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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.032082714140415*${_u_distance}
variable latticeconst_converted equal 4.032082714140415*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.03208271414042
Lattice spacing in x,y,z = 4.03208 4.03208 4.03208
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.3208 40.3208 40.3208)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000494957 secs

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

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


mass          1 ${mass_converted}
mass          1 26.981538

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

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 65552.3549080547 Angstroms^3

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

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*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 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.55805
  ghost atom cutoff = 7.55805
  binsize = 3.77903, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.55805
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13288.468   -13288.468       -13440       -13440       293.15       293.15    65552.355    65552.355    2469.0759    2469.0759 
    1000   -13129.994   -13129.994   -13291.279   -13291.279    312.01822    312.01822     66417.99     66417.99    979.83687    979.83687 
Loop time of 15.2128 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.679 ns/day, 4.226 hours/ns, 65.734 timesteps/s
85.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.989     | 14.989     | 14.989     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0488     | 0.0488     | 0.0488     |   0.0 |  0.32
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.15843    | 0.15843    | 0.15843    |   0.0 |  1.04
Other   |            | 0.01616    |            |       |  0.11

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

Total # of neighbors = 536000
Ave neighs/atom = 134
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13129.994   -13129.994   -13291.279   -13291.279    312.01822    312.01822     66417.99     66417.99    979.83687    979.83687 
    2000   -13139.073   -13139.073   -13290.108   -13290.108    292.18762    292.18762    66469.218    66469.218    68.150009    68.150009 
Loop time of 15.353 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.628 ns/day, 4.265 hours/ns, 65.134 timesteps/s
92.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.145     | 15.145     | 15.145     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037087   | 0.037087   | 0.037087   |   0.0 |  0.24
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.15362    | 0.15362    | 0.15362    |   0.0 |  1.00
Other   |            | 0.01712    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  428420 ave 428420 max 428420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428420
Ave neighs/atom = 107.105
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13139.073   -13139.073   -13290.108   -13290.108    292.18762    292.18762    66469.218    66469.218    68.150009    68.150009 
    3000   -13137.981   -13137.981   -13289.919   -13289.919    293.93514    293.93514    66488.505    66488.505   -291.65109   -291.65109 
Loop time of 15.0556 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.739 ns/day, 4.182 hours/ns, 66.421 timesteps/s
91.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.842     | 14.842     | 14.842     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035695   | 0.035695   | 0.035695   |   0.0 |  0.24
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.14816    | 0.14816    | 0.14816    |   0.0 |  0.98
Other   |            | 0.02941    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  427238 ave 427238 max 427238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427238
Ave neighs/atom = 106.809
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13137.981   -13137.981   -13289.919   -13289.919    293.93514    293.93514    66488.505    66488.505   -291.65109   -291.65109 
    4000   -13134.777   -13134.777   -13286.557   -13286.557    293.62748    293.62748     66524.09     66524.09   -432.10183   -432.10183 
Loop time of 13.7695 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.275 ns/day, 3.825 hours/ns, 72.624 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.569     | 13.569     | 13.569     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036918   | 0.036918   | 0.036918   |   0.0 |  0.27
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.14726    | 0.14726    | 0.14726    |   0.0 |  1.07
Other   |            | 0.01645    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  427164 ave 427164 max 427164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427164
Ave neighs/atom = 106.791
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13134.777   -13134.777   -13286.557   -13286.557    293.62748    293.62748     66524.09     66524.09   -432.10183   -432.10183 
    5000   -13140.463   -13140.463   -13290.012   -13290.012     289.3137     289.3137    66504.966    66504.966   -412.06902   -412.06902 
Loop time of 14.4176 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.993 ns/day, 4.005 hours/ns, 69.360 timesteps/s
97.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.213     | 14.213     | 14.213     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036823   | 0.036823   | 0.036823   |   0.0 |  0.26
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.15119    | 0.15119    | 0.15119    |   0.0 |  1.05
