0.0 |  0.00
Modify  | 0.25111    | 0.25111    | 0.25111    |   0.0 |  0.34
Other   |            | 0.03919    |            |       |  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:      321178.0 ave      321178 max      321178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 321178
Ave neighs/atom = 80.294500
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 = 253.11311942106, Press = -2.21746360357963
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13168.346   -13168.346   -13299.109   -13299.109    252.96947    252.96947    67704.013    67704.013    313.75052    313.75052 
   17000   -13169.383   -13169.383   -13301.198   -13301.198     255.0043     255.0043    67703.592    67703.592    121.39179    121.39179 
Loop time of 75.5302 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.144 ns/day, 20.981 hours/ns, 13.240 timesteps/s
59.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.204     | 75.204     | 75.204     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047239   | 0.047239   | 0.047239   |   0.0 |  0.06
Output  | 3.41e-05   | 3.41e-05   | 3.41e-05   |   0.0 |  0.00
Modify  | 0.25882    | 0.25882    | 0.25882    |   0.0 |  0.34
Other   |            | 0.02004    |            |       |  0.03

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:      321100.0 ave      321100 max      321100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 321100
Ave neighs/atom = 80.275000
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 = 253.097909217108, Press = -1.96374664106032
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13169.383   -13169.383   -13301.198   -13301.198     255.0043     255.0043    67703.592    67703.592    121.39179    121.39179 
   18000   -13164.551   -13164.551   -13298.004   -13298.004    258.17327    258.17327    67746.659    67746.659   -7.5067037   -7.5067037 
Loop time of 74.8712 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.154 ns/day, 20.798 hours/ns, 13.356 timesteps/s
59.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.564     | 74.564     | 74.564     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047405   | 0.047405   | 0.047405   |   0.0 |  0.06
Output  | 5.84e-05   | 5.84e-05   | 5.84e-05   |   0.0 |  0.00
Modify  | 0.24116    | 0.24116    | 0.24116    |   0.0 |  0.32
Other   |            | 0.01907    |            |       |  0.03

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:      321070.0 ave      321070 max      321070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 321070
Ave neighs/atom = 80.267500
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 = 253.131500859406, Press = -1.49964012426388
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13164.551   -13164.551   -13298.004   -13298.004    258.17327    258.17327    67746.659    67746.659   -7.5067037   -7.5067037 
   19000   -13170.483   -13170.483   -13301.178   -13301.178    252.83756    252.83756    67740.099    67740.099   -285.92033   -285.92033 
Loop time of 74.4558 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.160 ns/day, 20.682 hours/ns, 13.431 timesteps/s
60.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.149     | 74.149     | 74.149     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036774   | 0.036774   | 0.036774   |   0.0 |  0.05
Output  | 2.86e-05   | 2.86e-05   | 2.86e-05   |   0.0 |  0.00
Modify  | 0.24805    | 0.24805    | 0.24805    |   0.0 |  0.33
Other   |            | 0.02248    |            |       |  0.03

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:      320752.0 ave      320752 max      320752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320752
Ave neighs/atom = 80.188000
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 = 253.252531047648, Press = -1.21585556340771
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13170.483   -13170.483   -13301.178   -13301.178    252.83756    252.83756    67740.099    67740.099   -285.92033   -285.92033 
   20000   -13166.145   -13166.145   -13298.326   -13298.326    255.71269    255.71269    67820.687    67820.687   -797.60669   -797.60669 
Loop time of 73.341 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.178 ns/day, 20.373 hours/ns, 13.635 timesteps/s
61.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.991     | 72.991     | 72.991     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042525   | 0.042525   | 0.042525   |   0.0 |  0.06
Output  | 3.38e-05   | 3.38e-05   | 3.38e-05   |   0.0 |  0.00
Modify  | 0.28796    | 0.28796    | 0.28796    |   0.0 |  0.39
Other   |            | 0.01945    |            |       |  0.03

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:      320806.0 ave      320806 max      320806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320806
Ave neighs/atom = 80.201500
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 = 253.303423511226, Press = -1.49758147420801
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13166.145   -13166.145   -13298.326   -13298.326    255.71269    255.71269    67820.687    67820.687   -797.60669   -797.60669 
   21000   -13172.129   -13172.129   -13303.974   -13303.974    255.06367    255.06367    67796.009    67796.009   -1065.9934   -1065.9934 
Loop time of 73.1004 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.182 ns/day, 20.306 hours/ns, 13.680 timesteps/s
61.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.777     | 72.777     | 72.777     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03692    | 0.03692    | 0.03692    |   0.0 |  0.05
Output  | 5.75e-05   | 5.75e-05   | 5.75e-05   |   0.0 |  0.00
Modify  | 0.22718    | 0.22718    | 0.22718    |   0.0 |  0.31
Other   |            | 0.05931    |            |       |  0.08

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:      320598.0 ave      320598 max      320598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320598
Ave neighs/atom = 80.149500
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 = 253.364325072102, Press = -1.18727919784999
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13172.129   -13172.129   -13303.974   -13303.974    255.06367    255.06367    67796.009    67796.009   -1065.9934   -1065.9934 
   22000   -13171.398   -13171.398   -13303.117   -13303.117     254.8199     254.8199    67819.715    67819.715   -1198.4869   -1198.4869 
Loop time of 72.6318 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.190 ns/day, 20.175 hours/ns, 13.768 timesteps/s
61.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.38      | 72.38      | 72.38      |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046766   | 0.046766   | 0.046766   |   0.0 |  0.06
Output  | 2.75e-05   | 2.75e-05   | 2.75e-05   |   0.0 |  0.00
Modify  | 0.18611    | 0.18611    | 0.18611    |   0.0 |  0.26
Other   |            | 0.01905    |            |       |  0.03

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:      320460.0 ave      320460 max      320460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320460
Ave neighs/atom = 80.115000
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 = 253.401283938486, Press = -1.08202552361593
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13171.398   -13171.398   -13303.117   -13303.117     254.8199     254.8199    67819.715    67819.715   -1198.4869   -1198.4869 
   23000     -13169.5     -13169.5   -13299.219   -13299.219    250.95026    250.95026    67787.533    67787.533   -598.50581   -598.50581 
Loop time of 70.988 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.217 ns/day, 19.719 hours/ns, 14.087 timesteps/s
62.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.604     | 70.604     | 70.604     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036756   | 0.036756   | 0.036756   |   0.0 |  0.05
Output  | 2.92e-05   | 2.92e-05   | 2.92e-05   |   0.0 |  0.00
Modify  | 0.32784    | 0.32784    | 0.32784    |   0.0 |  0.46
Other   |            | 0.01917    |            |       |  0.03

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:      320428.0 ave      320428 max      320428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320428
Ave neighs/atom = 80.107000
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
67720.1160244745

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0