# 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 2.882650256156921*${_u_distance}
variable latticeconst_converted equal 2.882650256156921*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.88265025615692
Lattice spacing in x,y,z = 2.88265 2.88265 2.88265
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.8265 28.8265 28.8265)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000674009 secs

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

kim_interactions Fe
#=== BEGIN kim_interactions ==================================
pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Fe__MO_331285495617_004
pair_coeff * * Fe 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23953.8795587494    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23953.8795587494/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23953.8795587494/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23953.8795587494/(1*1*${_u_distance})
variable      V0_metal equal 23953.8795587494/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23953.8795587494*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23953.8795587494 Angstroms^3

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

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.65905
  ghost atom cutoff = 8.65905
  binsize = 4.32953, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.65905
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7689.3757   -7689.3757   -7759.9552   -7759.9552       273.15       273.15     23953.88     23953.88    3147.1618    3147.1618 
    1000   -7617.9652   -7617.9652   -7689.6758   -7689.6758    277.52742    277.52742    24178.247    24178.247   -2223.8909   -2223.8909 
Loop time of 17.9545 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.812 ns/day, 4.987 hours/ns, 55.696 timesteps/s
66.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.626     | 17.626     | 17.626     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082732   | 0.082732   | 0.082732   |   0.0 |  0.46
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.19792    | 0.19792    | 0.19792    |   0.0 |  1.10
Other   |            | 0.04759    |            |       |  0.27

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  516000 ave 516000 max 516000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516000
Ave neighs/atom = 258
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) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7617.9652   -7617.9652   -7689.6758   -7689.6758    277.52742    277.52742    24178.247    24178.247   -2223.8909   -2223.8909 
    2000   -7616.1615   -7616.1615   -7686.6649   -7686.6649    272.85555    272.85555    24173.161    24173.161   -1349.7328   -1349.7328 
Loop time of 15.7986 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.469 ns/day, 4.389 hours/ns, 63.297 timesteps/s
75.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.549     | 15.549     | 15.549     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064516   | 0.064516   | 0.064516   |   0.0 |  0.41
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.16042    | 0.16042    | 0.16042    |   0.0 |  1.02
Other   |            | 0.02503    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6068 ave 6068 max 6068 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:  468710 ave 468710 max 468710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 468710
Ave neighs/atom = 234.355
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) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7616.1615   -7616.1615   -7686.6649   -7686.6649    272.85555    272.85555    24173.161    24173.161   -1349.7328   -1349.7328 
    3000    -7620.027    -7620.027   -7690.3013   -7690.3013    271.96872    271.96872    24132.177    24132.177    918.88445    918.88445 
Loop time of 18.9972 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.548 ns/day, 5.277 hours/ns, 52.639 timesteps/s
62.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.727     | 18.727     | 18.727     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07396    | 0.07396    | 0.07396    |   0.0 |  0.39
Output  | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 |   0.0 |  0.00
Modify  | 0.18083    | 0.18083    | 0.18083    |   0.0 |  0.95
Other   |            | 0.01572    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6047 ave 6047 max 6047 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:  468418 ave 468418 max 468418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 468418
Ave neighs/atom = 234.209
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) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -7620.027    -7620.027   -7690.3013   -7690.3013    271.96872    271.96872    24132.177    24132.177    918.88445    918.88445 
    4000   -7615.6548   -7615.6548   -7687.2112   -7687.2112    276.93039    276.93039    24135.659    24135.659    1297.1249    1297.1249 
Loop time of 18.1279 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.766 ns/day, 5.036 hours/ns, 55.164 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    | 17.85      | 17.85      | 17.85      |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090186   | 0.090186   | 0.090186   |   0.0 |  0.50
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.17205    | 0.17205    | 0.17205    |   0.0 |  0.95
Other   |            | 0.01587    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6107 ave 6107 max 6107 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:  470350 ave 470350 max 470350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 470350
Ave neighs/atom = 235.175
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) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7615.6548   -7615.6548   -7687.2112   -7687.2112    276.93039    276.93039    24135.659    24135.659    1297.1249    1297.1249 
    5000   -7620.1423   -7620.1423   -7688.2947   -7688.2947    263.75671    263.75671    24186.773    24186.773   -2589.3327   -2589.3327 
