# 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 2.863657340407371*${_u_distance}
variable latticeconst_converted equal 2.863657340407371*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.86365734040737
Lattice spacing in x,y,z = 2.8636573 2.8636573 2.8636573
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.636573 28.636573 28.636573)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000 seconds

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

kim_interactions Fe
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_000
pair_coeff * * Fe
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23483.5175609808    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.5175609808/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.5175609808/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.5175609808/(1*1*${_u_distance})
variable      V0_metal equal 23483.5175609808/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23483.5175609808*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23483.5175609808 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8493.9171   -8493.9171        -8580        -8580       333.15       333.15    23483.518    23483.518    3915.3602    3915.3602 
    1000   -8403.2191   -8403.2191   -8485.7345   -8485.7345    319.34322    319.34322    23777.874    23777.874   -774.30946   -774.30946 
Loop time of 23.8018 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.630 ns/day, 6.612 hours/ns, 42.014 timesteps/s
85.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.667     | 23.667     | 23.667     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019557   | 0.019557   | 0.019557   |   0.0 |  0.08
Output  | 4.63e-05   | 4.63e-05   | 4.63e-05   |   0.0 |  0.00
Modify  | 0.10486    | 0.10486    | 0.10486    |   0.0 |  0.44
Other   |            | 0.01038    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8403.2191   -8403.2191   -8485.7345   -8485.7345    319.34322    319.34322    23777.874    23777.874   -774.30946   -774.30946 
    2000   -8404.1366   -8404.1366   -8488.8528   -8488.8528    327.86032    327.86032    23787.917    23787.917   -1855.3108   -1855.3108 
Loop time of 27.52 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.140 ns/day, 7.644 hours/ns, 36.337 timesteps/s
77.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.386     | 27.386     | 27.386     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019733   | 0.019733   | 0.019733   |   0.0 |  0.07
Output  | 4.42e-05   | 4.42e-05   | 4.42e-05   |   0.0 |  0.00
Modify  | 0.1038     | 0.1038     | 0.1038     |   0.0 |  0.38
Other   |            | 0.01048    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2963.00 ave        2963 max        2963 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116986.0 ave      116986 max      116986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116986
Ave neighs/atom = 58.493000
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) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8404.1366   -8404.1366   -8488.8528   -8488.8528    327.86032    327.86032    23787.917    23787.917   -1855.3108   -1855.3108 
    3000   -8405.2295   -8405.2295   -8486.2363   -8486.2363    313.50468    313.50468    23742.799    23742.799    1602.1027    1602.1027 
Loop time of 28.2811 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.055 ns/day, 7.856 hours/ns, 35.359 timesteps/s
75.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.146     | 28.146     | 28.146     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039534   | 0.039534   | 0.039534   |   0.0 |  0.14
Output  | 4.43e-05   | 4.43e-05   | 4.43e-05   |   0.0 |  0.00
Modify  | 0.085373   | 0.085373   | 0.085373   |   0.0 |  0.30
Other   |            | 0.01058    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2957.00 ave        2957 max        2957 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116824.0 ave      116824 max      116824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116824
Ave neighs/atom = 58.412000
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) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8405.2295   -8405.2295   -8486.2363   -8486.2363    313.50468    313.50468    23742.799    23742.799    1602.1027    1602.1027 
    4000   -8402.7949   -8402.7949   -8491.5321   -8491.5321    343.42246    343.42246    23735.915    23735.915    1545.7965    1545.7965 
Loop time of 27.9479 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.091 ns/day, 7.763 hours/ns, 35.781 timesteps/s
76.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.832     | 27.832     | 27.832     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019783   | 0.019783   | 0.019783   |   0.0 |  0.07
Output  | 4.48e-05   | 4.48e-05   | 4.48e-05   |   0.0 |  0.00
Modify  | 0.085448   | 0.085448   | 0.085448   |   0.0 |  0.31
