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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.044650807976723*${_u_distance}
variable latticeconst_converted equal 4.044650807976723*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04465080797672
Lattice spacing in x,y,z = 4.0446508 4.0446508 4.0446508
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.446508 40.446508 40.446508)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.001 seconds

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

kim_interactions Al
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_KimSeolJi_2017_PtAl__MO_793141037706_000
pair_coeff * * Al
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66167.2521387954    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.2521387954/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.2521387954/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.2521387954/(1*1*${_u_distance})
variable      V0_metal equal 66167.2521387954/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66167.2521387954*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66167.2521387954 Angstroms^3

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

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13278.129   -13278.129       -13440       -13440       313.15       313.15    66167.252    66167.252    2613.0319    2613.0319 
    1000    -13098.01    -13098.01   -13268.515   -13268.515     329.8529     329.8529    67537.287    67537.287   -684.15226   -684.15226 
Loop time of 233.763 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.370 ns/day, 64.934 hours/ns, 4.278 timesteps/s
52.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 233.43     | 233.43     | 233.43     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095824   | 0.095824   | 0.095824   |   0.0 |  0.04
Output  | 5.06e-05   | 5.06e-05   | 5.06e-05   |   0.0 |  0.00
Modify  | 0.22105    | 0.22105    | 0.22105    |   0.0 |  0.09
Other   |            | 0.0187     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      536000.0 ave      536000 max      536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134.00000
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) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -13098.01    -13098.01   -13268.515   -13268.515     329.8529     329.8529    67537.287    67537.287   -684.15226   -684.15226 
    2000   -13115.997   -13115.997    -13275.36    -13275.36    308.29727    308.29727    67450.684    67450.684   -367.26725   -367.26725 
Loop time of 272.026 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.318 ns/day, 75.563 hours/ns, 3.676 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 271.6      | 271.6      | 271.6      |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098856   | 0.098856   | 0.098856   |   0.0 |  0.04
Output  | 4.95e-05   | 4.95e-05   | 4.95e-05   |   0.0 |  0.00
Modify  | 0.31062    | 0.31062    | 0.31062    |   0.0 |  0.11
Other   |            | 0.01869    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5996.00 ave        5996 max        5996 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      538852.0 ave      538852 max      538852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538852
Ave neighs/atom = 134.71300
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) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13115.997   -13115.997    -13275.36    -13275.36    308.29727    308.29727    67450.684    67450.684   -367.26725   -367.26725 
    3000    -13103.79    -13103.79   -13261.847   -13261.847    305.77011    305.77011    67429.741    67429.741    751.59021    751.59021 
Loop time of 275.383 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.314 ns/day, 76.495 hours/ns, 3.631 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 275.03     | 275.03     | 275.03     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038813   | 0.038813   | 0.038813   |   0.0 |  0.01
Output  | 4.51e-05   | 4.51e-05   | 4.51e-05   |   0.0 |  0.00
Modify  | 0.271      | 0.271      | 0.271      |   0.0 |  0.10
Other   |            | 0.0387     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6028.00 ave        6028 max        6028 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      538982.0 ave      538982 max      538982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538982
Ave neighs/atom = 134.74550
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) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -13103.79    -13103.79   -13261.847   -13261.847    305.77011    305.77011    67429.741    67429.741    751.59021    751.59021 
    4000   -13113.018   -13113.018    -13271.11    -13271.11    305.84106    305.84106    67427.599    67427.599    102.02005    102.02005 
Loop time of 270.615 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.319 ns/day, 75.171 hours/ns, 3.695 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 270.04     | 270.04     | 270.04     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07428    | 0.07428    | 0.07428    |   0.0 |  0.03
Output  | 4.07e-05   | 4.07e-05   | 4.07e-05   |   0.0 |  0.00
Modify  | 0.4399     | 0.4399     | 0.4399     |   0.0 |  0.16