Loop time of 17.1104 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.050 ns/day, 4.753 hours/ns, 58.444 timesteps/s
70.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.905     | 16.905     | 16.905     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069794   | 0.069794   | 0.069794   |   0.0 |  0.41
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.12003    | 0.12003    | 0.12003    |   0.0 |  0.70
Other   |            | 0.01604    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6092 ave 6092 max 6092 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:  469246 ave 469246 max 469246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469246
Ave neighs/atom = 234.623
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 = 269.510442220741, Press = 513.969815990763
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7620.1423   -7620.1423   -7688.2947   -7688.2947    263.75671    263.75671    24186.773    24186.773   -2589.3327   -2589.3327 
    6000   -7617.6502   -7617.6502   -7690.8451   -7690.8451    283.27169    283.27169    24141.846    24141.846    371.89157    371.89157 
Loop time of 15.6491 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.521 ns/day, 4.347 hours/ns, 63.902 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    | 15.407     | 15.407     | 15.407     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051335   | 0.051335   | 0.051335   |   0.0 |  0.33
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.1747     | 0.1747     | 0.1747     |   0.0 |  1.12
Other   |            | 0.01633    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6084 ave 6084 max 6084 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:  467258 ave 467258 max 467258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 467258
Ave neighs/atom = 233.629
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.812133105129, Press = 12.3306270465358
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7617.6502   -7617.6502   -7690.8451   -7690.8451    283.27169    283.27169    24141.846    24141.846    371.89157    371.89157 
    7000   -7618.6836   -7618.6836     -7689.14     -7689.14    272.67346    272.67346    24139.123    24139.123    668.43725    668.43725 
Loop time of 15.0641 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.736 ns/day, 4.184 hours/ns, 66.383 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    | 14.801     | 14.801     | 14.801     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087008   | 0.087008   | 0.087008   |   0.0 |  0.58
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.1471     | 0.1471     | 0.1471     |   0.0 |  0.98
Other   |            | 0.0291     |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6100 ave 6100 max 6100 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:  469634 ave 469634 max 469634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469634
Ave neighs/atom = 234.817
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 271.692906718749, Press = 29.1419040750245
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7618.6836   -7618.6836     -7689.14     -7689.14    272.67346    272.67346    24139.123    24139.123    668.43725    668.43725 
    8000   -7617.9424   -7617.9424   -7688.9367   -7688.9367     274.7552     274.7552    24155.573    24155.573   -354.53479   -354.53479 
Loop time of 15.5339 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.562 ns/day, 4.315 hours/ns, 64.375 timesteps/s
76.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.278     | 15.278     | 15.278     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077787   | 0.077787   | 0.077787   |   0.0 |  0.50
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.16153    | 0.16153    | 0.16153    |   0.0 |  1.04
Other   |            | 0.01607    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6064 ave 6064 max 6064 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:  469502 ave 469502 max 469502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469502
Ave neighs/atom = 234.751
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 = 272.3253853938, Press = 12.2659123053526
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7617.9424   -7617.9424   -7688.9367   -7688.9367     274.7552     274.7552    24155.573    24155.573   -354.53479   -354.53479 
    9000   -7615.7925   -7615.7925   -7688.0153   -7688.0153    279.50952    279.50952    24143.725    24143.725    653.72067    653.72067 
Loop time of 19.3715 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.460 ns/day, 5.381 hours/ns, 51.622 timesteps/s
61.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.119     | 19.119     | 19.119     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051983   | 0.051983   | 0.051983   |   0.0 |  0.27
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.17219    | 0.17219    | 0.17219    |   0.0 |  0.89
Other   |            | 0.02872    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6120 ave 6120 max 6120 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:  468640 ave 468640 max 468640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 468640
Ave neighs/atom = 234.32
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 = 272.52372521401, Press = 8.06164747011913
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7615.7925   -7615.7925   -7688.0153   -7688.0153    279.50952    279.50952    24143.725    24143.725    653.72067    653.72067 
   10000   -7618.5988   -7618.5988   -7687.7434   -7687.7434    267.59679    267.59679    24141.406    24141.406    682.63929    682.63929 
Loop time of 17.5168 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.932 ns/day, 4.866 hours/ns, 57.088 timesteps/s
67.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.262     | 17.262     | 17.262     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064517   | 0.064517   | 0.064517   |   0.0 |  0.37
