# 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 4.075408697128296*${_u_distance}
variable latticeconst_converted equal 4.075408697128296*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.0754086971283
Lattice spacing in x,y,z = 4.07541 4.07541 4.07541
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.7541 40.7541 40.7541)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00106502 secs

variable mass_converted equal 107.8682*${_u_mass}
variable mass_converted equal 107.8682*1

kim_interactions Ag
#=== BEGIN kim_interactions ==================================
pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ag__MO_861893969202_004
pair_coeff * * Ag 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67688.2839308043    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67688.2839308043/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67688.2839308043/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67688.2839308043/(1*1*${_u_distance})
variable      V0_metal equal 67688.2839308043/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67688.2839308043*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67688.2839308043 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 = 10.667
  ghost atom cutoff = 10.667
  binsize = 5.33348, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10.667
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11759.008   -11759.008   -11900.202   -11900.202       273.15       273.15    67688.284    67688.284    2228.0302    2228.0302 
    1000    -11606.61    -11606.61   -11753.193   -11753.193    283.57499    283.57499    68444.177    68444.177    227.91826    227.91826 
Loop time of 43.4347 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.989 ns/day, 12.065 hours/ns, 23.023 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    | 42.937     | 42.937     | 42.937     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12404    | 0.12404    | 0.12404    |   0.0 |  0.29
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.3151     | 0.3151     | 0.3151     |   0.0 |  0.73
Other   |            | 0.05874    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.28e+06 ave 1.28e+06 max 1.28e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1280000
Ave neighs/atom = 320
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) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -11606.61    -11606.61   -11753.193   -11753.193    283.57499    283.57499    68444.177    68444.177    227.91826    227.91826 
    2000   -11619.269   -11619.269   -11762.924   -11762.924    277.91031    277.91031    68432.533    68432.533   -166.96907   -166.96907 
Loop time of 48.6074 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.778 ns/day, 13.502 hours/ns, 20.573 timesteps/s
65.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.046     | 48.046     | 48.046     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13021    | 0.13021    | 0.13021    |   0.0 |  0.27
Output  | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 |   0.0 |  0.00
Modify  | 0.38765    | 0.38765    | 0.38765    |   0.0 |  0.80
Other   |            | 0.04311    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27789e+06 ave 1.27789e+06 max 1.27789e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277886
Ave neighs/atom = 319.471
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) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11619.269   -11619.269   -11762.924   -11762.924    277.91031    277.91031    68432.533    68432.533   -166.96907   -166.96907 
    3000   -11613.665   -11613.665   -11756.612   -11756.612    276.54146    276.54146    68473.677    68473.677    -420.5103    -420.5103 
Loop time of 47.7146 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.811 ns/day, 13.254 hours/ns, 20.958 timesteps/s
65.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.23      | 47.23      | 47.23      |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11769    | 0.11769    | 0.11769    |   0.0 |  0.25
Output  | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 |   0.0 |  0.00
Modify  | 0.32416    | 0.32416    | 0.32416    |   0.0 |  0.68
Other   |            | 0.04227    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27843e+06 ave 1.27843e+06 max 1.27843e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278430
Ave neighs/atom = 319.608
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) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11613.665   -11613.665   -11756.612   -11756.612    276.54146    276.54146    68473.677    68473.677    -420.5103    -420.5103 
    4000   -11614.687   -11614.687   -11754.162   -11754.162    269.82353    269.82353    68490.846    68490.846   -638.71478   -638.71478 
Loop time of 60.5567 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.427 ns/day, 16.821 hours/ns, 16.513 timesteps/s
51.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.906     | 59.906     | 59.906     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17978    | 0.17978    | 0.17978    |   0.0 |  0.30
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.40515    | 0.40515    | 0.40515    |   0.0 |  0.67
Other   |            | 0.06561    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27762e+06 ave 1.27762e+06 max 1.27762e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277618
Ave neighs/atom = 319.404
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) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11614.687   -11614.687   -11754.162   -11754.162    269.82353    269.82353    68490.846    68490.846   -638.71478   -638.71478 
    5000   -11617.669   -11617.669   -11757.515   -11757.515     270.5418     270.5418     68431.94     68431.94    80.258547    80.258547 
Loop time of 43.6593 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.979 ns/day, 12.128 hours/ns, 22.905 timesteps/s