Other   |            | 0.06129    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6012.00 ave        6012 max        6012 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      539162.0 ave      539162 max      539162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539162
Ave neighs/atom = 134.79050
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) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13113.018   -13113.018    -13271.11    -13271.11    305.84106    305.84106    67427.599    67427.599    102.02005    102.02005 
    5000   -13107.987   -13107.987   -13267.709   -13267.709    308.99136    308.99136    67511.889    67511.889   -545.01485   -545.01485 
Loop time of 267.581 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.323 ns/day, 74.328 hours/ns, 3.737 timesteps/s
48.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 267.2      | 267.2      | 267.2      |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098502   | 0.098502   | 0.098502   |   0.0 |  0.04
Output  | 3.78e-05   | 3.78e-05   | 3.78e-05   |   0.0 |  0.00
Modify  | 0.26452    | 0.26452    | 0.26452    |   0.0 |  0.10
Other   |            | 0.01905    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6031.00 ave        6031 max        6031 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      539096.0 ave      539096 max      539096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539096
Ave neighs/atom = 134.77400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 317.13292454587, Press = -186.969024513302
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13107.987   -13107.987   -13267.709   -13267.709    308.99136    308.99136    67511.889    67511.889   -545.01485   -545.01485 
    6000   -13108.827   -13108.827   -13270.895   -13270.895     313.5311     313.5311    67454.552    67454.552   -80.290817   -80.290817 
Loop time of 259.996 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.332 ns/day, 72.221 hours/ns, 3.846 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 259.52     | 259.52     | 259.52     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069116   | 0.069116   | 0.069116   |   0.0 |  0.03
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.3664     | 0.3664     | 0.3664     |   0.0 |  0.14
Other   |            | 0.03898    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5984.00 ave        5984 max        5984 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      539024.0 ave      539024 max      539024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539024
Ave neighs/atom = 134.75600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.762119547448, Press = 31.0736549204919
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13108.827   -13108.827   -13270.895   -13270.895     313.5311     313.5311    67454.552    67454.552   -80.290817   -80.290817 
    7000   -13109.975   -13109.975   -13273.111   -13273.111     315.5984     315.5984    67300.245    67300.245    1537.6322    1537.6322 
Loop time of 260.259 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.332 ns/day, 72.294 hours/ns, 3.842 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 259.74     | 259.74     | 259.74     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079087   | 0.079087   | 0.079087   |   0.0 |  0.03
Output  | 3.83e-05   | 3.83e-05   | 3.83e-05   |   0.0 |  0.00
Modify  | 0.41743    | 0.41743    | 0.41743    |   0.0 |  0.16
Other   |            | 0.01883    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6022.00 ave        6022 max        6022 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      539100.0 ave      539100 max      539100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539100
Ave neighs/atom = 134.77500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.180326864953, Press = -9.31791178494428
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13109.975   -13109.975   -13273.111   -13273.111     315.5984     315.5984    67300.245    67300.245    1537.6322    1537.6322 
    8000   -13108.808   -13108.808   -13271.001   -13271.001    313.77387    313.77387    67487.081    67487.081   -508.19195   -508.19195 
Loop time of 255.954 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.338 ns/day, 71.098 hours/ns, 3.907 timesteps/s
50.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 255.61     | 255.61     | 255.61     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039097   | 0.039097   | 0.039097   |   0.0 |  0.02
Output  | 3.69e-05   | 3.69e-05   | 3.69e-05   |   0.0 |  0.00
Modify  | 0.28344    | 0.28344    | 0.28344    |   0.0 |  0.11
Other   |            | 0.01838    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6018.00 ave        6018 max        6018 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      539348.0 ave      539348 max      539348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539348
Ave neighs/atom = 134.83700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.850385225738, Press = -10.6058496609507
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13108.808   -13108.808   -13271.001   -13271.001    313.77387    313.77387    67487.081    67487.081   -508.19195   -508.19195 
    9000   -13114.433   -13114.433   -13276.509   -13276.509      313.546      313.546    67465.528    67465.528   -604.55534   -604.55534 