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 0.17413    | 0.17413    | 0.17413    |   0.0 |  0.99
Other   |            | 0.01584    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6075 ave 6075 max 6075 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:  469036 ave 469036 max 469036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469036
Ave neighs/atom = 234.518
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 = 272.84773400893, Press = 10.9288438427029
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7618.5988   -7618.5988   -7687.7434   -7687.7434    267.59679    267.59679    24141.406    24141.406    682.63929    682.63929 
   11000   -7616.7645   -7616.7645   -7688.2239   -7688.2239    276.55516    276.55516    24154.134    24154.134   -108.57988   -108.57988 
Loop time of 20.805 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.153 ns/day, 5.779 hours/ns, 48.065 timesteps/s
57.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.44      | 20.44      | 20.44      |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087486   | 0.087486   | 0.087486   |   0.0 |  0.42
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.24392    | 0.24392    | 0.24392    |   0.0 |  1.17
Other   |            | 0.03399    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6137 ave 6137 max 6137 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:  469770 ave 469770 max 469770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469770
Ave neighs/atom = 234.885
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 = 273.161094486397, Press = 12.5960838218371
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7616.7645   -7616.7645   -7688.2239   -7688.2239    276.55516    276.55516    24154.134    24154.134   -108.57988   -108.57988 
   12000   -7616.1184   -7616.1184   -7685.8121   -7685.8121    269.72184    269.72184    24184.911    24184.911   -1983.2037   -1983.2037 
Loop time of 21.2993 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.056 ns/day, 5.916 hours/ns, 46.950 timesteps/s
55.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.009     | 21.009     | 21.009     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063635   | 0.063635   | 0.063635   |   0.0 |  0.30
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.19058    | 0.19058    | 0.19058    |   0.0 |  0.89
Other   |            | 0.03586    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6111 ave 6111 max 6111 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:  468320 ave 468320 max 468320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 468320
Ave neighs/atom = 234.16
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 = 272.98476106705, Press = 3.83494739251287
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7616.1184   -7616.1184   -7685.8121   -7685.8121    269.72184    269.72184    24184.911    24184.911   -1983.2037   -1983.2037 
   13000   -7619.0805   -7619.0805   -7688.9005   -7688.9005    270.21071    270.21071    24120.349    24120.349    2096.7946    2096.7946 
Loop time of 14.5661 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.932 ns/day, 4.046 hours/ns, 68.653 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    | 14.312     | 14.312     | 14.312     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075868   | 0.075868   | 0.075868   |   0.0 |  0.52
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.16312    | 0.16312    | 0.16312    |   0.0 |  1.12
Other   |            | 0.01535    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6080 ave 6080 max 6080 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:  466418 ave 466418 max 466418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 466418
Ave neighs/atom = 233.209
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 = 273.043674596526, Press = -3.1069381618846
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7619.0805   -7619.0805   -7688.9005   -7688.9005    270.21071    270.21071    24120.349    24120.349    2096.7946    2096.7946 
   14000   -7617.2572   -7617.2572   -7686.2224   -7686.2224    266.90249    266.90249    24137.247    24137.247    1122.5402    1122.5402 
Loop time of 19.7742 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.369 ns/day, 5.493 hours/ns, 50.571 timesteps/s
59.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.496     | 19.496     | 19.496     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057736   | 0.057736   | 0.057736   |   0.0 |  0.29
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.20421    | 0.20421    | 0.20421    |   0.0 |  1.03
Other   |            | 0.01571    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6074 ave 6074 max 6074 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:  470092 ave 470092 max 470092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 470092
Ave neighs/atom = 235.046
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 = 272.881552715586, Press = 12.0059465413702
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7617.2572   -7617.2572   -7686.2224   -7686.2224    266.90249    266.90249    24137.247    24137.247    1122.5402    1122.5402 
   15000   -7618.3264   -7618.3264   -7687.7657   -7687.7657    268.73714    268.73714    24163.959    24163.959   -851.20726   -851.20726 
Loop time of 15.5418 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.559 ns/day, 4.317 hours/ns, 64.343 timesteps/s
76.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.309     | 15.309     | 15.309     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066012   | 0.066012   | 0.066012   |   0.0 |  0.42
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.15097    | 0.15097    | 0.15097    |   0.0 |  0.97
Other   |            | 0.01605    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6115 ave 6115 max 6115 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:  469744 ave 469744 max 469744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469744