73.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.154     | 43.154     | 43.154     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1451     | 0.1451     | 0.1451     |   0.0 |  0.33
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.31676    | 0.31676    | 0.31676    |   0.0 |  0.73
Other   |            | 0.04297    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27744e+06 ave 1.27744e+06 max 1.27744e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277436
Ave neighs/atom = 319.359
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 = 272.584496599701, Press = 202.39439719014
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11617.669   -11617.669   -11757.515   -11757.515     270.5418     270.5418     68431.94     68431.94    80.258547    80.258547 
    6000    -11614.17    -11614.17   -11756.222   -11756.222    274.80919    274.80919    68428.635    68428.635    239.32323    239.32323 
Loop time of 42.0081 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.057 ns/day, 11.669 hours/ns, 23.805 timesteps/s
75.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.548     | 41.548     | 41.548     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11033    | 0.11033    | 0.11033    |   0.0 |  0.26
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.30166    | 0.30166    | 0.30166    |   0.0 |  0.72
Other   |            | 0.04786    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27772e+06 ave 1.27772e+06 max 1.27772e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277724
Ave neighs/atom = 319.431
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 = 272.545325312764, Press = 18.6167592192022
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -11614.17    -11614.17   -11756.222   -11756.222    274.80919    274.80919    68428.635    68428.635    239.32323    239.32323 
    7000   -11616.269   -11616.269   -11757.319   -11757.319    272.87015    272.87015    68381.527    68381.527    859.85327    859.85327 
Loop time of 44.0787 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.960 ns/day, 12.244 hours/ns, 22.687 timesteps/s
71.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.581     | 43.581     | 43.581     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12752    | 0.12752    | 0.12752    |   0.0 |  0.29
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.30931    | 0.30931    | 0.30931    |   0.0 |  0.70
Other   |            | 0.06083    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.2781e+06 ave 1.2781e+06 max 1.2781e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278100
Ave neighs/atom = 319.525
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 = 273.025776969922, Press = 4.59045993471442
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11616.269   -11616.269   -11757.319   -11757.319    272.87015    272.87015    68381.527    68381.527    859.85327    859.85327 
    8000   -11612.102   -11612.102    -11757.23    -11757.23    280.75876    280.75876      68429.8      68429.8     212.2951     212.2951 
Loop time of 41.3606 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.089 ns/day, 11.489 hours/ns, 24.178 timesteps/s
76.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.882     | 40.882     | 40.882     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11564    | 0.11564    | 0.11564    |   0.0 |  0.28
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.31965    | 0.31965    | 0.31965    |   0.0 |  0.77
Other   |            | 0.04283    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27805e+06 ave 1.27805e+06 max 1.27805e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278046
Ave neighs/atom = 319.512
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 = 272.950189982823, Press = -9.57135821946178
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11612.102   -11612.102    -11757.23    -11757.23    280.75876    280.75876      68429.8      68429.8     212.2951     212.2951 
    9000   -11619.163   -11619.163   -11756.359   -11756.359    265.41553    265.41553    68510.199    68510.199   -1035.2885   -1035.2885 
Loop time of 43.3523 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.993 ns/day, 12.042 hours/ns, 23.067 timesteps/s
72.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.946     | 42.946     | 42.946     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11046    | 0.11046    | 0.11046    |   0.0 |  0.25
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 0.2658     | 0.2658     | 0.2658     |   0.0 |  0.61
Other   |            | 0.03009    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27787e+06 ave 1.27787e+06 max 1.27787e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277874
Ave neighs/atom = 319.469
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 = 272.977266761672, Press = -1.7286815204434
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11619.163   -11619.163   -11756.359   -11756.359    265.41553    265.41553    68510.199    68510.199   -1035.2885   -1035.2885 
   10000   -11615.755   -11615.755   -11756.973   -11756.973    273.19731    273.19731    68481.621    68481.621   -575.47345   -575.47345 
Loop time of 39.844 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.168 ns/day, 11.068 hours/ns, 25.098 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    | 39.369     | 39.369     | 39.369     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15865    | 0.15865    | 0.15865    |   0.0 |  0.40
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.28621    | 0.28621    | 0.28621    |   0.0 |  0.72
Other   |            | 0.02994    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27774e+06 ave 1.27774e+06 max 1.27774e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277736
Ave neighs/atom = 319.434