Loop time of 259.236 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.333 ns/day, 72.010 hours/ns, 3.857 timesteps/s
50.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 258.84     | 258.84     | 258.84     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049421   | 0.049421   | 0.049421   |   0.0 |  0.02
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.29127    | 0.29127    | 0.29127    |   0.0 |  0.11
Other   |            | 0.05883    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6054.00 ave        6054 max        6054 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      538892.0 ave      538892 max      538892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538892
Ave neighs/atom = 134.72300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.670534064711, Press = 0.491177655312371
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13114.433   -13114.433   -13276.509   -13276.509      313.546      313.546    67465.528    67465.528   -604.55534   -604.55534 
   10000    -13108.13    -13108.13   -13271.048   -13271.048     315.1775     315.1775    67422.412    67422.412    204.71641    204.71641 
Loop time of 239.796 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.360 ns/day, 66.610 hours/ns, 4.170 timesteps/s
54.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 239.32     | 239.32     | 239.32     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078861   | 0.078861   | 0.078861   |   0.0 |  0.03
Output  | 3.78e-05   | 3.78e-05   | 3.78e-05   |   0.0 |  0.00
Modify  | 0.36176    | 0.36176    | 0.36176    |   0.0 |  0.15
Other   |            | 0.03868    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5994.00 ave        5994 max        5994 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      538996.0 ave      538996 max      538996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538996
Ave neighs/atom = 134.74900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.466599233623, Press = 0.130584937239991
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -13108.13    -13108.13   -13271.048   -13271.048     315.1775     315.1775    67422.412    67422.412    204.71641    204.71641 
   11000   -13109.892   -13109.892   -13273.734   -13273.734     316.9646     316.9646    67421.911    67421.911    99.211916    99.211916 
Loop time of 209.164 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.413 ns/day, 58.101 hours/ns, 4.781 timesteps/s
61.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 208.87     | 208.87     | 208.87     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038534   | 0.038534   | 0.038534   |   0.0 |  0.02
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.24088    | 0.24088    | 0.24088    |   0.0 |  0.12
Other   |            | 0.01847    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6017.00 ave        6017 max        6017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      538982.0 ave      538982 max      538982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538982
Ave neighs/atom = 134.74550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.429907893481, Press = -3.78076146267109
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13109.892   -13109.892   -13273.734   -13273.734     316.9646     316.9646    67421.911    67421.911    99.211916    99.211916 
   12000   -13108.149   -13108.149   -13269.985   -13269.985    313.08258    313.08258    67573.517    67573.517   -1368.4828   -1368.4828 
Loop time of 180.439 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.479 ns/day, 50.122 hours/ns, 5.542 timesteps/s
71.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 180.14     | 180.14     | 180.14     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0783     | 0.0783     | 0.0783     |   0.0 |  0.04
Output  | 3.77e-05   | 3.77e-05   | 3.77e-05   |   0.0 |  0.00
Modify  | 0.20077    | 0.20077    | 0.20077    |   0.0 |  0.11
Other   |            | 0.01857    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5968.00 ave        5968 max        5968 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      538896.0 ave      538896 max      538896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538896
Ave neighs/atom = 134.72400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.831578528961, Press = -5.81053507455286
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13108.149   -13108.149   -13269.985   -13269.985    313.08258    313.08258    67573.517    67573.517   -1368.4828   -1368.4828 
   13000   -13108.537   -13108.537   -13271.134   -13271.134    314.55577    314.55577    67492.607    67492.607   -547.00409   -547.00409 
Loop time of 184.107 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.469 ns/day, 51.141 hours/ns, 5.432 timesteps/s
70.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 183.78     | 183.78     | 183.78     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058769   | 0.058769   | 0.058769   |   0.0 |  0.03
Output  | 2.94e-05   | 2.94e-05   | 2.94e-05   |   0.0 |  0.00
Modify  | 0.24591    | 0.24591    | 0.24591    |   0.0 |  0.13
Other   |            | 0.0186     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5952.00 ave        5952 max        5952 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      538734.0 ave      538734 max      538734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538734
