# 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 3.653344042599202*${_u_distance}
variable latticeconst_converted equal 3.653344042599202*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.6533440425992
Lattice spacing in x,y,z = 3.65334 3.65334 3.65334
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.5334 36.5334 36.5334)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.001122 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

kim_interactions Cu
#=== BEGIN kim_interactions ==================================
pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Cu__MO_673777079812_004
pair_coeff * * Cu 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 48760.9005096776    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48760.9005096776/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48760.9005096776/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 48760.9005096776/(1*1*${_u_distance})
variable      V0_metal equal 48760.9005096776/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 48760.9005096776*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 48760.9005096776 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 8.76342
  ghost atom cutoff = 8.76342
  binsize = 4.38171, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.76342
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -12955.562   -12955.562   -13096.756   -13096.756       273.15       273.15    48760.901    48760.901     3092.899     3092.899 
    1000   -12803.433   -12803.433   -12951.365   -12951.365    286.18465    286.18465      49055.6      49055.6   -881.82051   -881.82051 
Loop time of 26.4313 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.269 ns/day, 7.342 hours/ns, 37.834 timesteps/s
73.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.96      | 25.96      | 25.96      |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085065   | 0.085065   | 0.085065   |   0.0 |  0.32
Output  | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 |   0.0 |  0.00
Modify  | 0.35931    | 0.35931    | 0.35931    |   0.0 |  1.36
Other   |            | 0.02695    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  896000 ave 896000 max 896000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 896000
Ave neighs/atom = 224
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) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -12803.433   -12803.433   -12951.365   -12951.365    286.18465    286.18465      49055.6      49055.6   -881.82051   -881.82051 
    2000   -12814.404   -12814.404   -12950.644   -12950.644    263.56566    263.56566    49036.853    49036.853    -976.4375    -976.4375 
Loop time of 24.7658 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.489 ns/day, 6.879 hours/ns, 40.378 timesteps/s
80.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.384     | 24.384     | 24.384     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071916   | 0.071916   | 0.071916   |   0.0 |  0.29
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.27964    | 0.27964    | 0.27964    |   0.0 |  1.13
Other   |            | 0.02983    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  894876 ave 894876 max 894876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894876
Ave neighs/atom = 223.719
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) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -12814.404   -12814.404   -12950.644   -12950.644    263.56566    263.56566    49036.853    49036.853    -976.4375    -976.4375 
    3000   -12812.704   -12812.704   -12953.132   -12953.132    271.66665    271.66665    48972.639    48972.639     643.1656     643.1656 
Loop time of 27.9835 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.088 ns/day, 7.773 hours/ns, 35.735 timesteps/s
71.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.572     | 27.572     | 27.572     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071321   | 0.071321   | 0.071321   |   0.0 |  0.25
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.29063    | 0.29063    | 0.29063    |   0.0 |  1.04
Other   |            | 0.04905    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  895044 ave 895044 max 895044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895044
Ave neighs/atom = 223.761
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) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -12812.704   -12812.704   -12953.132   -12953.132    271.66665    271.66665    48972.639    48972.639     643.1656     643.1656 
    4000   -12810.521   -12810.521    -12950.25    -12950.25    270.31601    270.31601     48959.14     48959.14    915.89307    915.89307 
Loop time of 27.9948 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.086 ns/day, 7.776 hours/ns, 35.721 timesteps/s
72.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.511     | 27.511     | 27.511     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12037    | 0.12037    | 0.12037    |   0.0 |  0.43
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.31805    | 0.31805    | 0.31805    |   0.0 |  1.14
Other   |            | 0.04552    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  895312 ave 895312 max 895312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895312
Ave neighs/atom = 223.828
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) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -12810.521   -12810.521    -12950.25    -12950.25    270.31601    270.31601     48959.14     48959.14    915.89307    915.89307 
    5000   -12813.641   -12813.641   -12954.858   -12954.858    273.19361    273.19361    49044.591    49044.591   -1152.2467   -1152.2467 