Ave neighs/atom = 234.872
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 = 272.856344830864, Press = 4.49065172131047
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -7618.3264   -7618.3264   -7687.7657   -7687.7657    268.73714    268.73714    24163.959    24163.959   -851.20726   -851.20726 
   16000   -7615.8003   -7615.8003   -7687.3802   -7687.3802    277.02166    277.02166    24151.047    24151.047    224.59152    224.59152 
Loop time of 17.2098 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.020 ns/day, 4.781 hours/ns, 58.106 timesteps/s
68.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.953     | 16.953     | 16.953     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063784   | 0.063784   | 0.063784   |   0.0 |  0.37
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.17692    | 0.17692    | 0.17692    |   0.0 |  1.03
Other   |            | 0.01572    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6061 ave 6061 max 6061 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:  468190 ave 468190 max 468190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 468190
Ave neighs/atom = 234.095
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 = 272.895080138787, Press = 1.42072369497206
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -7615.8003   -7615.8003   -7687.3802   -7687.3802    277.02166    277.02166    24151.047    24151.047    224.59152    224.59152 
   17000   -7616.0712   -7616.0712   -7687.7102   -7687.7102     277.2502     277.2502    24140.409    24140.409     806.4914     806.4914 
Loop time of 15.5975 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.539 ns/day, 4.333 hours/ns, 64.113 timesteps/s
76.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.375     | 15.375     | 15.375     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064157   | 0.064157   | 0.064157   |   0.0 |  0.41
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.13693    | 0.13693    | 0.13693    |   0.0 |  0.88
Other   |            | 0.02104    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6065 ave 6065 max 6065 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:  468694 ave 468694 max 468694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 468694
Ave neighs/atom = 234.347
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 = 272.986937392567, Press = 6.01983831303107
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -7616.0712   -7616.0712   -7687.7102   -7687.7102     277.2502     277.2502    24140.409    24140.409     806.4914     806.4914 
   18000   -7618.9247   -7618.9247   -7688.9057   -7688.9057    270.83364    270.83364    24170.574    24170.574   -1551.0116   -1551.0116 
Loop time of 17.4902 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.940 ns/day, 4.858 hours/ns, 57.175 timesteps/s
68.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.201     | 17.201     | 17.201     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077697   | 0.077697   | 0.077697   |   0.0 |  0.44
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.19541    | 0.19541    | 0.19541    |   0.0 |  1.12
Other   |            | 0.01638    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6095 ave 6095 max 6095 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:  469670 ave 469670 max 469670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469670
Ave neighs/atom = 234.835
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 = 273.151903677859, Press = 5.77194202372649
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -7618.9247   -7618.9247   -7688.9057   -7688.9057    270.83364    270.83364    24170.574    24170.574   -1551.0116   -1551.0116 
   19000   -7615.9797   -7615.9797   -7688.3419   -7688.3419     280.0491     280.0491    24168.462    24168.462   -1196.4389   -1196.4389 
Loop time of 15.1821 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.691 ns/day, 4.217 hours/ns, 65.867 timesteps/s
78.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.945     | 14.945     | 14.945     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050925   | 0.050925   | 0.050925   |   0.0 |  0.34
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.14751    | 0.14751    | 0.14751    |   0.0 |  0.97
Other   |            | 0.03827    |            |       |  0.25

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6056 ave 6056 max 6056 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:  468302 ave 468302 max 468302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 468302
Ave neighs/atom = 234.151
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 = 273.255558685254, Press = -1.27984496438345
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -7615.9797   -7615.9797   -7688.3419   -7688.3419     280.0491     280.0491    24168.462    24168.462   -1196.4389   -1196.4389 
   20000   -7615.9883   -7615.9883   -7687.0215   -7687.0215    274.90564    274.90564    24121.412    24121.412    2180.7804    2180.7804 
Loop time of 29.3475 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.944 ns/day, 8.152 hours/ns, 34.074 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.823     | 28.823     | 28.823     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085523   | 0.085523   | 0.085523   |   0.0 |  0.29
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.38738    | 0.38738    | 0.38738    |   0.0 |  1.32
Other   |            | 0.05145    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6020 ave 6020 max 6020 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:  468542 ave 468542 max 468542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 468542
Ave neighs/atom = 234.271
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 = 273.233218041348, Press = 3.2038396787165
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -7615.9883   -7615.9883   -7687.0215   -7687.0215    274.90564    274.90564    24121.412    24121.412    2180.7804    2180.7804 