Ave neighs/atom = 134.68350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.887307041458, Press = 5.52224042348186
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13108.537   -13108.537   -13271.134   -13271.134    314.55577    314.55577    67492.607    67492.607   -547.00409   -547.00409 
   14000   -13103.835   -13103.835   -13270.275   -13270.275    321.98826    321.98826     67393.49     67393.49    665.55015    665.55015 
Loop time of 177.949 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.486 ns/day, 49.430 hours/ns, 5.620 timesteps/s
73.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 177.67     | 177.67     | 177.67     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058877   | 0.058877   | 0.058877   |   0.0 |  0.03
Output  | 2.93e-05   | 2.93e-05   | 2.93e-05   |   0.0 |  0.00
Modify  | 0.20235    | 0.20235    | 0.20235    |   0.0 |  0.11
Other   |            | 0.0186     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6050.00 ave        6050 max        6050 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      539002.0 ave      539002 max      539002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539002
Ave neighs/atom = 134.75050
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.158065469315, Press = -0.78298128833516
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13103.835   -13103.835   -13270.275   -13270.275    321.98826    321.98826     67393.49     67393.49    665.55015    665.55015 
   15000   -13111.235   -13111.235   -13272.691   -13272.691    312.34757    312.34757    67454.362    67454.362   -227.05851   -227.05851 
Loop time of 170.33 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.507 ns/day, 47.314 hours/ns, 5.871 timesteps/s
76.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 170.03     | 170.03     | 170.03     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038749   | 0.038749   | 0.038749   |   0.0 |  0.02
Output  | 3.44e-05   | 3.44e-05   | 3.44e-05   |   0.0 |  0.00
Modify  | 0.23887    | 0.23887    | 0.23887    |   0.0 |  0.14
Other   |            | 0.01872    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6011.00 ave        6011 max        6011 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      539282.0 ave      539282 max      539282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539282
Ave neighs/atom = 134.82050
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.222459529019, Press = -3.12578837757269
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13111.235   -13111.235   -13272.691   -13272.691    312.34757    312.34757    67454.362    67454.362   -227.05851   -227.05851 
   16000    -13103.88    -13103.88    -13266.86    -13266.86    315.29442    315.29442    67556.932    67556.932   -932.56011   -932.56011 
Loop time of 162.211 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.533 ns/day, 45.059 hours/ns, 6.165 timesteps/s
79.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 161.95     | 161.95     | 161.95     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058953   | 0.058953   | 0.058953   |   0.0 |  0.04
Output  | 2.93e-05   | 2.93e-05   | 2.93e-05   |   0.0 |  0.00
Modify  | 0.18158    | 0.18158    | 0.18158    |   0.0 |  0.11
Other   |            | 0.01853    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6050.00 ave        6050 max        6050 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      539030.0 ave      539030 max      539030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539030
Ave neighs/atom = 134.75750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.350419266146, Press = 0.267928160993642
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -13103.88    -13103.88    -13266.86    -13266.86    315.29442    315.29442    67556.932    67556.932   -932.56011   -932.56011 
   17000   -13110.651   -13110.651   -13270.715   -13270.715    309.65572    309.65572    67391.147    67391.147    584.15679    584.15679 
Loop time of 163.226 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.529 ns/day, 45.341 hours/ns, 6.126 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    | 162.97     | 162.97     | 162.97     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037998   | 0.037998   | 0.037998   |   0.0 |  0.02
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.18262    | 0.18262    | 0.18262    |   0.0 |  0.11
Other   |            | 0.03858    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5958.00 ave        5958 max        5958 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      538938.0 ave      538938 max      538938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538938
Ave neighs/atom = 134.73450
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.402569237561, Press = 3.14531110348618
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13110.651   -13110.651   -13270.715   -13270.715    309.65572    309.65572    67391.147    67391.147    584.15679    584.15679 
   18000   -13108.247   -13108.247   -13271.201   -13271.201    315.24501    315.24501    67393.263    67393.263     604.8423     604.8423 
Loop time of 162.361 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.532 ns/day, 45.100 hours/ns, 6.159 timesteps/s