Loop time of 27.1216 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.186 ns/day, 7.534 hours/ns, 36.871 timesteps/s
72.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.706     | 26.706     | 26.706     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12518    | 0.12518    | 0.12518    |   0.0 |  0.46
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.26013    | 0.26013    | 0.26013    |   0.0 |  0.96
Other   |            | 0.03068    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  895354 ave 895354 max 895354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895354
Ave neighs/atom = 223.839
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 = 272.883330573527, Press = 290.430389749499
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -12813.641   -12813.641   -12954.858   -12954.858    273.19361    273.19361    49044.591    49044.591   -1152.2467   -1152.2467 
    6000    -12808.86    -12808.86   -12952.593   -12952.593    278.06254    278.06254    49044.945    49044.945   -1087.4393   -1087.4393 
Loop time of 25.7386 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.357 ns/day, 7.150 hours/ns, 38.852 timesteps/s
76.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.298     | 25.298     | 25.298     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13753    | 0.13753    | 0.13753    |   0.0 |  0.53
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.276      | 0.276      | 0.276      |   0.0 |  1.07
Other   |            | 0.02683    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  894956 ave 894956 max 894956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894956
Ave neighs/atom = 223.739
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 = 272.605389616163, Press = -30.6235632763373
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -12808.86    -12808.86   -12952.593   -12952.593    278.06254    278.06254    49044.945    49044.945   -1087.4393   -1087.4393 
    7000   -12814.495   -12814.495   -12954.345   -12954.345     270.5509     270.5509    48947.649    48947.649    1091.7066    1091.7066 
Loop time of 25.2764 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.418 ns/day, 7.021 hours/ns, 39.563 timesteps/s
79.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.899     | 24.899     | 24.899     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10279    | 0.10279    | 0.10279    |   0.0 |  0.41
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.23446    | 0.23446    | 0.23446    |   0.0 |  0.93
Other   |            | 0.03999    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  894886 ave 894886 max 894886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894886
Ave neighs/atom = 223.721
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 = 272.946977214056, Press = 1.16628438390335
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -12814.495   -12814.495   -12954.345   -12954.345     270.5509     270.5509    48947.649    48947.649    1091.7066    1091.7066 
    8000   -12810.729   -12810.729   -12953.146   -12953.146    275.51564    275.51564    48976.159    48976.159    583.99883    583.99883 
Loop time of 26.5584 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.253 ns/day, 7.377 hours/ns, 37.653 timesteps/s
74.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.091     | 26.091     | 26.091     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16536    | 0.16536    | 0.16536    |   0.0 |  0.62
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.27483    | 0.27483    | 0.27483    |   0.0 |  1.03
Other   |            | 0.02741    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  895722 ave 895722 max 895722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895722
Ave neighs/atom = 223.93
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 = 273.105929102798, Press = 13.5062552728831
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -12810.729   -12810.729   -12953.146   -12953.146    275.51564    275.51564    48976.159    48976.159    583.99883    583.99883 
    9000   -12810.589   -12810.589   -12954.443   -12954.443    278.29515    278.29515    49025.225    49025.225   -512.76363   -512.76363 
Loop time of 28.8586 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.994 ns/day, 8.016 hours/ns, 34.652 timesteps/s
69.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.396     | 28.396     | 28.396     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072822   | 0.072822   | 0.072822   |   0.0 |  0.25
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.33689    | 0.33689    | 0.33689    |   0.0 |  1.17
Other   |            | 0.05328    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  895270 ave 895270 max 895270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895270
Ave neighs/atom = 223.817
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 = 273.02580686245, Press = 7.61774660721267
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -12810.589   -12810.589   -12954.443   -12954.443    278.29515    278.29515    49025.225    49025.225   -512.76363   -512.76363 
   10000   -12813.738   -12813.738    -12954.27    -12954.27     271.8691     271.8691    49006.141    49006.141   -247.61587   -247.61587 
Loop time of 25.5462 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.382 ns/day, 7.096 hours/ns, 39.145 timesteps/s
78.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.139     | 25.139     | 25.139     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07499    | 0.07499    | 0.07499    |   0.0 |  0.29