Other   |            | 0.01043    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2972.00 ave        2972 max        2972 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116906.0 ave      116906 max      116906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116906
Ave neighs/atom = 58.453000
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) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8402.7949   -8402.7949   -8491.5321   -8491.5321    343.42246    343.42246    23735.915    23735.915    1545.7965    1545.7965 
    5000   -8405.4713   -8405.4713    -8492.918    -8492.918    338.42746    338.42746     23775.81     23775.81   -1484.0279   -1484.0279 
Loop time of 24.8606 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.475 ns/day, 6.906 hours/ns, 40.224 timesteps/s
86.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.715     | 24.715     | 24.715     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019547   | 0.019547   | 0.019547   |   0.0 |  0.08
Output  | 3.27e-05   | 3.27e-05   | 3.27e-05   |   0.0 |  0.00
Modify  | 0.11562    | 0.11562    | 0.11562    |   0.0 |  0.47
Other   |            | 0.01048    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2957.00 ave        2957 max        2957 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116884.0 ave      116884 max      116884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116884
Ave neighs/atom = 58.442000
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 = 332.271763731063, Press = -406.186639384875
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8405.4713   -8405.4713    -8492.918    -8492.918    338.42746    338.42746     23775.81     23775.81   -1484.0279   -1484.0279 
    6000   -8403.0184   -8403.0184   -8490.2576   -8490.2576    337.62463    337.62463    23760.648    23760.648   -3.7148173   -3.7148173 
Loop time of 25.8438 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.343 ns/day, 7.179 hours/ns, 38.694 timesteps/s
83.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.704     | 25.704     | 25.704     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019712   | 0.019712   | 0.019712   |   0.0 |  0.08
Output  | 3e-05      | 3e-05      | 3e-05      |   0.0 |  0.00
Modify  | 0.11002    | 0.11002    | 0.11002    |   0.0 |  0.43
Other   |            | 0.01049    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2961.00 ave        2961 max        2961 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116752.0 ave      116752 max      116752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116752
Ave neighs/atom = 58.376000
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 = 331.794216061294, Press = 13.0057102591259
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8403.0184   -8403.0184   -8490.2576   -8490.2576    337.62463    337.62463    23760.648    23760.648   -3.7148173   -3.7148173 
    7000   -8404.0415   -8404.0415   -8490.7759   -8490.7759    335.67114    335.67114    23763.668    23763.668   -354.90252   -354.90252 
Loop time of 26.4791 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.263 ns/day, 7.355 hours/ns, 37.766 timesteps/s
80.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.36      | 26.36      | 26.36      |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019454   | 0.019454   | 0.019454   |   0.0 |  0.07
Output  | 2.88e-05   | 2.88e-05   | 2.88e-05   |   0.0 |  0.00
Modify  | 0.089414   | 0.089414   | 0.089414   |   0.0 |  0.34
Other   |            | 0.01046    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2962.00 ave        2962 max        2962 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116794.0 ave      116794 max      116794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116794
Ave neighs/atom = 58.397000
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 = 332.874100227255, Press = -16.3591272328663
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8404.0415   -8404.0415   -8490.7759   -8490.7759    335.67114    335.67114    23763.668    23763.668   -354.90252   -354.90252 
    8000   -8401.1428   -8401.1428   -8488.6013   -8488.6013    338.47347    338.47347    23787.589    23787.589   -1671.7471   -1671.7471 
Loop time of 25.2603 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.420 ns/day, 7.017 hours/ns, 39.588 timesteps/s
84.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.101     | 25.101     | 25.101     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019668   | 0.019668   | 0.019668   |   0.0 |  0.08
Output  | 3.1e-05    | 3.1e-05    | 3.1e-05    |   0.0 |  0.00
Modify  | 0.12885    | 0.12885    | 0.12885    |   0.0 |  0.51
Other   |            | 0.01044    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2962.00 ave        2962 max        2962 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116828.0 ave      116828 max      116828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116828
Ave neighs/atom = 58.414000
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 = 332.883625912573, Press = 7.39981665763982