   21000   -7620.3517   -7620.3517   -7689.6535   -7689.6535    268.20485    268.20485     24154.32     24154.32   -528.21048   -528.21048 
Loop time of 14.9534 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.778 ns/day, 4.154 hours/ns, 66.874 timesteps/s
80.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.717     | 14.717     | 14.717     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051231   | 0.051231   | 0.051231   |   0.0 |  0.34
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.15508    | 0.15508    | 0.15508    |   0.0 |  1.04
Other   |            | 0.0298     |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6088 ave 6088 max 6088 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:  470644 ave 470644 max 470644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 470644
Ave neighs/atom = 235.322
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 = 273.181068516813, Press = 6.35204873205293
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -7620.3517   -7620.3517   -7689.6535   -7689.6535    268.20485    268.20485     24154.32     24154.32   -528.21048   -528.21048 
   22000   -7616.7724   -7616.7724   -7687.4121   -7687.4121    273.38304    273.38304    24180.723    24180.723   -1954.5609   -1954.5609 
Loop time of 14.4673 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.972 ns/day, 4.019 hours/ns, 69.121 timesteps/s
81.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.261     | 14.261     | 14.261     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051255   | 0.051255   | 0.051255   |   0.0 |  0.35
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.13927    | 0.13927    | 0.13927    |   0.0 |  0.96
Other   |            | 0.01554    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6105 ave 6105 max 6105 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:  469524 ave 469524 max 469524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469524
Ave neighs/atom = 234.762
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 = 273.067444442007, Press = 0.823796275083423
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -7616.7724   -7616.7724   -7687.4121   -7687.4121    273.38304    273.38304    24180.723    24180.723   -1954.5609   -1954.5609 
   23000   -7620.8905   -7620.8905   -7690.1225   -7690.1225    267.93523    267.93523    24122.147    24122.147    1642.1072    1642.1072 
Loop time of 14.3703 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.012 ns/day, 3.992 hours/ns, 69.588 timesteps/s
82.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.148     | 14.148     | 14.148     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052272   | 0.052272   | 0.052272   |   0.0 |  0.36
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.15312    | 0.15312    | 0.15312    |   0.0 |  1.07
Other   |            | 0.01651    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6036 ave 6036 max 6036 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:  467650 ave 467650 max 467650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 467650
Ave neighs/atom = 233.825
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 = 272.979908932551, Press = 1.45378597916478
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -7620.8905   -7620.8905   -7690.1225   -7690.1225    267.93523    267.93523    24122.147    24122.147    1642.1072    1642.1072 
   24000   -7617.3192   -7617.3192    -7686.615    -7686.615    268.18207    268.18207    24145.788    24145.788    503.53479    503.53479 
Loop time of 14.6813 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.885 ns/day, 4.078 hours/ns, 68.114 timesteps/s
81.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.413     | 14.413     | 14.413     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091478   | 0.091478   | 0.091478   |   0.0 |  0.62
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.16112    | 0.16112    | 0.16112    |   0.0 |  1.10
Other   |            | 0.016      |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6129 ave 6129 max 6129 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:  470756 ave 470756 max 470756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 470756
Ave neighs/atom = 235.378
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 = 272.948242345873, Press = 3.76134746824184
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -7617.3192   -7617.3192    -7686.615    -7686.615    268.18207    268.18207    24145.788    24145.788    503.53479    503.53479 
   25000   -7619.3732   -7619.3732   -7688.3581   -7688.3581    266.97878    266.97878    24159.287    24159.287   -668.67206   -668.67206 
Loop time of 25.7012 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.362 ns/day, 7.139 hours/ns, 38.909 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.266     | 25.266     | 25.266     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12683    | 0.12683    | 0.12683    |   0.0 |  0.49
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.24616    | 0.24616    | 0.24616    |   0.0 |  0.96
Other   |            | 0.06205    |            |       |  0.24

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6062 ave 6062 max 6062 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:  469864 ave 469864 max 469864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469864
Ave neighs/atom = 234.932
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 = 273.031096958026, Press = 2.01397359848803
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -7619.3732   -7619.3732   -7688.3581   -7688.3581    266.97878    266.97878    24159.287    24159.287   -668.67206   -668.67206 
   26000   -7616.6969   -7616.6969   -7690.8784   -7690.8784    287.09005    287.09005    24144.889    24144.889    137.87861    137.87861 
Loop time of 13.7658 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.276 ns/day, 3.824 hours/ns, 72.644 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    | 13.476     | 13.476     | 13.476     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080897   | 0.080897   | 0.080897   |   0.0 |  0.59