Other   |            | 0.01682    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426688 ave 426688 max 426688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426688
Ave neighs/atom = 106.672
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 = 290.924240860981, Press = -405.291574145488
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13140.463   -13140.463   -13290.012   -13290.012     289.3137     289.3137    66504.966    66504.966   -412.06902   -412.06902 
    6000   -13134.743   -13134.743   -13287.847   -13287.847    296.18991    296.18991    66592.484    66592.484   -1189.1176   -1189.1176 
Loop time of 14.7744 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.848 ns/day, 4.104 hours/ns, 67.685 timesteps/s
97.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.55      | 14.55      | 14.55      |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049721   | 0.049721   | 0.049721   |   0.0 |  0.34
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.15781    | 0.15781    | 0.15781    |   0.0 |  1.07
Other   |            | 0.01714    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426642 ave 426642 max 426642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426642
Ave neighs/atom = 106.66
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 = 292.97911243269, Press = -46.6398102072612
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13134.743   -13134.743   -13287.847   -13287.847    296.18991    296.18991    66592.484    66592.484   -1189.1176   -1189.1176 
    7000   -13139.981   -13139.981   -13289.085   -13289.085    288.45081    288.45081    66571.553    66571.553   -1024.0253   -1024.0253 
Loop time of 14.4078 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.997 ns/day, 4.002 hours/ns, 69.407 timesteps/s
97.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.199     | 14.199     | 14.199     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035917   | 0.035917   | 0.035917   |   0.0 |  0.25
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.15592    | 0.15592    | 0.15592    |   0.0 |  1.08
Other   |            | 0.01688    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  425338 ave 425338 max 425338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425338
Ave neighs/atom = 106.335
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 = 292.960471069181, Press = -15.4641727955026
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13139.981   -13139.981   -13289.085   -13289.085    288.45081    288.45081    66571.553    66571.553   -1024.0253   -1024.0253 
    8000   -13137.091   -13137.091   -13287.603   -13287.603    291.17589    291.17589    66555.553    66555.553   -758.46122   -758.46122 
Loop time of 14.1267 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.116 ns/day, 3.924 hours/ns, 70.788 timesteps/s
98.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.921     | 13.921     | 13.921     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035484   | 0.035484   | 0.035484   |   0.0 |  0.25
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.15378    | 0.15378    | 0.15378    |   0.0 |  1.09
Other   |            | 0.01651    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  425264 ave 425264 max 425264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425264
Ave neighs/atom = 106.316
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 = 292.917789136309, Press = -4.47309256659938
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13137.091   -13137.091   -13287.603   -13287.603    291.17589    291.17589    66555.553    66555.553   -758.46122   -758.46122 
    9000   -13138.582   -13138.582    -13290.44    -13290.44    293.77784    293.77784    66517.006    66517.006   -502.41663   -502.41663 
Loop time of 14.6854 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.883 ns/day, 4.079 hours/ns, 68.095 timesteps/s
94.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.478     | 14.478     | 14.478     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035768   | 0.035768   | 0.035768   |   0.0 |  0.24
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.15422    | 0.15422    | 0.15422    |   0.0 |  1.05
Other   |            | 0.01768    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  425860 ave 425860 max 425860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425860
Ave neighs/atom = 106.465
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 = 292.789733703093, Press = -2.41159573453992
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13138.582   -13138.582    -13290.44    -13290.44    293.77784    293.77784    66517.006    66517.006   -502.41663   -502.41663 
   10000   -13137.183   -13137.183   -13290.929   -13290.929    297.43182    297.43182     66487.49     66487.49   -22.860248   -22.860248 
Loop time of 14.7306 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.865 ns/day, 4.092 hours/ns, 67.886 timesteps/s
96.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.521     | 14.521     | 14.521     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036105   | 0.036105   | 0.036105   |   0.0 |  0.25
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.15662    | 0.15662    | 0.15662    |   0.0 |  1.06
Other   |            | 0.01711    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426264 ave 426264 max 426264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426264
Ave neighs/atom = 106.566
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 = 292.813921892673, Press = -3.77800977125142
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13137.183   -13137.183   -13290.929   -13290.929    297.43182    297.43182     66487.49     66487.49   -22.860248   -22.860248 
