# 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 2.880039922893047*${_u_distance}
variable latticeconst_converted equal 2.880039922893047*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.88003992289305
Lattice spacing in x,y,z = 2.88004 2.88004 2.88004
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.8004 28.8004 28.8004)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000499964 secs

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

kim_interactions Cr
#=== BEGIN kim_interactions ==================================
pair_style adp
pair_coeff * * /tmp/kim-simulator-model-parameter-file-directory-XXXXXXyTp45N/Cr.adp 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 23888.8654231032    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23888.8654231032/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23888.8654231032/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23888.8654231032/(1*1*${_u_distance})
variable      V0_metal equal 23888.8654231032/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23888.8654231032*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23888.8654231032 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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 = 7.1683
  ghost atom cutoff = 7.1683
  binsize = 3.58415, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8134.6264   -8134.6264   -8200.0381   -8200.0381       253.15       253.15    23888.865    23888.865    2924.7288    2924.7288 
    1000   -8069.6321   -8069.6321   -8132.5328   -8132.5328    243.43211    243.43211    23935.199    23935.199   -525.40116   -525.40116 
Loop time of 30.2425 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.857 ns/day, 8.401 hours/ns, 33.066 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.923     | 29.923     | 29.923     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05619    | 0.05619    | 0.05619    |   0.0 |  0.19
Output  | 6.485e-05  | 6.485e-05  | 6.485e-05  |   0.0 |  0.00
Modify  | 0.21671    | 0.21671    | 0.21671    |   0.0 |  0.72
Other   |            | 0.04679    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136000 ave 136000 max 136000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136000
Ave neighs/atom = 68
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) = 6.353 | 6.353 | 6.353 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8069.6321   -8069.6321   -8132.5328   -8132.5328    243.43211    243.43211    23935.199    23935.199   -525.40116   -525.40116 
    2000   -8067.1435   -8067.1435   -8134.4633   -8134.4633    260.53448    260.53448    23900.719    23900.719    3172.7247    3172.7247 
Loop time of 23.8872 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.617 ns/day, 6.635 hours/ns, 41.863 timesteps/s
64.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.529     | 23.529     | 23.529     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066909   | 0.066909   | 0.066909   |   0.0 |  0.28
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 0.21964    | 0.21964    | 0.21964    |   0.0 |  0.92
Other   |            | 0.07129    |            |       |  0.30

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4418 ave 4418 max 4418 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    133915 ave 133915 max 133915 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133915
Ave neighs/atom = 66.9575
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) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8067.1435   -8067.1435   -8134.4633   -8134.4633    260.53448    260.53448    23900.719    23900.719    3172.7247    3172.7247 
    3000   -8070.9348   -8070.9348    -8132.986    -8132.986    240.14474    240.14474    23979.102    23979.102   -4007.4541   -4007.4541 
Loop time of 29.484 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.930 ns/day, 8.190 hours/ns, 33.917 timesteps/s
52.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.123     | 29.123     | 29.123     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077114   | 0.077114   | 0.077114   |   0.0 |  0.26
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.24169    | 0.24169    | 0.24169    |   0.0 |  0.82
Other   |            | 0.04196    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4412 ave 4412 max 4412 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    134349 ave 134349 max 134349 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134349
Ave neighs/atom = 67.1745
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) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8070.9348   -8070.9348    -8132.986    -8132.986    240.14474    240.14474    23979.102    23979.102   -4007.4541   -4007.4541 
    4000   -8066.8649   -8066.8649   -8135.0855   -8135.0855    264.02086    264.02086     23928.13     23928.13    684.89083    684.89083 
Loop time of 20.0972 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.299 ns/day, 5.583 hours/ns, 49.758 timesteps/s
78.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.895     | 19.895     | 19.895     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042354   | 0.042354   | 0.042354   |   0.0 |  0.21
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.14339    | 0.14339    | 0.14339    |   0.0 |  0.71