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.30539    | 0.30539    | 0.30539    |   0.0 |  1.20
Other   |            | 0.02668    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  895234 ave 895234 max 895234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895234
Ave neighs/atom = 223.809
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 = 273.073665865759, Press = 1.70447045811851
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -12813.738   -12813.738    -12954.27    -12954.27     271.8691     271.8691    49006.141    49006.141   -247.61587   -247.61587 
   11000   -12807.755   -12807.755   -12950.073   -12950.073    275.32348    275.32348    48997.269    48997.269     157.6379     157.6379 
Loop time of 34.3389 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.516 ns/day, 9.539 hours/ns, 29.122 timesteps/s
58.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.778     | 33.778     | 33.778     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16622    | 0.16622    | 0.16622    |   0.0 |  0.48
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.35416    | 0.35416    | 0.35416    |   0.0 |  1.03
Other   |            | 0.04038    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  895272 ave 895272 max 895272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895272
Ave neighs/atom = 223.818
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 = 273.373605197386, Press = 3.63645355316371
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -12807.755   -12807.755   -12950.073   -12950.073    275.32348    275.32348    48997.269    48997.269     157.6379     157.6379 
   12000   -12810.424   -12810.424   -12951.012   -12951.012    271.97732    271.97732    48985.898    48985.898    336.24629    336.24629 
Loop time of 25.5745 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.378 ns/day, 7.104 hours/ns, 39.101 timesteps/s
78.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.108     | 25.108     | 25.108     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08486    | 0.08486    | 0.08486    |   0.0 |  0.33
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.35476    | 0.35476    | 0.35476    |   0.0 |  1.39
Other   |            | 0.0271     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  895314 ave 895314 max 895314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895314
Ave neighs/atom = 223.828
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 = 273.256886039514, Press = 3.14007389701679
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -12810.424   -12810.424   -12951.012   -12951.012    271.97732    271.97732    48985.898    48985.898    336.24629    336.24629 
   13000   -12813.339   -12813.339   -12955.848   -12955.848    275.69448    275.69448    49017.637    49017.637   -544.43476   -544.43476 
Loop time of 25.5621 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.380 ns/day, 7.101 hours/ns, 39.120 timesteps/s
79.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.165     | 25.165     | 25.165     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071963   | 0.071963   | 0.071963   |   0.0 |  0.28
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.29775    | 0.29775    | 0.29775    |   0.0 |  1.16
Other   |            | 0.02739    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  895490 ave 895490 max 895490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895490
Ave neighs/atom = 223.873
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 = 273.292197072245, Press = 3.57867216007938
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -12813.339   -12813.339   -12955.848   -12955.848    275.69448    275.69448    49017.637    49017.637   -544.43476   -544.43476 
   14000   -12808.646   -12808.646    -12950.96    -12950.96    275.31605    275.31605    49044.823    49044.823   -946.93485   -946.93485 
Loop time of 31.0214 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.785 ns/day, 8.617 hours/ns, 32.236 timesteps/s
63.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.455     | 30.455     | 30.455     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14284    | 0.14284    | 0.14284    |   0.0 |  0.46
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.37844    | 0.37844    | 0.37844    |   0.0 |  1.22
Other   |            | 0.04507    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  895174 ave 895174 max 895174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895174
Ave neighs/atom = 223.793
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 = 273.273036382441, Press = 1.85038114078128
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -12808.646   -12808.646    -12950.96    -12950.96    275.31605    275.31605    49044.823    49044.823   -946.93485   -946.93485 
   15000   -12816.819   -12816.819   -12955.868   -12955.868    269.00013    269.00013    49021.446    49021.446   -637.46749   -637.46749 
Loop time of 27.2113 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.175 ns/day, 7.559 hours/ns, 36.749 timesteps/s
73.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.718     | 26.718     | 26.718     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10337    | 0.10337    | 0.10337    |   0.0 |  0.38
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.33985    | 0.33985    | 0.33985    |   0.0 |  1.25
Other   |            | 0.05002    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  894916 ave 894916 max 894916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894916
Ave neighs/atom = 223.729
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 = 273.133339547231, Press = -2.09073254241346
