# 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 2.876956328749657*${_u_distance}
variable latticeconst_converted equal 2.876956328749657*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.87695632874966
Lattice spacing in x,y,z = 2.87696 2.87696 2.87696
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.7696 28.7696 28.7696)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.00215912 secs

variable mass_converted equal 51.9961*${_u_mass}
variable mass_converted equal 51.9961*1

kim_interactions Cr
#=== BEGIN kim_interactions ==================================
pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Cr__MO_245813471114_004
pair_coeff * * Cr 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 51.9961

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23812.2157317428    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23812.2157317428/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23812.2157317428/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23812.2157317428/(1*1*${_u_distance})
variable      V0_metal equal 23812.2157317428/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23812.2157317428*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23812.2157317428 Angstroms^3

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

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 9.58871
  ghost atom cutoff = 9.58871
  binsize = 4.79435, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9.58871
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.806 | 5.806 | 5.806 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7600.5335   -7600.5335   -7676.2809   -7676.2809       293.15       293.15    23812.216    23812.216    3397.7091    3397.7091 
    1000   -7525.4536   -7525.4536   -7597.2679   -7597.2679    277.92855    277.92855    24057.769    24057.769   -2038.9438   -2038.9438 
Loop time of 39.2953 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.199 ns/day, 10.915 hours/ns, 25.448 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.874     | 38.874     | 38.874     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080712   | 0.080712   | 0.080712   |   0.0 |  0.21
Output  | 7.391e-05  | 7.391e-05  | 7.391e-05  |   0.0 |  0.00
Modify  | 0.32319    | 0.32319    | 0.32319    |   0.0 |  0.82
Other   |            | 0.01705    |            |       |  0.04

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:  660000 ave 660000 max 660000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 660000
Ave neighs/atom = 330
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) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7525.4536   -7525.4536   -7597.2679   -7597.2679    277.92855    277.92855    24057.769    24057.769   -2038.9438   -2038.9438 
    2000   -7521.8246   -7521.8246   -7598.6503   -7598.6503    297.32345    297.32345    24008.143    24008.143    1588.8897    1588.8897 
Loop time of 40.5488 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.131 ns/day, 11.264 hours/ns, 24.662 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.02      | 40.02      | 40.02      |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17618    | 0.17618    | 0.17618    |   0.0 |  0.43
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.28987    | 0.28987    | 0.28987    |   0.0 |  0.71
Other   |            | 0.06308    |            |       |  0.16

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:  629788 ave 629788 max 629788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 629788
Ave neighs/atom = 314.894
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) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7521.8246   -7521.8246   -7598.6503   -7598.6503    297.32345    297.32345    24008.143    24008.143    1588.8897    1588.8897 
    3000   -7526.7528   -7526.7528   -7599.1866   -7599.1866    280.32665    280.32665    24035.421    24035.421   -703.50083   -703.50083 
Loop time of 45.6814 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.891 ns/day, 12.689 hours/ns, 21.891 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.131     | 45.131     | 45.131     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15572    | 0.15572    | 0.15572    |   0.0 |  0.34
Output  | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 |   0.0 |  0.00
Modify  | 0.36355    | 0.36355    | 0.36355    |   0.0 |  0.80
Other   |            | 0.03073    |            |       |  0.07

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:  634052 ave 634052 max 634052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 634052
Ave neighs/atom = 317.026
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) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7526.7528   -7526.7528   -7599.1866   -7599.1866    280.32665    280.32665    24035.421    24035.421   -703.50083   -703.50083 
    4000   -7521.6584   -7521.6584   -7598.2473   -7598.2473    296.40691    296.40691    24016.216    24016.216    1181.2182    1181.2182 
Loop time of 42.4998 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.033 ns/day, 11.805 hours/ns, 23.530 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.903     | 41.903     | 41.903     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25028    | 0.25028    | 0.25028    |   0.0 |  0.59
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.31168    | 0.31168    | 0.31168    |   0.0 |  0.73
Other   |            | 0.03495    |            |       |  0.08