Other   |            | 0.01611    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4406 ave 4406 max 4406 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    133827 ave 133827 max 133827 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133827
Ave neighs/atom = 66.9135
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) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8066.8649   -8066.8649   -8135.0855   -8135.0855    264.02086    264.02086     23928.13     23928.13    684.89083    684.89083 
    5000   -8070.5738   -8070.5738   -8134.8566   -8134.8566    248.78112    248.78112    23930.115    23930.115    744.81619    744.81619 
Loop time of 20.6487 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.184 ns/day, 5.736 hours/ns, 48.429 timesteps/s
75.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.427     | 20.427     | 20.427     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054518   | 0.054518   | 0.054518   |   0.0 |  0.26
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.15125    | 0.15125    | 0.15125    |   0.0 |  0.73
Other   |            | 0.01613    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4454 ave 4454 max 4454 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    134122 ave 134122 max 134122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134122
Ave neighs/atom = 67.061
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 = 249.857564814354, Press = -112.488824692727
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8070.5738   -8070.5738   -8134.8566   -8134.8566    248.78112    248.78112    23930.115    23930.115    744.81619    744.81619 
    6000   -8071.0844   -8071.0844   -8133.1983   -8133.1983    240.38724    240.38724    23929.233    23929.233   -57.801163   -57.801163 
Loop time of 24.1428 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.579 ns/day, 6.706 hours/ns, 41.420 timesteps/s
64.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.811     | 23.811     | 23.811     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054667   | 0.054667   | 0.054667   |   0.0 |  0.23
Output  | 4.077e-05  | 4.077e-05  | 4.077e-05  |   0.0 |  0.00
Modify  | 0.25846    | 0.25846    | 0.25846    |   0.0 |  1.07
Other   |            | 0.01873    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4426 ave 4426 max 4426 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    134236 ave 134236 max 134236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134236
Ave neighs/atom = 67.118
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 = 252.677794172261, Press = 45.6700207979934
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8071.0844   -8071.0844   -8133.1983   -8133.1983    240.38724    240.38724    23929.233    23929.233   -57.801163   -57.801163 
    7000   -8067.7882   -8067.7882   -8133.2626   -8133.2626    253.39257    253.39257    23940.011    23940.011   -519.48975   -519.48975 
Loop time of 21.5806 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.004 ns/day, 5.995 hours/ns, 46.338 timesteps/s
72.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.328     | 21.328     | 21.328     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04163    | 0.04163    | 0.04163    |   0.0 |  0.19
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.18145    | 0.18145    | 0.18145    |   0.0 |  0.84
Other   |            | 0.02921    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4445 ave 4445 max 4445 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    134014 ave 134014 max 134014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134014
Ave neighs/atom = 67.007
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 = 251.951309057533, Press = -57.6623379969238
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8067.7882   -8067.7882   -8133.2626   -8133.2626    253.39257    253.39257    23940.011    23940.011   -519.48975   -519.48975 
    8000   -8069.2851   -8069.2851   -8134.8808   -8134.8808    253.86238    253.86238    23932.283    23932.283    551.37868    551.37868 
Loop time of 19.9079 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.340 ns/day, 5.530 hours/ns, 50.231 timesteps/s
78.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.654     | 19.654     | 19.654     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043148   | 0.043148   | 0.043148   |   0.0 |  0.22
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.18158    | 0.18158    | 0.18158    |   0.0 |  0.91
Other   |            | 0.02915    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4476 ave 4476 max 4476 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    133939 ave 133939 max 133939 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133939
Ave neighs/atom = 66.9695
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 = 251.751210940837, Press = 11.9708215625017
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8069.2851   -8069.2851   -8134.8808   -8134.8808    253.86238    253.86238    23932.283    23932.283    551.37868    551.37868 
    9000   -8071.3505   -8071.3505   -8133.9016   -8133.9016    242.07913    242.07913    23928.854    23928.854    496.57216    496.57216 
Loop time of 20.0805 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.303 ns/day, 5.578 hours/ns, 49.800 timesteps/s
78.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.845     | 19.845     | 19.845     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054622   | 0.054622   | 0.054622   |   0.0 |  0.27