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8401.1428   -8401.1428   -8488.6013   -8488.6013    338.47347    338.47347    23787.589    23787.589   -1671.7471   -1671.7471 
    9000   -8405.1185   -8405.1185   -8487.9676   -8487.9676    320.63474    320.63474    23733.829    23733.829    2104.7604    2104.7604 
Loop time of 27.2553 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.170 ns/day, 7.571 hours/ns, 36.690 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    | 27.075     | 27.075     | 27.075     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019681   | 0.019681   | 0.019681   |   0.0 |  0.07
Output  | 2.91e-05   | 2.91e-05   | 2.91e-05   |   0.0 |  0.00
Modify  | 0.14984    | 0.14984    | 0.14984    |   0.0 |  0.55
Other   |            | 0.01116    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2954.00 ave        2954 max        2954 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116888.0 ave      116888 max      116888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116888
Ave neighs/atom = 58.444000
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 = 332.864809708611, Press = 15.6011555297791
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8405.1185   -8405.1185   -8487.9676   -8487.9676    320.63474    320.63474    23733.829    23733.829    2104.7604    2104.7604 
   10000   -8402.8072   -8402.8072    -8488.778    -8488.778    332.71606    332.71606    23733.922    23733.922    2009.2303    2009.2303 
Loop time of 26.6153 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.246 ns/day, 7.393 hours/ns, 37.572 timesteps/s
80.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.466     | 26.466     | 26.466     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019755   | 0.019755   | 0.019755   |   0.0 |  0.07
Output  | 3.11e-05   | 3.11e-05   | 3.11e-05   |   0.0 |  0.00
Modify  | 0.089315   | 0.089315   | 0.089315   |   0.0 |  0.34
Other   |            | 0.03987    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2974.00 ave        2974 max        2974 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116946.0 ave      116946 max      116946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116946
Ave neighs/atom = 58.473000
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 = 333.020731828911, Press = -14.2592635125316
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8402.8072   -8402.8072    -8488.778    -8488.778    332.71606    332.71606    23733.922    23733.922    2009.2303    2009.2303 
   11000   -8404.0108   -8404.0108   -8490.2925   -8490.2925    333.91908    333.91908    23802.371    23802.371   -3030.3272   -3030.3272 
Loop time of 26.5674 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.252 ns/day, 7.380 hours/ns, 37.640 timesteps/s
80.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.434     | 26.434     | 26.434     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027879   | 0.027879   | 0.027879   |   0.0 |  0.10
Output  | 3.14e-05   | 3.14e-05   | 3.14e-05   |   0.0 |  0.00
Modify  | 0.094787   | 0.094787   | 0.094787   |   0.0 |  0.36
Other   |            | 0.0108     |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2975.00 ave        2975 max        2975 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116910.0 ave      116910 max      116910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116910
Ave neighs/atom = 58.455000
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 = 333.110812094333, Press = -8.42949402709565
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8404.0108   -8404.0108   -8490.2925   -8490.2925    333.91908    333.91908    23802.371    23802.371   -3030.3272   -3030.3272 
   12000   -8408.5074   -8408.5074   -8492.4204   -8492.4204    324.75224    324.75224    23755.357    23755.357   -161.20346   -161.20346 
Loop time of 22.8662 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.779 ns/day, 6.352 hours/ns, 43.733 timesteps/s
92.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.723     | 22.723     | 22.723     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019616   | 0.019616   | 0.019616   |   0.0 |  0.09
Output  | 3.15e-05   | 3.15e-05   | 3.15e-05   |   0.0 |  0.00
Modify  | 0.1132     | 0.1132     | 0.1132     |   0.0 |  0.50
Other   |            | 0.01063    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2966.00 ave        2966 max        2966 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116790.0 ave      116790 max      116790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116790
Ave neighs/atom = 58.395000
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 = 332.803423164629, Press = 8.97283725646398
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8408.5074   -8408.5074   -8492.4204   -8492.4204    324.75224    324.75224    23755.357    23755.357   -161.20346   -161.20346 