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -12816.819   -12816.819   -12955.868   -12955.868    269.00013    269.00013    49021.446    49021.446   -637.46749   -637.46749 
   16000   -12810.166   -12810.166   -12954.538   -12954.538    279.29745    279.29745    48934.165    48934.165    1499.9288    1499.9288 
Loop time of 25.2924 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.416 ns/day, 7.026 hours/ns, 39.538 timesteps/s
80.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.919     | 24.919     | 24.919     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085263   | 0.085263   | 0.085263   |   0.0 |  0.34
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.2607     | 0.2607     | 0.2607     |   0.0 |  1.03
Other   |            | 0.02751    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  895080 ave 895080 max 895080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895080
Ave neighs/atom = 223.77
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 = 273.100105725877, Press = -0.927761439424067
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -12810.166   -12810.166   -12954.538   -12954.538    279.29745    279.29745    48934.165    48934.165    1499.9288    1499.9288 
   17000   -12813.096   -12813.096   -12953.058   -12953.058    270.76514    270.76514    48940.325    48940.325    1195.2661    1195.2661 
Loop time of 24.3704 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.545 ns/day, 6.770 hours/ns, 41.033 timesteps/s
83.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.975     | 23.975     | 23.975     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08493    | 0.08493    | 0.08493    |   0.0 |  0.35
Output  | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 |   0.0 |  0.00
Modify  | 0.27022    | 0.27022    | 0.27022    |   0.0 |  1.11
Other   |            | 0.04029    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  895654 ave 895654 max 895654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895654
Ave neighs/atom = 223.913
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 = 273.177067460199, Press = 5.45663349307734
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -12813.096   -12813.096   -12953.058   -12953.058    270.76514    270.76514    48940.325    48940.325    1195.2661    1195.2661 
   18000   -12807.687   -12807.687   -12950.059   -12950.059    275.42866    275.42866     49026.22     49026.22   -472.13602   -472.13602 
Loop time of 24.9921 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.457 ns/day, 6.942 hours/ns, 40.013 timesteps/s
81.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.549     | 24.549     | 24.549     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085466   | 0.085466   | 0.085466   |   0.0 |  0.34
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.31707    | 0.31707    | 0.31707    |   0.0 |  1.27
Other   |            | 0.04061    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  895552 ave 895552 max 895552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895552
Ave neighs/atom = 223.888
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 = 273.28624211397, Press = 1.80415933493996
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -12807.687   -12807.687   -12950.059   -12950.059    275.42866    275.42866     49026.22     49026.22   -472.13602   -472.13602 
   19000   -12813.555   -12813.555    -12953.48    -12953.48    270.69418    270.69418    49019.085    49019.085   -580.65338   -580.65338 
Loop time of 28.5518 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.026 ns/day, 7.931 hours/ns, 35.024 timesteps/s
69.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.05      | 28.05      | 28.05      |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072213   | 0.072213   | 0.072213   |   0.0 |  0.25
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.38453    | 0.38453    | 0.38453    |   0.0 |  1.35
Other   |            | 0.04503    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  895118 ave 895118 max 895118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895118
Ave neighs/atom = 223.78
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 = 273.326304086857, Press = -0.739247952024823
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -12813.555   -12813.555    -12953.48    -12953.48    270.69418    270.69418    49019.085    49019.085   -580.65338   -580.65338 
   20000   -12809.566   -12809.566     -12950.1     -12950.1    271.87116    271.87116    48955.368    48955.368    1039.9104    1039.9104 
Loop time of 26.8386 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.219 ns/day, 7.455 hours/ns, 37.260 timesteps/s
73.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.408     | 26.408     | 26.408     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070911   | 0.070911   | 0.070911   |   0.0 |  0.26
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.33277    | 0.33277    | 0.33277    |   0.0 |  1.24
Other   |            | 0.02659    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  895138 ave 895138 max 895138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895138
Ave neighs/atom = 223.785
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 = 273.394169292846, Press = -0.0862153208145689
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -12809.566   -12809.566     -12950.1     -12950.1    271.87116    271.87116    48955.368    48955.368    1039.9104    1039.9104 
   21000   -12815.612   -12815.612   -12953.378   -12953.378    266.51798    266.51798    48942.315    48942.315    1130.5491    1130.5491 