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:  632132 ave 632132 max 632132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 632132
Ave neighs/atom = 316.066
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) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7521.6584   -7521.6584   -7598.2473   -7598.2473    296.40691    296.40691    24016.216    24016.216    1181.2182    1181.2182 
    5000   -7525.8558   -7525.8558   -7601.2087   -7601.2087    291.62369    291.62369    24045.637    24045.637   -1894.3853   -1894.3853 
Loop time of 43.225 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.999 ns/day, 12.007 hours/ns, 23.135 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.591     | 42.591     | 42.591     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1926     | 0.1926     | 0.1926     |   0.0 |  0.45
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.3578     | 0.3578     | 0.3578     |   0.0 |  0.83
Other   |            | 0.08317    |            |       |  0.19

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:  632718 ave 632718 max 632718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 632718
Ave neighs/atom = 316.359
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 = 292.072223555791, Press = -662.603628866953
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7525.8558   -7525.8558   -7601.2087   -7601.2087    291.62369    291.62369    24045.637    24045.637   -1894.3853   -1894.3853 
    6000   -7525.0451   -7525.0451   -7599.4815   -7599.4815    288.07689    288.07689    24025.135    24025.135    85.191316    85.191316 
Loop time of 45.2288 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.910 ns/day, 12.564 hours/ns, 22.110 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.78      | 44.78      | 44.78      |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12973    | 0.12973    | 0.12973    |   0.0 |  0.29
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.28888    | 0.28888    | 0.28888    |   0.0 |  0.64
Other   |            | 0.02989    |            |       |  0.07

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:  632512 ave 632512 max 632512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 632512
Ave neighs/atom = 316.256
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.01630953881, Press = 82.4710715194828
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7525.0451   -7525.0451   -7599.4815   -7599.4815    288.07689    288.07689    24025.135    24025.135    85.191316    85.191316 
    7000   -7521.8574   -7521.8574   -7599.4269   -7599.4269    300.20186    300.20186    24020.546    24020.546    471.02232    471.02232 
Loop time of 39.1275 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.208 ns/day, 10.869 hours/ns, 25.557 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.618     | 38.618     | 38.618     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16794    | 0.16794    | 0.16794    |   0.0 |  0.43
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.24923    | 0.24923    | 0.24923    |   0.0 |  0.64
Other   |            | 0.09215    |            |       |  0.24

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:  632536 ave 632536 max 632536 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 632536
Ave neighs/atom = 316.268
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 = 291.98369989391, Press = -18.7431634060496
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7521.8574   -7521.8574   -7599.4269   -7599.4269    300.20186    300.20186    24020.546    24020.546    471.02232    471.02232 
    8000   -7524.7641   -7524.7641   -7600.3862   -7600.3862    292.66549    292.66549    24028.692    24028.692   -322.69201   -322.69201 
Loop time of 41.0826 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.103 ns/day, 11.412 hours/ns, 24.341 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.468     | 40.468     | 40.468     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14517    | 0.14517    | 0.14517    |   0.0 |  0.35
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.45288    | 0.45288    | 0.45288    |   0.0 |  1.10
Other   |            | 0.01668    |            |       |  0.04

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:  633466 ave 633466 max 633466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 633466
Ave neighs/atom = 316.733
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.009968282464, Press = 5.63274661345575
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7524.7641   -7524.7641   -7600.3862   -7600.3862    292.66549    292.66549    24028.692    24028.692   -322.69201   -322.69201 
    9000    -7519.098    -7519.098   -7598.1182   -7598.1182    305.81631    305.81631    24023.705    24023.705    569.07381    569.07381 
Loop time of 43.8548 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.970 ns/day, 12.182 hours/ns, 22.803 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.309     | 43.309     | 43.309     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15132    | 0.15132    | 0.15132    |   0.0 |  0.35
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.34166    | 0.34166    | 0.34166    |   0.0 |  0.78
Other   |            | 0.05257    |            |       |  0.12

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:  632332 ave 632332 max 632332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 632332
Ave neighs/atom = 316.166
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.608884577201, Press = -2.70173472796843
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -7519.098    -7519.098   -7598.1182   -7598.1182    305.81631    305.81631    24023.705    24023.705    569.07381    569.07381 
   10000   -7522.6275   -7522.6275   -7599.7684   -7599.7684    298.54318    298.54318    24046.056    24046.056   -1579.2848   -1579.2848 
Loop time of 41.5822 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.078 ns/day, 11.551 hours/ns, 24.049 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.978     | 40.978     | 40.978     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14454    | 0.14454    | 0.14454    |   0.0 |  0.35
Output  | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 |   0.0 |  0.00
Modify  | 0.42936    | 0.42936    | 0.42936    |   0.0 |  1.03
Other   |            | 0.02996    |            |       |  0.07