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 = 273.051924535265, Press = 3.37419053725857
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11615.755   -11615.755   -11756.973   -11756.973    273.19731    273.19731    68481.621    68481.621   -575.47345   -575.47345 
   11000   -11616.288   -11616.288   -11756.718   -11756.718    271.66977    271.66977    68439.836    68439.836    16.288515    16.288515 
Loop time of 48.7334 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.773 ns/day, 13.537 hours/ns, 20.520 timesteps/s
64.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.201     | 48.201     | 48.201     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1659     | 0.1659     | 0.1659     |   0.0 |  0.34
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.32248    | 0.32248    | 0.32248    |   0.0 |  0.66
Other   |            | 0.04398    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27794e+06 ave 1.27794e+06 max 1.27794e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277942
Ave neighs/atom = 319.486
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 = 273.203766782992, Press = 3.99352915197383
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11616.288   -11616.288   -11756.718   -11756.718    271.66977    271.66977    68439.836    68439.836    16.288515    16.288515 
   12000   -11614.548   -11614.548   -11754.755   -11754.755    271.23884    271.23884    68420.819    68420.819    418.62203    418.62203 
Loop time of 41.0243 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.106 ns/day, 11.396 hours/ns, 24.376 timesteps/s
76.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.564     | 40.564     | 40.564     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10256    | 0.10256    | 0.10256    |   0.0 |  0.25
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.31537    | 0.31537    | 0.31537    |   0.0 |  0.77
Other   |            | 0.04271    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27783e+06 ave 1.27783e+06 max 1.27783e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277834
Ave neighs/atom = 319.459
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 = 273.294190861209, Press = 2.02758190789358
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11614.548   -11614.548   -11754.755   -11754.755    271.23884    271.23884    68420.819    68420.819    418.62203    418.62203 
   13000   -11616.619   -11616.619   -11758.888   -11758.888     275.2289     275.2289    68425.946    68425.946    138.22305    138.22305 
Loop time of 39.7635 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.173 ns/day, 11.045 hours/ns, 25.149 timesteps/s
78.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.332     | 39.332     | 39.332     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12043    | 0.12043    | 0.12043    |   0.0 |  0.30
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.28115    | 0.28115    | 0.28115    |   0.0 |  0.71
Other   |            | 0.02986    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27798e+06 ave 1.27798e+06 max 1.27798e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277976
Ave neighs/atom = 319.494
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 = 273.488974132239, Press = 1.29844461892629
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11616.619   -11616.619   -11758.888   -11758.888     275.2289     275.2289    68425.946    68425.946    138.22305    138.22305 
   14000   -11612.529   -11612.529   -11756.214   -11756.214    277.96773    277.96773    68457.472    68457.472   -161.79762   -161.79762 
Loop time of 39.1008 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.210 ns/day, 10.861 hours/ns, 25.575 timesteps/s
80.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.669     | 38.669     | 38.669     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11837    | 0.11837    | 0.11837    |   0.0 |  0.30
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.28324    | 0.28324    | 0.28324    |   0.0 |  0.72
Other   |            | 0.03022    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.2781e+06 ave 1.2781e+06 max 1.2781e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278096
Ave neighs/atom = 319.524
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 = 273.551526672659, Press = 0.802544774804851
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11612.529   -11612.529   -11756.214   -11756.214    277.96773    277.96773    68457.472    68457.472   -161.79762   -161.79762 
   15000   -11618.073   -11618.073   -11758.894   -11758.894    272.42792    272.42792    68455.597    68455.597   -324.93435   -324.93435 
Loop time of 48.3179 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.788 ns/day, 13.422 hours/ns, 20.696 timesteps/s
65.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.775     | 47.775     | 47.775     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1448     | 0.1448     | 0.1448     |   0.0 |  0.30
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.34192    | 0.34192    | 0.34192    |   0.0 |  0.71
Other   |            | 0.05573    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27777e+06 ave 1.27777e+06 max 1.27777e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277766
Ave neighs/atom = 319.442
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 = 273.537287641368, Press = 0.612264843661442
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11618.073   -11618.073   -11758.894   -11758.894    272.42792    272.42792    68455.597    68455.597   -324.93435   -324.93435 
   16000   -11614.611   -11614.611    -11755.31    -11755.31    272.19235    272.19235    68471.686    68471.686   -354.76046   -354.76046 