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.18008    | 0.18008    | 0.18008    |   0.0 |  1.31
Other   |            | 0.0284     |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6088 ave 6088 max 6088 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:  468694 ave 468694 max 468694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 468694
Ave neighs/atom = 234.347
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 = 273.071989346192, Press = 1.27595698939212
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -7616.6969   -7616.6969   -7690.8784   -7690.8784    287.09005    287.09005    24144.889    24144.889    137.87861    137.87861 
   27000   -7615.3962   -7615.3962   -7688.4915   -7688.4915     282.8865     282.8865    24142.266    24142.266    684.50537    684.50537 
Loop time of 17.2667 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.004 ns/day, 4.796 hours/ns, 57.915 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    | 17.037     | 17.037     | 17.037     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088621   | 0.088621   | 0.088621   |   0.0 |  0.51
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.12402    | 0.12402    | 0.12402    |   0.0 |  0.72
Other   |            | 0.01658    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6119 ave 6119 max 6119 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:  469942 ave 469942 max 469942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469942
Ave neighs/atom = 234.971
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 = 273.140074805672, Press = 2.00425948521088
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -7615.3962   -7615.3962   -7688.4915   -7688.4915     282.8865     282.8865    24142.266    24142.266    684.50537    684.50537 
   28000   -7617.5742   -7617.5742   -7688.4313   -7688.4313    274.22446    274.22446    24168.796    24168.796   -1317.3699   -1317.3699 
Loop time of 19.8145 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.360 ns/day, 5.504 hours/ns, 50.468 timesteps/s
59.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.518     | 19.518     | 19.518     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080149   | 0.080149   | 0.080149   |   0.0 |  0.40
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.20059    | 0.20059    | 0.20059    |   0.0 |  1.01
Other   |            | 0.01585    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6078 ave 6078 max 6078 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:  469732 ave 469732 max 469732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469732
Ave neighs/atom = 234.866
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 = 273.134966965068, Press = 3.36724637167479
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -7617.5742   -7617.5742   -7688.4313   -7688.4313    274.22446    274.22446    24168.796    24168.796   -1317.3699   -1317.3699 
   29000   -7616.9656   -7616.9656    -7687.308    -7687.308    272.23242    272.23242    24179.739    24179.739   -1927.2388   -1927.2388 
Loop time of 15.7393 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.489 ns/day, 4.372 hours/ns, 63.535 timesteps/s
75.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.514     | 15.514     | 15.514     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07499    | 0.07499    | 0.07499    |   0.0 |  0.48
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.1344     | 0.1344     | 0.1344     |   0.0 |  0.85
Other   |            | 0.01585    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6081 ave 6081 max 6081 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:  468566 ave 468566 max 468566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 468566
Ave neighs/atom = 234.283
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 = 273.115605696593, Press = -1.57605857466389
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -7616.9656   -7616.9656    -7687.308    -7687.308    272.23242    272.23242    24179.739    24179.739   -1927.2388   -1927.2388 
   30000    -7620.496    -7620.496   -7689.0454   -7689.0454    265.29352    265.29352     24119.57     24119.57    1906.3353    1906.3353 
Loop time of 14.5183 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.951 ns/day, 4.033 hours/ns, 68.879 timesteps/s
79.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.296     | 14.296     | 14.296     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075803   | 0.075803   | 0.075803   |   0.0 |  0.52
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.13146    | 0.13146    | 0.13146    |   0.0 |  0.91
Other   |            | 0.01533    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6023 ave 6023 max 6023 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:  467710 ave 467710 max 467710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 467710
Ave neighs/atom = 233.855
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 = 273.04543467196, Press = 1.1562877926306
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000    -7620.496    -7620.496   -7689.0454   -7689.0454    265.29352    265.29352     24119.57     24119.57    1906.3353    1906.3353 
   31000   -7617.3034   -7617.3034   -7687.5721   -7687.5721    271.94716    271.94716    24152.113    24152.113   -83.093961   -83.093961 
Loop time of 15.7117 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.499 ns/day, 4.364 hours/ns, 63.647 timesteps/s
76.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.443     | 15.443     | 15.443     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098395   | 0.098395   | 0.098395   |   0.0 |  0.63
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.1546     | 0.1546     | 0.1546     |   0.0 |  0.98