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:  632922 ave 632922 max 632922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 632922
Ave neighs/atom = 316.461
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.599087348608, Press = 1.12073299788453
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7522.6275   -7522.6275   -7599.7684   -7599.7684    298.54318    298.54318    24046.056    24046.056   -1579.2848   -1579.2848 
   11000    -7527.509    -7527.509   -7601.4077   -7601.4077    285.99557    285.99557    23985.105    23985.105    2781.7074    2781.7074 
Loop time of 40.6506 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.125 ns/day, 11.292 hours/ns, 24.600 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.162     | 40.162     | 40.162     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10552    | 0.10552    | 0.10552    |   0.0 |  0.26
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.35409    | 0.35409    | 0.35409    |   0.0 |  0.87
Other   |            | 0.02942    |            |       |  0.07

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:  632522 ave 632522 max 632522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 632522
Ave neighs/atom = 316.261
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.360615339336, Press = -1.07064349374616
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -7527.509    -7527.509   -7601.4077   -7601.4077    285.99557    285.99557    23985.105    23985.105    2781.7074    2781.7074 
   12000    -7524.073    -7524.073   -7600.2936   -7600.2936    294.98161    294.98161    24060.226    24060.226   -2728.1182   -2728.1182 
Loop time of 43.159 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.002 ns/day, 11.989 hours/ns, 23.170 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.762     | 42.762     | 42.762     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12519    | 0.12519    | 0.12519    |   0.0 |  0.29
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.20323    | 0.20323    | 0.20323    |   0.0 |  0.47
Other   |            | 0.06892    |            |       |  0.16

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:  635060 ave 635060 max 635060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 635060
Ave neighs/atom = 317.53
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.093926131065, Press = -4.26191248876808
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -7524.073    -7524.073   -7600.2936   -7600.2936    294.98161    294.98161    24060.226    24060.226   -2728.1182   -2728.1182 
   13000   -7523.1797   -7523.1797   -7597.5461   -7597.5461    287.80571    287.80571    23998.733    23998.733    2552.7122    2552.7122 
Loop time of 39.5125 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.187 ns/day, 10.976 hours/ns, 25.308 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.926     | 38.926     | 38.926     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16166    | 0.16166    | 0.16166    |   0.0 |  0.41
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.37575    | 0.37575    | 0.37575    |   0.0 |  0.95
Other   |            | 0.04875    |            |       |  0.12

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:  631428 ave 631428 max 631428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 631428
Ave neighs/atom = 315.714
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.10901564273, Press = 5.01224859681234
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7523.1797   -7523.1797   -7597.5461   -7597.5461    287.80571    287.80571    23998.733    23998.733    2552.7122    2552.7122 
   14000   -7526.1208   -7526.1208    -7603.822    -7603.822    300.71173    300.71173    24033.057    24033.057   -1268.3435   -1268.3435 
Loop time of 43.2219 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.999 ns/day, 12.006 hours/ns, 23.136 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    | 42.696     | 42.696     | 42.696     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24914    | 0.24914    | 0.24914    |   0.0 |  0.58
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.25933    | 0.25933    | 0.25933    |   0.0 |  0.60
Other   |            | 0.01704    |            |       |  0.04

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:  633622 ave 633622 max 633622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 633622
Ave neighs/atom = 316.811
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.022209082388, Press = -6.21055359356727
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7526.1208   -7526.1208    -7603.822    -7603.822    300.71173    300.71173    24033.057    24033.057   -1268.3435   -1268.3435 
   15000   -7524.2652   -7524.2652   -7599.7015   -7599.7015     291.9462     291.9462    24023.074    24023.074    88.276598    88.276598 
Loop time of 44.389 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.946 ns/day, 12.330 hours/ns, 22.528 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.892     | 43.892     | 43.892     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18325    | 0.18325    | 0.18325    |   0.0 |  0.41
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.29594    | 0.29594    | 0.29594    |   0.0 |  0.67
Other   |            | 0.01783    |            |       |  0.04