Loop time of 39.2823 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.199 ns/day, 10.912 hours/ns, 25.457 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    | 38.797     | 38.797     | 38.797     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092513   | 0.092513   | 0.092513   |   0.0 |  0.24
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.35035    | 0.35035    | 0.35035    |   0.0 |  0.89
Other   |            | 0.04267    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27789e+06 ave 1.27789e+06 max 1.27789e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277890
Ave neighs/atom = 319.473
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 = 273.484464980275, Press = 1.29886475504236
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11614.611   -11614.611    -11755.31    -11755.31    272.19235    272.19235    68471.686    68471.686   -354.76046   -354.76046 
   17000   -11616.489   -11616.489   -11755.067   -11755.067    268.08884    268.08884    68447.222    68447.222   -29.829675   -29.829675 
Loop time of 47.3799 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.824 ns/day, 13.161 hours/ns, 21.106 timesteps/s
66.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.841     | 46.841     | 46.841     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14702    | 0.14702    | 0.14702    |   0.0 |  0.31
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.3618     | 0.3618     | 0.3618     |   0.0 |  0.76
Other   |            | 0.02994    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27791e+06 ave 1.27791e+06 max 1.27791e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277914
Ave neighs/atom = 319.478
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 = 273.484342981703, Press = 2.18866754266528
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -11616.489   -11616.489   -11755.067   -11755.067    268.08884    268.08884    68447.222    68447.222   -29.829675   -29.829675 
   18000   -11615.171   -11615.171   -11757.524   -11757.524    275.39235    275.39235    68368.596    68368.596    1051.4419    1051.4419 
Loop time of 43.6203 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.981 ns/day, 12.117 hours/ns, 22.925 timesteps/s
72.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.136     | 43.136     | 43.136     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13188    | 0.13188    | 0.13188    |   0.0 |  0.30
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.30961    | 0.30961    | 0.30961    |   0.0 |  0.71
Other   |            | 0.04265    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27788e+06 ave 1.27788e+06 max 1.27788e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277880
Ave neighs/atom = 319.47
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 = 273.576737713796, Press = 2.1255066298857
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -11615.171   -11615.171   -11757.524   -11757.524    275.39235    275.39235    68368.596    68368.596    1051.4419    1051.4419 
   19000   -11618.566   -11618.566   -11757.875   -11757.875    269.50186    269.50186     68339.36     68339.36    1389.1528    1389.1528 
Loop time of 43.0664 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.006 ns/day, 11.963 hours/ns, 23.220 timesteps/s
74.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.579     | 42.579     | 42.579     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15036    | 0.15036    | 0.15036    |   0.0 |  0.35
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.30575    | 0.30575    | 0.30575    |   0.0 |  0.71
Other   |            | 0.03104    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27812e+06 ave 1.27812e+06 max 1.27812e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278118
Ave neighs/atom = 319.529
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 = 273.625708549097, Press = -0.637154565756463
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -11618.566   -11618.566   -11757.875   -11757.875    269.50186    269.50186     68339.36     68339.36    1389.1528    1389.1528 
   20000   -11611.204   -11611.204   -11755.106   -11755.106    278.38782    278.38782    68477.178    68477.178   -369.33224   -369.33224 
Loop time of 43.5899 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.982 ns/day, 12.108 hours/ns, 22.941 timesteps/s
73.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.067     | 43.067     | 43.067     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10707    | 0.10707    | 0.10707    |   0.0 |  0.25
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.38534    | 0.38534    | 0.38534    |   0.0 |  0.88
Other   |            | 0.03022    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27832e+06 ave 1.27832e+06 max 1.27832e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278324
Ave neighs/atom = 319.581
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 = 273.666084881643, Press = -0.915355304354791
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -11611.204   -11611.204   -11755.106   -11755.106    278.38782    278.38782    68477.178    68477.178   -369.33224   -369.33224 
   21000   -11618.648   -11618.648   -11758.451   -11758.451    270.45841    270.45841    68480.791    68480.791   -674.07771   -674.07771 
Loop time of 56.793 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.521 ns/day, 15.776 hours/ns, 17.608 timesteps/s
55.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.135     | 56.135     | 56.135     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19307    | 0.19307    | 0.19307    |   0.0 |  0.34
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.38691    | 0.38691    | 0.38691    |   0.0 |  0.68
Other   |            | 0.07795    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.2773e+06 ave 1.2773e+06 max 1.2773e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277302
Ave neighs/atom = 319.325
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 = 273.665604855844, Press = 0.561985094999457