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.16461    | 0.16461    | 0.16461    |   0.0 |  0.82
Other   |            | 0.01653    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4451 ave 4451 max 4451 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    133955 ave 133955 max 133955 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133955
Ave neighs/atom = 66.9775
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 = 251.703500742412, Press = -6.08187465194579
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8071.3505   -8071.3505   -8133.9016   -8133.9016    242.07913    242.07913    23928.854    23928.854    496.57216    496.57216 
   10000   -8068.8898   -8068.8898   -8132.5382   -8132.5382    246.32626    246.32626     23950.91     23950.91   -988.30497   -988.30497 
Loop time of 23.8763 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.619 ns/day, 6.632 hours/ns, 41.883 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    | 23.627     | 23.627     | 23.627     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044412   | 0.044412   | 0.044412   |   0.0 |  0.19
Output  | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 |   0.0 |  0.00
Modify  | 0.18745    | 0.18745    | 0.18745    |   0.0 |  0.79
Other   |            | 0.01749    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4473 ave 4473 max 4473 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    133987 ave 133987 max 133987 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133987
Ave neighs/atom = 66.9935
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 = 252.073916543149, Press = 5.07437215187035
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8068.8898   -8068.8898   -8132.5382   -8132.5382    246.32626    246.32626     23950.91     23950.91   -988.30497   -988.30497 
   11000   -8069.9274   -8069.9274   -8137.2904   -8137.2904    260.70181    260.70181    23917.129    23917.129     1837.574     1837.574 
Loop time of 23.1221 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.737 ns/day, 6.423 hours/ns, 43.249 timesteps/s
68.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.848     | 22.848     | 22.848     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084631   | 0.084631   | 0.084631   |   0.0 |  0.37
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.15999    | 0.15999    | 0.15999    |   0.0 |  0.69
Other   |            | 0.02975    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4461 ave 4461 max 4461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    133987 ave 133987 max 133987 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133987
Ave neighs/atom = 66.9935
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 = 252.362914348529, Press = -0.208250257665573
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8069.9274   -8069.9274   -8137.2904   -8137.2904    260.70181    260.70181    23917.129    23917.129     1837.574     1837.574 
   12000   -8067.0874   -8067.0874   -8129.9693   -8129.9693    243.35931    243.35931    23943.281    23943.281   -872.86859   -872.86859 
Loop time of 20.178 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.282 ns/day, 5.605 hours/ns, 49.559 timesteps/s
77.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.94      | 19.94      | 19.94      |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060626   | 0.060626   | 0.060626   |   0.0 |  0.30
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.14841    | 0.14841    | 0.14841    |   0.0 |  0.74
Other   |            | 0.02902    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4465 ave 4465 max 4465 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    134283 ave 134283 max 134283 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134283
Ave neighs/atom = 67.1415
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 = 252.720643326885, Press = -4.84368597044215
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8067.0874   -8067.0874   -8129.9693   -8129.9693    243.35931    243.35931    23943.281    23943.281   -872.86859   -872.86859 
   13000   -8072.0921   -8072.0921   -8137.3023   -8137.3023    252.37023    252.37023    23914.124    23914.124      1801.04      1801.04 
Loop time of 21.7386 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.974 ns/day, 6.039 hours/ns, 46.001 timesteps/s
71.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.386     | 21.386     | 21.386     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081186   | 0.081186   | 0.081186   |   0.0 |  0.37
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.25528    | 0.25528    | 0.25528    |   0.0 |  1.17
Other   |            | 0.01647    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4492 ave 4492 max 4492 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    133903 ave 133903 max 133903 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133903
Ave neighs/atom = 66.9515
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 = 252.612487260052, Press = 7.64705525523048
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8072.0921   -8072.0921   -8137.3023   -8137.3023    252.37023    252.37023    23914.124    23914.124      1801.04      1801.04 
   14000   -8069.6592   -8069.6592   -8136.8983   -8136.8983    260.22224    260.22224    23975.931    23975.931   -3693.5447   -3693.5447 