   11000   -13133.342   -13133.342   -13287.321   -13287.321    297.88225    297.88225    66493.415    66493.415   -76.983795   -76.983795 
Loop time of 14.5879 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.923 ns/day, 4.052 hours/ns, 68.550 timesteps/s
95.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.382     | 14.382     | 14.382     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035637   | 0.035637   | 0.035637   |   0.0 |  0.24
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.15358    | 0.15358    | 0.15358    |   0.0 |  1.05
Other   |            | 0.01653    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426618 ave 426618 max 426618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426618
Ave neighs/atom = 106.654
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 = 292.688398317462, Press = -2.58138984776345
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13133.342   -13133.342   -13287.321   -13287.321    297.88225    297.88225    66493.415    66493.415   -76.983795   -76.983795 
   12000    -13137.56    -13137.56   -13288.158   -13288.158    291.34066    291.34066    66450.021    66450.021     352.8587     352.8587 
Loop time of 15.5893 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.542 ns/day, 4.330 hours/ns, 64.147 timesteps/s
89.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.351     | 15.351     | 15.351     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036114   | 0.036114   | 0.036114   |   0.0 |  0.23
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.17276    | 0.17276    | 0.17276    |   0.0 |  1.11
Other   |            | 0.02951    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426688 ave 426688 max 426688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426688
Ave neighs/atom = 106.672
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 = 292.881078528384, Press = -3.25297561229925
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -13137.56    -13137.56   -13288.158   -13288.158    291.34066    291.34066    66450.021    66450.021     352.8587     352.8587 
   13000   -13138.802   -13138.802    -13289.46    -13289.46    291.45822    291.45822     66432.86     66432.86    456.69538    456.69538 
Loop time of 14.4132 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.995 ns/day, 4.004 hours/ns, 69.381 timesteps/s
97.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.203     | 14.203     | 14.203     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035981   | 0.035981   | 0.035981   |   0.0 |  0.25
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.15716    | 0.15716    | 0.15716    |   0.0 |  1.09
Other   |            | 0.01668    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  428150 ave 428150 max 428150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428150
Ave neighs/atom = 107.037
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 = 293.126062884197, Press = -5.68230077122424
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13138.802   -13138.802    -13289.46    -13289.46    291.45822    291.45822     66432.86     66432.86    456.69538    456.69538 
   14000   -13134.024   -13134.024    -13286.22    -13286.22    294.43211    294.43211     66476.34     66476.34    219.19385    219.19385 
Loop time of 14.352 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.020 ns/day, 3.987 hours/ns, 69.677 timesteps/s
98.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.141     | 14.141     | 14.141     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036373   | 0.036373   | 0.036373   |   0.0 |  0.25
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.15807    | 0.15807    | 0.15807    |   0.0 |  1.10
Other   |            | 0.01693    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  428252 ave 428252 max 428252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428252
Ave neighs/atom = 107.063
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 = 293.200654923617, Press = -7.76510923464935
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13134.024   -13134.024    -13286.22    -13286.22    294.43211    294.43211     66476.34     66476.34    219.19385    219.19385 
   15000   -13137.944   -13137.944   -13290.943   -13290.943    295.98743    295.98743     66499.38     66499.38    -276.2239    -276.2239 
Loop time of 14.9663 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.773 ns/day, 4.157 hours/ns, 66.817 timesteps/s
93.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.743     | 14.743     | 14.743     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036189   | 0.036189   | 0.036189   |   0.0 |  0.24
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.16265    | 0.16265    | 0.16265    |   0.0 |  1.09
Other   |            | 0.02474    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  427550 ave 427550 max 427550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427550
Ave neighs/atom = 106.888
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 = 293.074531070441, Press = -5.76669631861126
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13137.944   -13137.944   -13290.943   -13290.943    295.98743    295.98743     66499.38     66499.38    -276.2239    -276.2239 
   16000   -13135.784   -13135.784    -13287.48    -13287.48    293.46536    293.46536    66525.346    66525.346   -357.55013   -357.55013 
Loop time of 14.7719 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.849 ns/day, 4.103 hours/ns, 67.696 timesteps/s
94.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.536     | 14.536     | 14.536     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043368   | 0.043368   | 0.043368   |   0.0 |  0.29