Loop time of 26.7076 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.235 ns/day, 7.419 hours/ns, 37.442 timesteps/s
75.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.25      | 26.25      | 26.25      |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10639    | 0.10639    | 0.10639    |   0.0 |  0.40
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.2984     | 0.2984     | 0.2984     |   0.0 |  1.12
Other   |            | 0.053      |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  895496 ave 895496 max 895496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895496
Ave neighs/atom = 223.874
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 = 273.34906641276, Press = 2.85743686644234
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -12815.612   -12815.612   -12953.378   -12953.378    266.51798    266.51798    48942.315    48942.315    1130.5491    1130.5491 
   22000   -12811.995   -12811.995   -12951.761   -12951.761    270.38824    270.38824    49053.627    49053.627   -1226.1941   -1226.1941 
Loop time of 24.9671 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.461 ns/day, 6.935 hours/ns, 40.053 timesteps/s
81.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.547     | 24.547     | 24.547     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085604   | 0.085604   | 0.085604   |   0.0 |  0.34
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.3075     | 0.3075     | 0.3075     |   0.0 |  1.23
Other   |            | 0.02722    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  895568 ave 895568 max 895568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895568
Ave neighs/atom = 223.892
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 = 273.229635197627, Press = 4.21322807497292
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -12811.995   -12811.995   -12951.761   -12951.761    270.38824    270.38824    49053.627    49053.627   -1226.1941   -1226.1941 
   23000   -12816.691   -12816.691   -12953.408   -12953.408    264.48764    264.48764    49061.256    49061.256   -1484.2751   -1484.2751 
Loop time of 32.176 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.685 ns/day, 8.938 hours/ns, 31.079 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    | 31.615     | 31.615     | 31.615     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12765    | 0.12765    | 0.12765    |   0.0 |  0.40
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.38457    | 0.38457    | 0.38457    |   0.0 |  1.20
Other   |            | 0.04856    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  894840 ave 894840 max 894840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894840
Ave neighs/atom = 223.71
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 = 273.184455170917, Press = -0.905050340561394
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -12816.691   -12816.691   -12953.408   -12953.408    264.48764    264.48764    49061.256    49061.256   -1484.2751   -1484.2751 
   24000    -12809.54    -12809.54   -12953.599   -12953.599    278.69045    278.69045    48973.199    48973.199    661.32589    661.32589 
Loop time of 25.8014 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.349 ns/day, 7.167 hours/ns, 38.758 timesteps/s
78.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.423     | 25.423     | 25.423     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090422   | 0.090422   | 0.090422   |   0.0 |  0.35
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.2602     | 0.2602     | 0.2602     |   0.0 |  1.01
Other   |            | 0.02739    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  894816 ave 894816 max 894816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894816
Ave neighs/atom = 223.704
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 = 273.150436632639, Press = 0.430146534633965
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -12809.54    -12809.54   -12953.599   -12953.599    278.69045    278.69045    48973.199    48973.199    661.32589    661.32589 
   25000   -12807.829   -12807.829   -12950.937   -12950.937     276.8531     276.8531    48987.442    48987.442    347.86446    347.86446 
Loop time of 23.3065 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.707 ns/day, 6.474 hours/ns, 42.907 timesteps/s
84.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.928     | 22.928     | 22.928     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084017   | 0.084017   | 0.084017   |   0.0 |  0.36
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.26752    | 0.26752    | 0.26752    |   0.0 |  1.15
Other   |            | 0.02672    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  895484 ave 895484 max 895484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895484
Ave neighs/atom = 223.871
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 = 273.183354123573, Press = 2.05079261820274
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -12807.829   -12807.829   -12950.937   -12950.937     276.8531     276.8531    48987.442    48987.442    347.86446    347.86446 
   26000   -12813.562   -12813.562   -12954.081   -12954.081    271.84382    271.84382    49028.559    49028.559   -777.43857   -777.43857 
Loop time of 25.7913 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.350 ns/day, 7.164 hours/ns, 38.773 timesteps/s
78.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.357     | 25.357     | 25.357     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1173     | 0.1173     | 0.1173     |   0.0 |  0.45
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.28696    | 0.28696    | 0.28696    |   0.0 |  1.11