Loop time of 19.3138 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.473 ns/day, 5.365 hours/ns, 51.777 timesteps/s
80.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.024     | 19.024     | 19.024     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053621   | 0.053621   | 0.053621   |   0.0 |  0.28
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.20626    | 0.20626    | 0.20626    |   0.0 |  1.07
Other   |            | 0.02938    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4465 ave 4465 max 4465 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    134275 ave 134275 max 134275 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134275
Ave neighs/atom = 67.1375
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 = 252.569008709422, Press = -7.58822255367406
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8069.6592   -8069.6592   -8136.8983   -8136.8983    260.22224    260.22224    23975.931    23975.931   -3693.5447   -3693.5447 
   15000   -8068.8797   -8068.8797   -8133.9798   -8133.9798    251.94415    251.94415    23925.127    23925.127     963.5686     963.5686 
Loop time of 18.7992 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.596 ns/day, 5.222 hours/ns, 53.194 timesteps/s
82.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.589     | 18.589     | 18.589     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061564   | 0.061564   | 0.061564   |   0.0 |  0.33
Output  | 0.00011897 | 0.00011897 | 0.00011897 |   0.0 |  0.00
Modify  | 0.13247    | 0.13247    | 0.13247    |   0.0 |  0.70
Other   |            | 0.01612    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4438 ave 4438 max 4438 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    133985 ave 133985 max 133985 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133985
Ave neighs/atom = 66.9925
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 = 252.565034909281, Press = 4.14552210953063
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8068.8797   -8068.8797   -8133.9798   -8133.9798    251.94415    251.94415    23925.127    23925.127     963.5686     963.5686 
   16000   -8069.6817   -8069.6817   -8134.3191   -8134.3191    250.15352    250.15352    23932.659    23932.659    67.733442    67.733442 
Loop time of 21.1323 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.089 ns/day, 5.870 hours/ns, 47.321 timesteps/s
73.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.849     | 20.849     | 20.849     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05418    | 0.05418    | 0.05418    |   0.0 |  0.26
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.21185    | 0.21185    | 0.21185    |   0.0 |  1.00
Other   |            | 0.01717    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4462 ave 4462 max 4462 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    134123 ave 134123 max 134123 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134123
Ave neighs/atom = 67.0615
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 = 252.588197246135, Press = -2.17690213686977
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8069.6817   -8069.6817   -8134.3191   -8134.3191    250.15352    250.15352    23932.659    23932.659    67.733442    67.733442 
   17000   -8066.0285   -8066.0285   -8129.9765   -8129.9765    247.48551    247.48551    23938.154    23938.154    184.66156    184.66156 
Loop time of 24.0274 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.596 ns/day, 6.674 hours/ns, 41.619 timesteps/s
65.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.712     | 23.712     | 23.712     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091573   | 0.091573   | 0.091573   |   0.0 |  0.38
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.20735    | 0.20735    | 0.20735    |   0.0 |  0.86
Other   |            | 0.01598    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4452 ave 4452 max 4452 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    134100 ave 134100 max 134100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134100
Ave neighs/atom = 67.05
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 = 252.740732398622, Press = 4.96738688804359
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8066.0285   -8066.0285   -8129.9765   -8129.9765    247.48551    247.48551    23938.154    23938.154    184.66156    184.66156 
   18000   -8069.5939   -8069.5939   -8135.2441   -8135.2441    254.07332    254.07332    23924.914    23924.914    1144.0702    1144.0702 
Loop time of 19.4576 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.440 ns/day, 5.405 hours/ns, 51.394 timesteps/s
79.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.257     | 19.257     | 19.257     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040143   | 0.040143   | 0.040143   |   0.0 |  0.21
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.1446     | 0.1446     | 0.1446     |   0.0 |  0.74
Other   |            | 0.01571    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4426 ave 4426 max 4426 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    133876 ave 133876 max 133876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133876
Ave neighs/atom = 66.938
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 = 252.885900439291, Press = -4.0850454971275