79.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 162.08     | 162.08     | 162.08     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039163   | 0.039163   | 0.039163   |   0.0 |  0.02
Output  | 2.94e-05   | 2.94e-05   | 2.94e-05   |   0.0 |  0.00
Modify  | 0.22736    | 0.22736    | 0.22736    |   0.0 |  0.14
Other   |            | 0.01854    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6103.00 ave        6103 max        6103 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      539204.0 ave      539204 max      539204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539204
Ave neighs/atom = 134.80100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.388520852332, Press = -1.48474989225606
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13108.247   -13108.247   -13271.201   -13271.201    315.24501    315.24501    67393.263    67393.263     604.8423     604.8423 
   19000   -13111.893   -13111.893   -13273.239   -13273.239    312.13506    312.13506    67471.341    67471.341   -544.76388   -544.76388 
Loop time of 164.641 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.525 ns/day, 45.734 hours/ns, 6.074 timesteps/s
79.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 164.36     | 164.36     | 164.36     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038666   | 0.038666   | 0.038666   |   0.0 |  0.02
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.22363    | 0.22363    | 0.22363    |   0.0 |  0.14
Other   |            | 0.01885    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6038.00 ave        6038 max        6038 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      539110.0 ave      539110 max      539110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539110
Ave neighs/atom = 134.77750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.264978698911, Press = -0.996142905059827
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13111.893   -13111.893   -13273.239   -13273.239    312.13506    312.13506    67471.341    67471.341   -544.76388   -544.76388 
   20000   -13108.326   -13108.326   -13272.194   -13272.194    317.01338    317.01338    67454.151    67454.151   -185.00605   -185.00605 
Loop time of 165.879 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.521 ns/day, 46.078 hours/ns, 6.028 timesteps/s
77.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 165.6      | 165.6      | 165.6      |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059001   | 0.059001   | 0.059001   |   0.0 |  0.04
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.20292    | 0.20292    | 0.20292    |   0.0 |  0.12
Other   |            | 0.01861    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6060.00 ave        6060 max        6060 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      538992.0 ave      538992 max      538992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538992
Ave neighs/atom = 134.74800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.19421108448, Press = 0.204478010194327
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13108.326   -13108.326   -13272.194   -13272.194    317.01338    317.01338    67454.151    67454.151   -185.00605   -185.00605 
   21000   -13108.061   -13108.061     -13268.9     -13268.9    311.15429    311.15429    67375.759    67375.759    890.91358    890.91358 
Loop time of 171.874 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.503 ns/day, 47.743 hours/ns, 5.818 timesteps/s
75.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 171.59     | 171.59     | 171.59     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038875   | 0.038875   | 0.038875   |   0.0 |  0.02
Output  | 6.04e-05   | 6.04e-05   | 6.04e-05   |   0.0 |  0.00
Modify  | 0.20364    | 0.20364    | 0.20364    |   0.0 |  0.12
Other   |            | 0.0387     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6011.00 ave        6011 max        6011 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      538998.0 ave      538998 max      538998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538998
Ave neighs/atom = 134.74950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.17057074001, Press = -0.839512130237299
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13108.061   -13108.061     -13268.9     -13268.9    311.15429    311.15429    67375.759    67375.759    890.91358    890.91358 
   22000   -13111.025   -13111.025   -13270.742   -13270.742    308.98367    308.98367    67518.981    67518.981   -902.37745   -902.37745 
Loop time of 161.661 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.534 ns/day, 44.906 hours/ns, 6.186 timesteps/s
80.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 161.42     | 161.42     | 161.42     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03837    | 0.03837    | 0.03837    |   0.0 |  0.02
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.18301    | 0.18301    | 0.18301    |   0.0 |  0.11
Other   |            | 0.01848    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6020.00 ave        6020 max        6020 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      539152.0 ave      539152 max      539152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539152