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:  632912 ave 632912 max 632912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 632912
Ave neighs/atom = 316.456
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.819539881035, Press = 4.35096498087056
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -7524.2652   -7524.2652   -7599.7015   -7599.7015     291.9462     291.9462    24023.074    24023.074    88.276598    88.276598 
   16000   -7525.3715   -7525.3715   -7601.2036   -7601.2036    293.47809    293.47809    24021.321    24021.321    30.107039    30.107039 
Loop time of 41.0339 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.106 ns/day, 11.398 hours/ns, 24.370 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.546     | 40.546     | 40.546     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13763    | 0.13763    | 0.13763    |   0.0 |  0.34
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.31007    | 0.31007    | 0.31007    |   0.0 |  0.76
Other   |            | 0.03985    |            |       |  0.10

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:  633556 ave 633556 max 633556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 633556
Ave neighs/atom = 316.778
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.90185659275, Press = -1.70295270017226
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -7525.3715   -7525.3715   -7601.2036   -7601.2036    293.47809    293.47809    24021.321    24021.321    30.107039    30.107039 
   17000   -7523.2986   -7523.2986    -7598.066    -7598.066    289.35747    289.35747    24028.272    24028.272    185.64427    185.64427 
Loop time of 41.5722 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.078 ns/day, 11.548 hours/ns, 24.055 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.061     | 41.061     | 41.061     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10759    | 0.10759    | 0.10759    |   0.0 |  0.26
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.30914    | 0.30914    | 0.30914    |   0.0 |  0.74
Other   |            | 0.09433    |            |       |  0.23

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:  633560 ave 633560 max 633560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 633560
Ave neighs/atom = 316.78
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.925152023851, Press = 0.119877285127312
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -7523.2986   -7523.2986    -7598.066    -7598.066    289.35747    289.35747    24028.272    24028.272    185.64427    185.64427 
   18000   -7524.2361   -7524.2361   -7599.1646   -7599.1646    289.98092    289.98092    24027.393    24027.393   -149.25673   -149.25673 
Loop time of 41.9395 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.060 ns/day, 11.650 hours/ns, 23.844 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.43      | 41.43      | 41.43      |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13699    | 0.13699    | 0.13699    |   0.0 |  0.33
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.33928    | 0.33928    | 0.33928    |   0.0 |  0.81
Other   |            | 0.03325    |            |       |  0.08

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:  631752 ave 631752 max 631752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 631752
Ave neighs/atom = 315.876
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.734650744841, Press = -2.293693921801
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -7524.2361   -7524.2361   -7599.1646   -7599.1646    289.98092    289.98092    24027.393    24027.393   -149.25673   -149.25673 
   19000   -7526.6616   -7526.6616   -7602.7046   -7602.7046    294.29424    294.29424    24021.581    24021.581   -301.48927   -301.48927 
Loop time of 44.598 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.937 ns/day, 12.388 hours/ns, 22.423 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.133     | 44.133     | 44.133     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16199    | 0.16199    | 0.16199    |   0.0 |  0.36
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.26413    | 0.26413    | 0.26413    |   0.0 |  0.59
Other   |            | 0.03839    |            |       |  0.09

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:  632952 ave 632952 max 632952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 632952
Ave neighs/atom = 316.476
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.685606896229, Press = 3.20764968579376
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -7526.6616   -7526.6616   -7602.7046   -7602.7046    294.29424    294.29424    24021.581    24021.581   -301.48927   -301.48927 
   20000   -7523.6388   -7523.6388   -7599.5697   -7599.5697    293.86027    293.86027    24015.079    24015.079     765.2422     765.2422 
Loop time of 42.6136 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.028 ns/day, 11.837 hours/ns, 23.467 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.099     | 42.099     | 42.099     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23398    | 0.23398    | 0.23398    |   0.0 |  0.55
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.24145    | 0.24145    | 0.24145    |   0.0 |  0.57
Other   |            | 0.03949    |            |       |  0.09

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:  633796 ave 633796 max 633796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 633796
Ave neighs/atom = 316.898
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.821750485753, Press = -4.93401311624456
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -7523.6388   -7523.6388   -7599.5697   -7599.5697    293.86027    293.86027    24015.079    24015.079     765.2422     765.2422 
   21000   -7523.6315   -7523.6315    -7599.679    -7599.679    294.31137    294.31137    24049.947    24049.947   -1946.2514   -1946.2514 
Loop time of 41.8974 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.062 ns/day, 11.638 hours/ns, 23.868 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.408     | 41.408     | 41.408     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13323    | 0.13323    | 0.13323    |   0.0 |  0.32
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.3143     | 0.3143     | 0.3143     |   0.0 |  0.75
Other   |            | 0.04212    |            |       |  0.10