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8069.5939   -8069.5939   -8135.2441   -8135.2441    254.07332    254.07332    23924.914    23924.914    1144.0702    1144.0702 
   19000   -8069.0115   -8069.0115   -8133.7797   -8133.7797    250.65939    250.65939    23948.564    23948.564   -1158.1075   -1158.1075 
Loop time of 23.8284 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.626 ns/day, 6.619 hours/ns, 41.967 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    | 23.542     | 23.542     | 23.542     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092945   | 0.092945   | 0.092945   |   0.0 |  0.39
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.16424    | 0.16424    | 0.16424    |   0.0 |  0.69
Other   |            | 0.02898    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4465 ave 4465 max 4465 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    134224 ave 134224 max 134224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134224
Ave neighs/atom = 67.112
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 = 252.999478001427, Press = 2.63537371401017
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8069.0115   -8069.0115   -8133.7797   -8133.7797    250.65939    250.65939    23948.564    23948.564   -1158.1075   -1158.1075 
   20000   -8070.7844   -8070.7844   -8135.2041   -8135.2041    249.31067    249.31067    23916.748    23916.748    1300.1112    1300.1112 
Loop time of 30.0369 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.876 ns/day, 8.344 hours/ns, 33.292 timesteps/s
50.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.715     | 29.715     | 29.715     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092056   | 0.092056   | 0.092056   |   0.0 |  0.31
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.21409    | 0.21409    | 0.21409    |   0.0 |  0.71
Other   |            | 0.01584    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4436 ave 4436 max 4436 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    133924 ave 133924 max 133924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133924
Ave neighs/atom = 66.962
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 = 253.089989229017, Press = -2.57892972687909
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8070.7844   -8070.7844   -8135.2041   -8135.2041    249.31067    249.31067    23916.748    23916.748    1300.1112    1300.1112 
   21000   -8066.6724   -8066.6724    -8133.559    -8133.559    258.85827    258.85827     23968.79     23968.79   -2540.0785   -2540.0785 
Loop time of 33.2268 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.600 ns/day, 9.230 hours/ns, 30.096 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    | 32.769     | 32.769     | 32.769     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079093   | 0.079093   | 0.079093   |   0.0 |  0.24
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.33852    | 0.33852    | 0.33852    |   0.0 |  1.02
Other   |            | 0.04014    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4491 ave 4491 max 4491 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    134147 ave 134147 max 134147 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134147
Ave neighs/atom = 67.0735
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 = 253.146241859532, Press = 2.05457305972457
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8066.6724   -8066.6724    -8133.559    -8133.559    258.85827    258.85827     23968.79     23968.79   -2540.0785   -2540.0785 
   22000   -8071.8169   -8071.8169   -8134.3444   -8134.3444    241.98779    241.98779    23926.701    23926.701    832.67189    832.67189 
Loop time of 30.0878 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.872 ns/day, 8.358 hours/ns, 33.236 timesteps/s
50.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.689     | 29.689     | 29.689     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095787   | 0.095787   | 0.095787   |   0.0 |  0.32
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.246      | 0.246      | 0.246      |   0.0 |  0.82
Other   |            | 0.05656    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4400 ave 4400 max 4400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    133901 ave 133901 max 133901 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133901
Ave neighs/atom = 66.9505
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 = 253.117260641438, Press = -0.415546501786401
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8071.8169   -8071.8169   -8134.3444   -8134.3444    241.98779    241.98779    23926.701    23926.701    832.67189    832.67189 
   23000    -8067.715    -8067.715   -8134.6921   -8134.6921    259.20828    259.20828    23935.206    23935.206    107.43398    107.43398 
Loop time of 28.4862 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.033 ns/day, 7.913 hours/ns, 35.105 timesteps/s
53.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.152     | 28.152     | 28.152     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10551    | 0.10551    | 0.10551    |   0.0 |  0.37
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.21217    | 0.21217    | 0.21217    |   0.0 |  0.74