Other   |            | 0.02975    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  895520 ave 895520 max 895520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895520
Ave neighs/atom = 223.88
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 = 273.257243684243, Press = 1.54943512647294
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -12813.562   -12813.562   -12954.081   -12954.081    271.84382    271.84382    49028.559    49028.559   -777.43857   -777.43857 
   27000    -12810.73    -12810.73   -12954.388   -12954.388    277.91655    277.91655    49059.986    49059.986   -1494.9254   -1494.9254 
Loop time of 25.2996 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.415 ns/day, 7.028 hours/ns, 39.526 timesteps/s
79.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.944     | 24.944     | 24.944     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090513   | 0.090513   | 0.090513   |   0.0 |  0.36
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.23779    | 0.23779    | 0.23779    |   0.0 |  0.94
Other   |            | 0.02719    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  895230 ave 895230 max 895230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895230
Ave neighs/atom = 223.808
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 = 273.287982981827, Press = -1.20380831939602
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000    -12810.73    -12810.73   -12954.388   -12954.388    277.91655    277.91655    49059.986    49059.986   -1494.9254   -1494.9254 
   28000    -12813.46    -12813.46   -12952.889   -12952.889    269.73543    269.73543    48935.445    48935.445    1544.5533    1544.5533 
Loop time of 23.9472 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.608 ns/day, 6.652 hours/ns, 41.759 timesteps/s
83.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.53      | 23.53      | 23.53      |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098067   | 0.098067   | 0.098067   |   0.0 |  0.41
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.23174    | 0.23174    | 0.23174    |   0.0 |  0.97
Other   |            | 0.08717    |            |       |  0.36

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  894966 ave 894966 max 894966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894966
Ave neighs/atom = 223.742
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 = 273.285590357254, Press = -1.39316073570205
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000    -12813.46    -12813.46   -12952.889   -12952.889    269.73543    269.73543    48935.445    48935.445    1544.5533    1544.5533 
   29000   -12810.201   -12810.201   -12952.644   -12952.644    275.56483    275.56483    48943.049    48943.049    1426.9003    1426.9003 
Loop time of 23.5651 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.666 ns/day, 6.546 hours/ns, 42.436 timesteps/s
84.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.183     | 23.183     | 23.183     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084682   | 0.084682   | 0.084682   |   0.0 |  0.36
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.27007    | 0.27007    | 0.27007    |   0.0 |  1.15
Other   |            | 0.02689    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  895612 ave 895612 max 895612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895612
Ave neighs/atom = 223.903
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 = 273.264503097995, Press = 2.55881535251075
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -12810.201   -12810.201   -12952.644   -12952.644    275.56483    275.56483    48943.049    48943.049    1426.9003    1426.9003 
   30000   -12807.614   -12807.614   -12951.843   -12951.843    279.01972    279.01972    49038.031    49038.031   -792.15848   -792.15848 
Loop time of 26.6824 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.238 ns/day, 7.412 hours/ns, 37.478 timesteps/s
74.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.251     | 26.251     | 26.251     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094593   | 0.094593   | 0.094593   |   0.0 |  0.35
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.30956    | 0.30956    | 0.30956    |   0.0 |  1.16
Other   |            | 0.02705    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  895620 ave 895620 max 895620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895620
Ave neighs/atom = 223.905
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 = 273.241312752717, Press = 2.02782255005203
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -12807.614   -12807.614   -12951.843   -12951.843    279.01972    279.01972    49038.031    49038.031   -792.15848   -792.15848 
   31000   -12813.863   -12813.863   -12952.866   -12952.866    268.91008    268.91008    49023.317    49023.317   -574.37419   -574.37419 
Loop time of 24.2741 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.559 ns/day, 6.743 hours/ns, 41.196 timesteps/s
81.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.893     | 23.893     | 23.893     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07608    | 0.07608    | 0.07608    |   0.0 |  0.31
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.27807    | 0.27807    | 0.27807    |   0.0 |  1.15
Other   |            | 0.02647    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  895018 ave 895018 max 895018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895018
Ave neighs/atom = 223.755
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
48999.7066118709

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0