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -11618.648   -11618.648   -11758.451   -11758.451    270.45841    270.45841    68480.791    68480.791   -674.07771   -674.07771 
   22000   -11614.046   -11614.046   -11758.877   -11758.877    280.18689    280.18689    68475.929    68475.929   -558.24801   -558.24801 
Loop time of 52.086 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.659 ns/day, 14.468 hours/ns, 19.199 timesteps/s
60.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.483     | 51.483     | 51.483     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15567    | 0.15567    | 0.15567    |   0.0 |  0.30
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.39377    | 0.39377    | 0.39377    |   0.0 |  0.76
Other   |            | 0.05396    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27767e+06 ave 1.27767e+06 max 1.27767e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277670
Ave neighs/atom = 319.418
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 = 273.662762536087, Press = 1.28797018307764
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -11614.046   -11614.046   -11758.877   -11758.877    280.18689    280.18689    68475.929    68475.929   -558.24801   -558.24801 
   23000   -11618.287   -11618.287   -11757.995   -11757.995     270.2735     270.2735    68400.181    68400.181    511.41639    511.41639 
Loop time of 44.4459 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.944 ns/day, 12.346 hours/ns, 22.499 timesteps/s
70.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.902     | 43.902     | 43.902     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13161    | 0.13161    | 0.13161    |   0.0 |  0.30
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.35163    | 0.35163    | 0.35163    |   0.0 |  0.79
Other   |            | 0.06057    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27781e+06 ave 1.27781e+06 max 1.27781e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277814
Ave neighs/atom = 319.454
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 = 273.639161783717, Press = 1.69520263932179
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -11618.287   -11618.287   -11757.995   -11757.995     270.2735     270.2735    68400.181    68400.181    511.41639    511.41639 
   24000   -11617.927   -11617.927   -11759.751   -11759.751    274.36851    274.36851    68359.631    68359.631     1036.146     1036.146 
Loop time of 40.6995 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.123 ns/day, 11.305 hours/ns, 24.570 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    | 40.286     | 40.286     | 40.286     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098636   | 0.098636   | 0.098636   |   0.0 |  0.24
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.2853     | 0.2853     | 0.2853     |   0.0 |  0.70
Other   |            | 0.02989    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.2782e+06 ave 1.2782e+06 max 1.2782e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278196
Ave neighs/atom = 319.549
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 = 273.6241651787, Press = 0.941815387533043
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -11617.927   -11617.927   -11759.751   -11759.751    274.36851    274.36851    68359.631    68359.631     1036.146     1036.146 
   25000   -11613.834   -11613.834   -11758.305   -11758.305    279.49033    279.49033     68395.54     68395.54    656.63317    656.63317 
Loop time of 39.0726 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.211 ns/day, 10.853 hours/ns, 25.593 timesteps/s
80.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.624     | 38.624     | 38.624     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11896    | 0.11896    | 0.11896    |   0.0 |  0.30
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.29953    | 0.29953    | 0.29953    |   0.0 |  0.77
Other   |            | 0.02971    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27796e+06 ave 1.27796e+06 max 1.27796e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277964
Ave neighs/atom = 319.491
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 = 273.522615021881, Press = -0.624702739174487
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -11613.834   -11613.834   -11758.305   -11758.305    279.49033    279.49033     68395.54     68395.54    656.63317    656.63317 
   26000   -11615.049   -11615.049   -11756.291   -11756.291    273.24223    273.24223    68448.434    68448.434   -56.217031   -56.217031 
Loop time of 35.3937 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.441 ns/day, 9.832 hours/ns, 28.254 timesteps/s
88.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.996     | 34.996     | 34.996     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092517   | 0.092517   | 0.092517   |   0.0 |  0.26
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.27525    | 0.27525    | 0.27525    |   0.0 |  0.78
Other   |            | 0.02968    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27801e+06 ave 1.27801e+06 max 1.27801e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278006
Ave neighs/atom = 319.502
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 = 273.491677132087, Press = -0.599096581311021
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -11615.049   -11615.049   -11756.291   -11756.291    273.24223    273.24223    68448.434    68448.434   -56.217031   -56.217031 
   27000   -11616.987   -11616.987   -11758.799   -11758.799    274.34481    274.34481    68497.464    68497.464   -877.63446   -877.63446 
Loop time of 35.6263 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.425 ns/day, 9.896 hours/ns, 28.069 timesteps/s