Other   |            | 0.01604    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4507 ave 4507 max 4507 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    133989 ave 133989 max 133989 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133989
Ave neighs/atom = 66.9945
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 = 253.009757226284, Press = 1.98986550309542
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -8067.715    -8067.715   -8134.6921   -8134.6921    259.20828    259.20828    23935.206    23935.206    107.43398    107.43398 
   24000   -8069.5178   -8069.5178   -8133.3835   -8133.3835    247.16676    247.16676    23933.228    23933.228    86.799116    86.799116 
Loop time of 28.3616 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.046 ns/day, 7.878 hours/ns, 35.259 timesteps/s
53.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.059     | 28.059     | 28.059     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058479   | 0.058479   | 0.058479   |   0.0 |  0.21
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.22739    | 0.22739    | 0.22739    |   0.0 |  0.80
Other   |            | 0.01626    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4473 ave 4473 max 4473 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    134085 ave 134085 max 134085 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134085
Ave neighs/atom = 67.0425
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 = 252.991834760415, Press = -1.10494061186096
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8069.5178   -8069.5178   -8133.3835   -8133.3835    247.16676    247.16676    23933.228    23933.228    86.799116    86.799116 
   25000   -8068.1629   -8068.1629   -8134.0225   -8134.0225    254.88316    254.88316    23941.245    23941.245   -671.23507   -671.23507 
Loop time of 33.4693 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.581 ns/day, 9.297 hours/ns, 29.878 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.923     | 32.923     | 32.923     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11788    | 0.11788    | 0.11788    |   0.0 |  0.35
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.39975    | 0.39975    | 0.39975    |   0.0 |  1.19
Other   |            | 0.02911    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4464 ave 4464 max 4464 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    133967 ave 133967 max 133967 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133967
Ave neighs/atom = 66.9835
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 = 253.042220184352, Press = 0.847232459376973
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8068.1629   -8068.1629   -8134.0225   -8134.0225    254.88316    254.88316    23941.245    23941.245   -671.23507   -671.23507 
   26000   -8067.7464   -8067.7464   -8134.5075   -8134.5075    258.37221    258.37221     23920.32     23920.32    1754.9419    1754.9419 
Loop time of 29.2706 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.952 ns/day, 8.131 hours/ns, 34.164 timesteps/s
52.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.9       | 28.9       | 28.9       |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089175   | 0.089175   | 0.089175   |   0.0 |  0.30
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.25272    | 0.25272    | 0.25272    |   0.0 |  0.86
Other   |            | 0.02873    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4362 ave 4362 max 4362 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    133909 ave 133909 max 133909 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133909
Ave neighs/atom = 66.9545
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 = 253.013174017247, Press = -0.352636340936533
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8067.7464   -8067.7464   -8134.5075   -8134.5075    258.37221    258.37221     23920.32     23920.32    1754.9419    1754.9419 
   27000   -8071.7709   -8071.7709   -8136.6454   -8136.6454    251.07092    251.07092    23948.625    23948.625   -1180.7364   -1180.7364 
Loop time of 28.648 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.016 ns/day, 7.958 hours/ns, 34.906 timesteps/s
53.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.173     | 28.173     | 28.173     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10264    | 0.10264    | 0.10264    |   0.0 |  0.36
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.34712    | 0.34712    | 0.34712    |   0.0 |  1.21
Other   |            | 0.02494    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4466 ave 4466 max 4466 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    134015 ave 134015 max 134015 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134015
Ave neighs/atom = 67.0075
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 = 252.941419318157, Press = 0.102356959015254
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8071.7709   -8071.7709   -8136.6454   -8136.6454    251.07092    251.07092    23948.625    23948.625   -1180.7364   -1180.7364 
   28000   -8068.3728   -8068.3728   -8134.8092   -8134.8092    257.11574    257.11574    23910.683    23910.683    2204.1129    2204.1129 
Loop time of 24.9416 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.464 ns/day, 6.928 hours/ns, 40.094 timesteps/s
61.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.644     | 24.644     | 24.644     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079001   | 0.079001   | 0.079001   |   0.0 |  0.32