   13000     -8404.12     -8404.12   -8488.5906   -8488.5906    326.90978    326.90978    23742.675    23742.675    1447.3373    1447.3373 
Loop time of 23.9838 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.602 ns/day, 6.662 hours/ns, 41.695 timesteps/s
89.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.841     | 23.841     | 23.841     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039509   | 0.039509   | 0.039509   |   0.0 |  0.16
Output  | 2.52e-05   | 2.52e-05   | 2.52e-05   |   0.0 |  0.00
Modify  | 0.092409   | 0.092409   | 0.092409   |   0.0 |  0.39
Other   |            | 0.01064    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2975.00 ave        2975 max        2975 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116842.0 ave      116842 max      116842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116842
Ave neighs/atom = 58.421000
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 = 332.65334436609, Press = -1.73179689636023
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000     -8404.12     -8404.12   -8488.5906   -8488.5906    326.90978    326.90978    23742.675    23742.675    1447.3373    1447.3373 
   14000   -8401.9263   -8401.9263    -8490.711    -8490.711    343.60609    343.60609    23776.697    23776.697   -1201.1108   -1201.1108 
Loop time of 25.9326 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.332 ns/day, 7.204 hours/ns, 38.561 timesteps/s
82.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.743     | 25.743     | 25.743     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059979   | 0.059979   | 0.059979   |   0.0 |  0.23
Output  | 2.79e-05   | 2.79e-05   | 2.79e-05   |   0.0 |  0.00
Modify  | 0.11861    | 0.11861    | 0.11861    |   0.0 |  0.46
Other   |            | 0.01052    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2967.00 ave        2967 max        2967 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116930.0 ave      116930 max      116930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116930
Ave neighs/atom = 58.465000
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 = 332.715115373204, Press = -3.97503006678382
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8401.9263   -8401.9263    -8490.711    -8490.711    343.60609    343.60609    23776.697    23776.697   -1201.1108   -1201.1108 
   15000   -8406.4963   -8406.4963   -8493.2863   -8493.2863    335.88655    335.88655    23770.821    23770.821   -1139.3751   -1139.3751 
Loop time of 24.3065 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.555 ns/day, 6.752 hours/ns, 41.141 timesteps/s
87.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.166     | 24.166     | 24.166     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039913   | 0.039913   | 0.039913   |   0.0 |  0.16
Output  | 3.09e-05   | 3.09e-05   | 3.09e-05   |   0.0 |  0.00
Modify  | 0.089639   | 0.089639   | 0.089639   |   0.0 |  0.37
Other   |            | 0.01052    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2963.00 ave        2963 max        2963 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116808.0 ave      116808 max      116808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116808
Ave neighs/atom = 58.404000
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 = 332.566730498839, Press = 1.0520271902717
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8406.4963   -8406.4963   -8493.2863   -8493.2863    335.88655    335.88655    23770.821    23770.821   -1139.3751   -1139.3751 
   16000   -8400.6861   -8400.6861   -8488.9115   -8488.9115    341.44114    341.44114    23722.388    23722.388     3080.832     3080.832 
Loop time of 23.6234 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.657 ns/day, 6.562 hours/ns, 42.331 timesteps/s
89.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.504     | 23.504     | 23.504     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019507   | 0.019507   | 0.019507   |   0.0 |  0.08
Output  | 2.8e-05    | 2.8e-05    | 2.8e-05    |   0.0 |  0.00
Modify  | 0.089325   | 0.089325   | 0.089325   |   0.0 |  0.38
Other   |            | 0.01046    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2960.00 ave        2960 max        2960 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116790.0 ave      116790 max      116790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116790
Ave neighs/atom = 58.395000
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 = 332.597738068821, Press = 5.07710511870315
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8400.6861   -8400.6861   -8488.9115   -8488.9115    341.44114    341.44114    23722.388    23722.388     3080.832     3080.832 
   17000   -8402.0709   -8402.0709   -8488.2934   -8488.2934    333.69018    333.69018    23737.834    23737.834    1896.2232    1896.2232 
Loop time of 23.7682 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.635 ns/day, 6.602 hours/ns, 42.073 timesteps/s