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:  634236 ave 634236 max 634236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 634236
Ave neighs/atom = 317.118
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.918686351008, Press = 3.06379110442384
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -7523.6315   -7523.6315    -7599.679    -7599.679    294.31137    294.31137    24049.947    24049.947   -1946.2514   -1946.2514 
   22000   -7526.1202   -7526.1202    -7599.789    -7599.789    285.10596    285.10596    24004.647    24004.647    1459.2473    1459.2473 
Loop time of 40.8537 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.115 ns/day, 11.348 hours/ns, 24.478 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.419     | 40.419     | 40.419     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10363    | 0.10363    | 0.10363    |   0.0 |  0.25
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.31368    | 0.31368    | 0.31368    |   0.0 |  0.77
Other   |            | 0.01698    |            |       |  0.04

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:  632132 ave 632132 max 632132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 632132
Ave neighs/atom = 316.066
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.040617773564, Press = -2.29058054654662
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -7526.1202   -7526.1202    -7599.789    -7599.789    285.10596    285.10596    24004.647    24004.647    1459.2473    1459.2473 
   23000   -7523.5891   -7523.5891   -7599.8728   -7599.8728    295.22582    295.22582     24032.73     24032.73    -585.6348    -585.6348 
Loop time of 45.0189 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.919 ns/day, 12.505 hours/ns, 22.213 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.471     | 44.471     | 44.471     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.181      | 0.181      | 0.181      |   0.0 |  0.40
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.33689    | 0.33689    | 0.33689    |   0.0 |  0.75
Other   |            | 0.02982    |            |       |  0.07

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:  634428 ave 634428 max 634428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 634428
Ave neighs/atom = 317.214
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.069031041931, Press = 0.340671267594609
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -7523.5891   -7523.5891   -7599.8728   -7599.8728    295.22582    295.22582     24032.73     24032.73    -585.6348    -585.6348 
   24000   -7521.8126   -7521.8126   -7597.7577   -7597.7577    293.91552    293.91552    24018.656    24018.656     708.0573     708.0573 
Loop time of 44.0627 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.961 ns/day, 12.240 hours/ns, 22.695 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.538     | 43.538     | 43.538     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16865    | 0.16865    | 0.16865    |   0.0 |  0.38
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.29734    | 0.29734    | 0.29734    |   0.0 |  0.67
Other   |            | 0.05897    |            |       |  0.13

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:  632378 ave 632378 max 632378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 632378
Ave neighs/atom = 316.189
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.062301239559, Press = -0.966630618432193
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -7521.8126   -7521.8126   -7597.7577   -7597.7577    293.91552    293.91552    24018.656    24018.656     708.0573     708.0573 
   25000   -7526.2697   -7526.2697    -7600.998    -7600.998    289.20633    289.20633    24043.709    24043.709   -1804.5928   -1804.5928 
Loop time of 43.5668 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.983 ns/day, 12.102 hours/ns, 22.953 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.144     | 43.144     | 43.144     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13612    | 0.13612    | 0.13612    |   0.0 |  0.31
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.2442     | 0.2442     | 0.2442     |   0.0 |  0.56
Other   |            | 0.04208    |            |       |  0.10

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:  634348 ave 634348 max 634348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 634348
Ave neighs/atom = 317.174
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.118277358659, Press = -0.955251980752143
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -7526.2697   -7526.2697    -7600.998    -7600.998    289.20633    289.20633    24043.709    24043.709   -1804.5928   -1804.5928 
   26000   -7522.3168   -7522.3168   -7599.3298   -7599.3298     298.0484     298.0484    23996.746    23996.746    2284.8048    2284.8048 
Loop time of 42.7743 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.020 ns/day, 11.882 hours/ns, 23.379 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.354     | 42.354     | 42.354     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086325   | 0.086325   | 0.086325   |   0.0 |  0.20
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30434    | 0.30434    | 0.30434    |   0.0 |  0.71
Other   |            | 0.02983    |            |       |  0.07

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:  632764 ave 632764 max 632764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 632764
Ave neighs/atom = 316.382
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
24024.881899608

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0