Ave neighs/atom = 134.78800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.193333735269, Press = -4.70311026529438
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13111.025   -13111.025   -13270.742   -13270.742    308.98367    308.98367    67518.981    67518.981   -902.37745   -902.37745 
   23000   -13107.098   -13107.098   -13267.612   -13267.612    310.52567    310.52567    67541.633    67541.633   -877.22506   -877.22506 
Loop time of 160.613 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.538 ns/day, 44.615 hours/ns, 6.226 timesteps/s
80.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 160.33     | 160.33     | 160.33     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038141   | 0.038141   | 0.038141   |   0.0 |  0.02
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.22251    | 0.22251    | 0.22251    |   0.0 |  0.14
Other   |            | 0.01839    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6006.00 ave        6006 max        6006 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      538980.0 ave      538980 max      538980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538980
Ave neighs/atom = 134.74500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.181486301172, Press = 1.30208308667874
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13107.098   -13107.098   -13267.612   -13267.612    310.52567    310.52567    67541.633    67541.633   -877.22506   -877.22506 
   24000   -13108.367   -13108.367   -13272.537   -13272.537    317.59678    317.59678    67392.425    67392.425    553.61564    553.61564 
Loop time of 159.569 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.541 ns/day, 44.325 hours/ns, 6.267 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    | 159.29     | 159.29     | 159.29     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05876    | 0.05876    | 0.05876    |   0.0 |  0.04
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.18139    | 0.18139    | 0.18139    |   0.0 |  0.11
Other   |            | 0.03866    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6026.00 ave        6026 max        6026 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      538796.0 ave      538796 max      538796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538796
Ave neighs/atom = 134.69900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.211789431724, Press = 0.687756211868967
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13108.367   -13108.367   -13272.537   -13272.537    317.59678    317.59678    67392.425    67392.425    553.61564    553.61564 
   25000   -13111.934   -13111.934   -13271.346   -13271.346    308.39313    308.39313    67399.149    67399.149    433.98857    433.98857 
Loop time of 147.643 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.585 ns/day, 41.012 hours/ns, 6.773 timesteps/s
88.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 147.39     | 147.39     | 147.39     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038448   | 0.038448   | 0.038448   |   0.0 |  0.03
Output  | 2.95e-05   | 2.95e-05   | 2.95e-05   |   0.0 |  0.00
Modify  | 0.20111    | 0.20111    | 0.20111    |   0.0 |  0.14
Other   |            | 0.01846    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6009.00 ave        6009 max        6009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      539100.0 ave      539100 max      539100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539100
Ave neighs/atom = 134.77500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.21590332522, Press = -1.45782764215803
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13111.934   -13111.934   -13271.346   -13271.346    308.39313    308.39313    67399.149    67399.149    433.98857    433.98857 
   26000   -13107.646   -13107.646   -13270.276   -13270.276    314.61932    314.61932    67527.691    67527.691   -894.25418   -894.25418 
Loop time of 153.674 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.562 ns/day, 42.687 hours/ns, 6.507 timesteps/s
83.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 153.41     | 153.41     | 153.41     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058208   | 0.058208   | 0.058208   |   0.0 |  0.04
Output  | 2.96e-05   | 2.96e-05   | 2.96e-05   |   0.0 |  0.00
Modify  | 0.18284    | 0.18284    | 0.18284    |   0.0 |  0.12
Other   |            | 0.01849    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6013.00 ave        6013 max        6013 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      539200.0 ave      539200 max      539200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539200
Ave neighs/atom = 134.80000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.132122492975, Press = -0.45267665343757
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13107.646   -13107.646   -13270.276   -13270.276    314.61932    314.61932    67527.691    67527.691   -894.25418   -894.25418 
   27000   -13113.373   -13113.373   -13275.602   -13275.602     313.8428     313.8428    67387.451    67387.451    316.32364    316.32364 
Loop time of 153.7 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.562 ns/day, 42.694 hours/ns, 6.506 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    | 153.38     | 153.38     | 153.38     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099289   | 0.099289   | 0.099289   |   0.0 |  0.06