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.19766    | 0.19766    | 0.19766    |   0.0 |  0.79
Other   |            | 0.02132    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4400 ave 4400 max 4400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    134032 ave 134032 max 134032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134032
Ave neighs/atom = 67.016
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 = 252.836028749309, Press = -0.872724257775254
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -8068.3728   -8068.3728   -8134.8092   -8134.8092    257.11574    257.11574    23910.683    23910.683    2204.1129    2204.1129 
   29000   -8069.9773   -8069.9773    -8134.337    -8134.337    249.07854    249.07854    23971.866    23971.866   -3273.2001   -3273.2001 
Loop time of 29.2675 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.952 ns/day, 8.130 hours/ns, 34.168 timesteps/s
51.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.983     | 28.983     | 28.983     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087959   | 0.087959   | 0.087959   |   0.0 |  0.30
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.17607    | 0.17607    | 0.17607    |   0.0 |  0.60
Other   |            | 0.02086    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4433 ave 4433 max 4433 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    134177 ave 134177 max 134177 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134177
Ave neighs/atom = 67.0885
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 = 252.826359033518, Press = -0.246790367212586
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -8069.9773   -8069.9773    -8134.337    -8134.337    249.07854    249.07854    23971.866    23971.866   -3273.2001   -3273.2001 
   30000   -8067.3597   -8067.3597   -8135.3505   -8135.3505     263.1314     263.1314     23886.71     23886.71    4824.0392    4824.0392 
Loop time of 25.9686 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.327 ns/day, 7.214 hours/ns, 38.508 timesteps/s
59.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.697     | 25.697     | 25.697     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076017   | 0.076017   | 0.076017   |   0.0 |  0.29
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.17702    | 0.17702    | 0.17702    |   0.0 |  0.68
Other   |            | 0.01857    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4359 ave 4359 max 4359 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    133831 ave 133831 max 133831 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133831
Ave neighs/atom = 66.9155
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 = 252.830790130354, Press = 0.655698189770811
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -8067.3597   -8067.3597   -8135.3505   -8135.3505     263.1314     263.1314     23886.71     23886.71    4824.0392    4824.0392 
   31000   -8070.5124   -8070.5124   -8134.8776   -8134.8776    249.10033    249.10033    23956.965    23956.965   -1861.7698   -1861.7698 
Loop time of 29.5563 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.923 ns/day, 8.210 hours/ns, 33.834 timesteps/s
51.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.177     | 29.177     | 29.177     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091517   | 0.091517   | 0.091517   |   0.0 |  0.31
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.21129    | 0.21129    | 0.21129    |   0.0 |  0.71
Other   |            | 0.07629    |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4464 ave 4464 max 4464 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    134284 ave 134284 max 134284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134284
Ave neighs/atom = 67.142
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 = 252.840490593228, Press = -0.0558864111521067
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -8070.5124   -8070.5124   -8134.8776   -8134.8776    249.10033    249.10033    23956.965    23956.965   -1861.7698   -1861.7698 
   32000    -8069.161    -8069.161   -8135.5319   -8135.5319    256.86214    256.86214    23933.641    23933.641    333.54735    333.54735 
Loop time of 26.3647 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.277 ns/day, 7.324 hours/ns, 37.929 timesteps/s
57.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.095     | 26.095     | 26.095     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043432   | 0.043432   | 0.043432   |   0.0 |  0.16
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.21077    | 0.21077    | 0.21077    |   0.0 |  0.80
Other   |            | 0.01544    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4430 ave 4430 max 4430 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    133932 ave 133932 max 133932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133932
Ave neighs/atom = 66.966
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 = 252.846882853696, Press = 0.0800687991748373
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000    -8069.161    -8069.161   -8135.5319   -8135.5319    256.86214    256.86214    23933.641    23933.641    333.54735    333.54735 
   33000   -8068.7822   -8068.7822   -8134.7152   -8134.7152    255.16736    255.16736    23950.022    23950.022    -992.4784    -992.4784 