Other   |            | 0.01585    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6102 ave 6102 max 6102 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:  470972 ave 470972 max 470972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 470972
Ave neighs/atom = 235.486
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 = 273.001136723299, Press = 2.44011173429948
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -7617.3034   -7617.3034   -7687.5721   -7687.5721    271.94716    271.94716    24152.113    24152.113   -83.093961   -83.093961 
   32000   -7616.4133   -7616.4133   -7686.2662   -7686.2662     270.3378     270.3378    24160.717    24160.717   -427.55005   -427.55005 
Loop time of 13.8264 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.249 ns/day, 3.841 hours/ns, 72.325 timesteps/s
83.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.623     | 13.623     | 13.623     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063964   | 0.063964   | 0.063964   |   0.0 |  0.46
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.12413    | 0.12413    | 0.12413    |   0.0 |  0.90
Other   |            | 0.01567    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6135 ave 6135 max 6135 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:  469504 ave 469504 max 469504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469504
Ave neighs/atom = 234.752
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 = 272.930236677379, Press = 1.16438972046624
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -7616.4133   -7616.4133   -7686.2662   -7686.2662     270.3378     270.3378    24160.717    24160.717   -427.55005   -427.55005 
   33000   -7619.5137   -7619.5137    -7687.441    -7687.441    262.88578    262.88578     24140.75     24140.75    523.73247    523.73247 
Loop time of 17.8004 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.854 ns/day, 4.945 hours/ns, 56.178 timesteps/s
66.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.476     | 17.476     | 17.476     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10579    | 0.10579    | 0.10579    |   0.0 |  0.59
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.17281    | 0.17281    | 0.17281    |   0.0 |  0.97
Other   |            | 0.04598    |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6065 ave 6065 max 6065 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:  468744 ave 468744 max 468744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 468744
Ave neighs/atom = 234.372
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 = 272.928334911712, Press = 0.768292537348262
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -7619.5137   -7619.5137    -7687.441    -7687.441    262.88578    262.88578     24140.75     24140.75    523.73247    523.73247 
   34000   -7615.0526   -7615.0526    -7685.665    -7685.665    273.27731    273.27731    24149.075    24149.075    561.77586    561.77586 
Loop time of 17.0856 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.057 ns/day, 4.746 hours/ns, 58.529 timesteps/s
68.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.859     | 16.859     | 16.859     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064077   | 0.064077   | 0.064077   |   0.0 |  0.38
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.14703    | 0.14703    | 0.14703    |   0.0 |  0.86
Other   |            | 0.01595    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6108 ave 6108 max 6108 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:  470102 ave 470102 max 470102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 470102
Ave neighs/atom = 235.051
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 = 272.997110045231, Press = 1.68412328534092
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -7615.0526   -7615.0526    -7685.665    -7685.665    273.27731    273.27731    24149.075    24149.075    561.77586    561.77586 
   35000   -7617.9317   -7617.9317   -7686.5353   -7686.5353    265.50277    265.50277    24154.318    24154.318   -129.10123   -129.10123 
Loop time of 18.1232 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.767 ns/day, 5.034 hours/ns, 55.178 timesteps/s
66.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.845     | 17.845     | 17.845     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065006   | 0.065006   | 0.065006   |   0.0 |  0.36
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.18376    | 0.18376    | 0.18376    |   0.0 |  1.01
Other   |            | 0.02897    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6136 ave 6136 max 6136 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:  468668 ave 468668 max 468668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 468668
Ave neighs/atom = 234.334
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 = 273.004818974065, Press = 2.05189773884105
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -7617.9317   -7617.9317   -7686.5353   -7686.5353    265.50277    265.50277    24154.318    24154.318   -129.10123   -129.10123 
   36000   -7619.0198   -7619.0198   -7688.9271   -7688.9271    270.54848    270.54848    24169.015    24169.015   -1362.5327   -1362.5327 
Loop time of 16.9204 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.106 ns/day, 4.700 hours/ns, 59.100 timesteps/s
71.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.674     | 16.674     | 16.674     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069225   | 0.069225   | 0.069225   |   0.0 |  0.41
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.16161    | 0.16161    | 0.16161    |   0.0 |  0.96
Other   |            | 0.01593    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6017 ave 6017 max 6017 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:  469302 ave 469302 max 469302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469302
Ave neighs/atom = 234.651
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
24150.387481073

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0