87.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.261     | 35.261     | 35.261     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091626   | 0.091626   | 0.091626   |   0.0 |  0.26
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.2446     | 0.2446     | 0.2446     |   0.0 |  0.69
Other   |            | 0.02919    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27804e+06 ave 1.27804e+06 max 1.27804e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278040
Ave neighs/atom = 319.51
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 = 273.515945308219, Press = 0.108616686879377
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -11616.987   -11616.987   -11758.799   -11758.799    274.34481    274.34481    68497.464    68497.464   -877.63446   -877.63446 
   28000   -11616.423   -11616.423   -11757.397   -11757.397    272.72479    272.72479    68507.878    68507.878   -1000.2409   -1000.2409 
Loop time of 33.7273 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.562 ns/day, 9.369 hours/ns, 29.650 timesteps/s
93.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.347     | 33.347     | 33.347     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10578    | 0.10578    | 0.10578    |   0.0 |  0.31
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.24476    | 0.24476    | 0.24476    |   0.0 |  0.73
Other   |            | 0.02987    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27767e+06 ave 1.27767e+06 max 1.27767e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277668
Ave neighs/atom = 319.417
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 = 273.511462349621, Press = 1.4266937677421
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -11616.423   -11616.423   -11757.397   -11757.397    272.72479    272.72479    68507.878    68507.878   -1000.2409   -1000.2409 
   29000    -11620.15    -11620.15   -11762.031   -11762.031    274.47755    274.47755     68381.28     68381.28    622.61944    622.61944 
Loop time of 34.0357 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.539 ns/day, 9.454 hours/ns, 29.381 timesteps/s
92.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.635     | 33.635     | 33.635     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09383    | 0.09383    | 0.09383    |   0.0 |  0.28
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.2769     | 0.2769     | 0.2769     |   0.0 |  0.81
Other   |            | 0.02973    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27759e+06 ave 1.27759e+06 max 1.27759e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277586
Ave neighs/atom = 319.397
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 = 273.39761630009, Press = 2.44506214562261
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000    -11620.15    -11620.15   -11762.031   -11762.031    274.47755    274.47755     68381.28     68381.28    622.61944    622.61944 
   30000   -11613.962   -11613.962   -11755.388   -11755.388    273.59929    273.59929    68412.123    68412.123    522.40366    522.40366 
Loop time of 32.8083 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.633 ns/day, 9.113 hours/ns, 30.480 timesteps/s
97.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.447     | 32.447     | 32.447     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093694   | 0.093694   | 0.093694   |   0.0 |  0.29
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.23783    | 0.23783    | 0.23783    |   0.0 |  0.72
Other   |            | 0.0301     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27848e+06 ave 1.27848e+06 max 1.27848e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278478
Ave neighs/atom = 319.62
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 = 273.361341756113, Press = 0.602632638261127
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -11613.962   -11613.962   -11755.388   -11755.388    273.59929    273.59929    68412.123    68412.123    522.40366    522.40366 
   31000   -11621.509   -11621.509   -11760.402   -11760.402    268.69786    268.69786    68398.329    68398.329    385.76969    385.76969 
Loop time of 32.3758 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.669 ns/day, 8.993 hours/ns, 30.887 timesteps/s
96.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.005     | 32.005     | 32.005     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093548   | 0.093548   | 0.093548   |   0.0 |  0.29
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.23489    | 0.23489    | 0.23489    |   0.0 |  0.73
Other   |            | 0.04265    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27791e+06 ave 1.27791e+06 max 1.27791e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277912
Ave neighs/atom = 319.478
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 = 273.300938151658, Press = 0.313297430121619
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -11621.509   -11621.509   -11760.402   -11760.402    268.69786    268.69786    68398.329    68398.329    385.76969    385.76969 
   32000   -11616.967   -11616.967   -11757.401   -11757.401    271.67889    271.67889    68457.222    68457.222   -270.18363   -270.18363 
Loop time of 31.8286 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.715 ns/day, 8.841 hours/ns, 31.418 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.471     | 31.471     | 31.471     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093588   | 0.093588   | 0.093588   |   0.0 |  0.29
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.2339     | 0.2339     | 0.2339     |   0.0 |  0.73
Other   |            | 0.02977    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.2782e+06 ave 1.2782e+06 max 1.2782e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278196
Ave neighs/atom = 319.549
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
68442.1332923617

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0