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.20239    | 0.20239    | 0.20239    |   0.0 |  0.13
Other   |            | 0.01863    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6045.00 ave        6045 max        6045 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      538922.0 ave      538922 max      538922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538922
Ave neighs/atom = 134.73050
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.10332837819, Press = 2.61501135256616
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13113.373   -13113.373   -13275.602   -13275.602     313.8428     313.8428    67387.451    67387.451    316.32364    316.32364 
   28000   -13108.735   -13108.735   -13267.881   -13267.881    307.87777    307.87777    67319.042    67319.042    1611.7491    1611.7491 
Loop time of 152.985 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.565 ns/day, 42.496 hours/ns, 6.537 timesteps/s
84.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 152.7      | 152.7      | 152.7      |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059262   | 0.059262   | 0.059262   |   0.0 |  0.04
Output  | 3.9e-05    | 3.9e-05    | 3.9e-05    |   0.0 |  0.00
Modify  | 0.20196    | 0.20196    | 0.20196    |   0.0 |  0.13
Other   |            | 0.02211    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6002.00 ave        6002 max        6002 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      539112.0 ave      539112 max      539112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539112
Ave neighs/atom = 134.77800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.113243453576, Press = -1.10401618713797
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13108.735   -13108.735   -13267.881   -13267.881    307.87777    307.87777    67319.042    67319.042    1611.7491    1611.7491 
   29000   -13102.657   -13102.657   -13266.168   -13266.168    316.32191    316.32191    67524.658    67524.658   -523.21587   -523.21587 
Loop time of 151.857 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.569 ns/day, 42.182 hours/ns, 6.585 timesteps/s
85.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 151.5      | 151.5      | 151.5      |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088693   | 0.088693   | 0.088693   |   0.0 |  0.06
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.24744    | 0.24744    | 0.24744    |   0.0 |  0.16
Other   |            | 0.01855    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6059.00 ave        6059 max        6059 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      539372.0 ave      539372 max      539372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539372
Ave neighs/atom = 134.84300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.146457541261, Press = -0.729414895752762
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13102.657   -13102.657   -13266.168   -13266.168    316.32191    316.32191    67524.658    67524.658   -523.21587   -523.21587 
   30000   -13109.822   -13109.822   -13272.567   -13272.567    314.84116    314.84116    67466.107    67466.107    -318.3849    -318.3849 
Loop time of 154.608 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.559 ns/day, 42.947 hours/ns, 6.468 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    | 154.33     | 154.33     | 154.33     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058202   | 0.058202   | 0.058202   |   0.0 |  0.04
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.20306    | 0.20306    | 0.20306    |   0.0 |  0.13
Other   |            | 0.01847    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5990.00 ave        5990 max        5990 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      538914.0 ave      538914 max      538914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538914
Ave neighs/atom = 134.72850
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.232713354285, Press = 0.541625457888877
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13109.822   -13109.822   -13272.567   -13272.567    314.84116    314.84116    67466.107    67466.107    -318.3849    -318.3849 
   31000   -13101.993   -13101.993   -13267.577   -13267.577    320.33492    320.33492    67391.602    67391.602    910.32743    910.32743 
Loop time of 152.203 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.568 ns/day, 42.279 hours/ns, 6.570 timesteps/s
84.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 151.96     | 151.96     | 151.96     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058622   | 0.058622   | 0.058622   |   0.0 |  0.04
Output  | 3.15e-05   | 3.15e-05   | 3.15e-05   |   0.0 |  0.00
Modify  | 0.16569    | 0.16569    | 0.16569    |   0.0 |  0.11
Other   |            | 0.02007    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6026.00 ave        6026 max        6026 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      538998.0 ave      538998 max      538998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538998
Ave neighs/atom = 134.74950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
67446.695736573

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0