Loop time of 26.3685 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.277 ns/day, 7.325 hours/ns, 37.924 timesteps/s
57.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.028     | 26.028     | 26.028     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068259   | 0.068259   | 0.068259   |   0.0 |  0.26
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.24329    | 0.24329    | 0.24329    |   0.0 |  0.92
Other   |            | 0.02887    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4463 ave 4463 max 4463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    134051 ave 134051 max 134051 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134051
Ave neighs/atom = 67.0255
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 = 252.837267902391, Press = -0.493678966083985
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -8068.7822   -8068.7822   -8134.7152   -8134.7152    255.16736    255.16736    23950.022    23950.022    -992.4784    -992.4784 
   34000   -8069.3273   -8069.3273   -8133.6889   -8133.6889     249.0861     249.0861    23918.878    23918.878    1402.3223    1402.3223 
Loop time of 25.7904 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.350 ns/day, 7.164 hours/ns, 38.774 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.438     | 25.438     | 25.438     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046048   | 0.046048   | 0.046048   |   0.0 |  0.18
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.25113    | 0.25113    | 0.25113    |   0.0 |  0.97
Other   |            | 0.05534    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4398 ave 4398 max 4398 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    133897 ave 133897 max 133897 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133897
Ave neighs/atom = 66.9485
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 = 252.865669972112, Press = 0.335752919675567
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -8069.3273   -8069.3273   -8133.6889   -8133.6889     249.0861     249.0861    23918.878    23918.878    1402.3223    1402.3223 
   35000   -8065.8081   -8065.8081   -8132.8342   -8132.8342    259.39805    259.39805    23961.602    23961.602   -2051.6591   -2051.6591 
Loop time of 27.1659 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.180 ns/day, 7.546 hours/ns, 36.811 timesteps/s
55.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.832     | 26.832     | 26.832     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04044    | 0.04044    | 0.04044    |   0.0 |  0.15
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.24712    | 0.24712    | 0.24712    |   0.0 |  0.91
Other   |            | 0.04627    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4419 ave 4419 max 4419 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    133992 ave 133992 max 133992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133992
Ave neighs/atom = 66.996
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 = 252.935454943413, Press = -0.840467105757319
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -8065.8081   -8065.8081   -8132.8342   -8132.8342    259.39805    259.39805    23961.602    23961.602   -2051.6591   -2051.6591 
   36000   -8069.6653   -8069.6653   -8134.6087   -8134.6087    251.33772    251.33772    23907.808    23907.808    2617.2052    2617.2052 
Loop time of 27.3049 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.164 ns/day, 7.585 hours/ns, 36.623 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    | 26.937     | 26.937     | 26.937     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06861    | 0.06861    | 0.06861    |   0.0 |  0.25
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.27083    | 0.27083    | 0.27083    |   0.0 |  0.99
Other   |            | 0.02888    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4390 ave 4390 max 4390 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    133786 ave 133786 max 133786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133786
Ave neighs/atom = 66.893
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 = 252.974494562024, Press = 1.49809607083411
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -8069.6653   -8069.6653   -8134.6087   -8134.6087    251.33772    251.33772    23907.808    23907.808    2617.2052    2617.2052 
   37000   -8066.3687   -8066.3687   -8133.3065   -8133.3065    259.05619    259.05619    23956.112    23956.112     -1561.36     -1561.36 
Loop time of 24.2079 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.569 ns/day, 6.724 hours/ns, 41.309 timesteps/s
62.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.951     | 23.951     | 23.951     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046267   | 0.046267   | 0.046267   |   0.0 |  0.19
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.19371    | 0.19371    | 0.19371    |   0.0 |  0.80
Other   |            | 0.01645    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4450 ave 4450 max 4450 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    134152 ave 134152 max 134152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134152
Ave neighs/atom = 67.076
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
23936.0784561937

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0