Output  | 0.005801   | 0.005801   | 0.005801   |   0.0 |  0.04
Modify  | 0.16731    | 0.16731    | 0.16731    |   0.0 |  1.13
Other   |            | 0.01911    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426544 ave 426544 max 426544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426544
Ave neighs/atom = 106.636
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 = 293.110050415907, Press = -3.55617827032189
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13135.784   -13135.784    -13287.48    -13287.48    293.46536    293.46536    66525.346    66525.346   -357.55013   -357.55013 
   17000   -13138.122   -13138.122   -13287.493   -13287.493    288.96816    288.96816    66509.785    66509.785   -350.09779   -350.09779 
Loop time of 19.3693 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.461 ns/day, 5.380 hours/ns, 51.628 timesteps/s
72.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.144     | 19.144     | 19.144     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036402   | 0.036402   | 0.036402   |   0.0 |  0.19
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.17221    | 0.17221    | 0.17221    |   0.0 |  0.89
Other   |            | 0.01673    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426514 ave 426514 max 426514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426514
Ave neighs/atom = 106.629
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 = 293.194558647163, Press = -3.09777166879797
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13138.122   -13138.122   -13287.493   -13287.493    288.96816    288.96816    66509.785    66509.785   -350.09779   -350.09779 
   18000   -13140.755   -13140.755   -13289.214   -13289.214    287.20507    287.20507    66511.894    66511.894   -361.89645   -361.89645 
Loop time of 16.3513 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.284 ns/day, 4.542 hours/ns, 61.157 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    | 16.112     | 16.112     | 16.112     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036092   | 0.036092   | 0.036092   |   0.0 |  0.22
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.186      | 0.186      | 0.186      |   0.0 |  1.14
Other   |            | 0.01697    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426618 ave 426618 max 426618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426618
Ave neighs/atom = 106.654
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 = 293.259408189642, Press = -3.24029511930732
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13140.755   -13140.755   -13289.214   -13289.214    287.20507    287.20507    66511.894    66511.894   -361.89645   -361.89645 
   19000   -13135.575   -13135.575   -13288.629   -13288.629    296.09414    296.09414    66541.144    66541.144   -622.48021   -622.48021 
Loop time of 14.9718 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.771 ns/day, 4.159 hours/ns, 66.792 timesteps/s
92.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.741     | 14.741     | 14.741     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035537   | 0.035537   | 0.035537   |   0.0 |  0.24
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.17866    | 0.17866    | 0.17866    |   0.0 |  1.19
Other   |            | 0.01673    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426076 ave 426076 max 426076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426076
Ave neighs/atom = 106.519
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 = 293.140423879084, Press = -1.4690721561058
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13135.575   -13135.575   -13288.629   -13288.629    296.09414    296.09414    66541.144    66541.144   -622.48021   -622.48021 
   20000   -13143.182   -13143.182   -13290.483   -13290.483    284.96491    284.96491    66511.373    66511.373   -569.57062   -569.57062 
Loop time of 18.1298 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.766 ns/day, 5.036 hours/ns, 55.158 timesteps/s
75.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.856     | 17.856     | 17.856     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03994    | 0.03994    | 0.03994    |   0.0 |  0.22
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.21727    | 0.21727    | 0.21727    |   0.0 |  1.20
Other   |            | 0.01639    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  425568 ave 425568 max 425568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425568
Ave neighs/atom = 106.392
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 = 293.067052065167, Press = -0.835048195737814
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13143.182   -13143.182   -13290.483   -13290.483    284.96491    284.96491    66511.373    66511.373   -569.57062   -569.57062 
   21000   -13138.033   -13138.033   -13288.791   -13288.791    291.65074    291.65074    66554.784    66554.784   -878.80689   -878.80689 
Loop time of 16.6443 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.191 ns/day, 4.623 hours/ns, 60.080 timesteps/s
83.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.436     | 16.436     | 16.436     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036077   | 0.036077   | 0.036077   |   0.0 |  0.22
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.1552     | 0.1552     | 0.1552     |   0.0 |  0.93
Other   |            | 0.0168     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426502 ave 426502 max 426502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426502
Ave neighs/atom = 106.626
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
66482.4495038431

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0