90.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.648     | 23.648     | 23.648     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019558   | 0.019558   | 0.019558   |   0.0 |  0.08
Output  | 2.71e-05   | 2.71e-05   | 2.71e-05   |   0.0 |  0.00
Modify  | 0.090054   | 0.090054   | 0.090054   |   0.0 |  0.38
Other   |            | 0.01048    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2961.00 ave        2961 max        2961 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116998.0 ave      116998 max      116998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116998
Ave neighs/atom = 58.499000
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 = 332.684098043936, Press = -8.65714804938438
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8402.0709   -8402.0709   -8488.2934   -8488.2934    333.69018    333.69018    23737.834    23737.834    1896.2232    1896.2232 
   18000   -8404.6873   -8404.6873   -8491.4062   -8491.4062    335.61098    335.61098    23793.627    23793.627   -2640.8705   -2640.8705 
Loop time of 24.3427 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.549 ns/day, 6.762 hours/ns, 41.080 timesteps/s
87.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.219     | 24.219     | 24.219     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019637   | 0.019637   | 0.019637   |   0.0 |  0.08
Output  | 3.21e-05   | 3.21e-05   | 3.21e-05   |   0.0 |  0.00
Modify  | 0.093852   | 0.093852   | 0.093852   |   0.0 |  0.39
Other   |            | 0.01043    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2969.00 ave        2969 max        2969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116914.0 ave      116914 max      116914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116914
Ave neighs/atom = 58.457000
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 = 332.903064118874, Press = -2.31194004959634
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8404.6873   -8404.6873   -8491.4062   -8491.4062    335.61098    335.61098    23793.627    23793.627   -2640.8705   -2640.8705 
   19000   -8399.1279   -8399.1279   -8486.7688   -8486.7688    339.17905    339.17905    23765.072    23765.072    244.78224    244.78224 
Loop time of 23.9161 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.613 ns/day, 6.643 hours/ns, 41.813 timesteps/s
88.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.796     | 23.796     | 23.796     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019937   | 0.019937   | 0.019937   |   0.0 |  0.08
Output  | 3.06e-05   | 3.06e-05   | 3.06e-05   |   0.0 |  0.00
Modify  | 0.089849   | 0.089849   | 0.089849   |   0.0 |  0.38
Other   |            | 0.01036    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2956.00 ave        2956 max        2956 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116802.0 ave      116802 max      116802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116802
Ave neighs/atom = 58.401000
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 = 333.064140915079, Press = 4.01985023293697
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8399.1279   -8399.1279   -8486.7688   -8486.7688    339.17905    339.17905    23765.072    23765.072    244.78224    244.78224 
   20000   -8403.7102   -8403.7102   -8491.3091   -8491.3091    339.01664    339.01664    23734.223    23734.223    1557.4224    1557.4224 
Loop time of 21.8939 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.946 ns/day, 6.082 hours/ns, 45.675 timesteps/s
97.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.772     | 21.772     | 21.772     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019698   | 0.019698   | 0.019698   |   0.0 |  0.09
Output  | 2.47e-05   | 2.47e-05   | 2.47e-05   |   0.0 |  0.00
Modify  | 0.09162    | 0.09162    | 0.09162    |   0.0 |  0.42
Other   |            | 0.01058    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2967.00 ave        2967 max        2967 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116876.0 ave      116876 max      116876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116876
Ave neighs/atom = 58.438000
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 = 333.197397906563, Press = -1.10539514885861
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8403.7102   -8403.7102   -8491.3091   -8491.3091    339.01664    339.01664    23734.223    23734.223    1557.4224    1557.4224 
   21000   -8404.8347   -8404.8347    -8489.585    -8489.585    327.99251    327.99251    23772.562    23772.562   -758.54431   -758.54431 
Loop time of 22.2569 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.882 ns/day, 6.182 hours/ns, 44.930 timesteps/s
96.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.137     | 22.137     | 22.137     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019671   | 0.019671   | 0.019671   |   0.0 |  0.09
Output  | 5.71e-05   | 5.71e-05   | 5.71e-05   |   0.0 |  0.00
Modify  | 0.089263   | 0.089263   | 0.089263   |   0.0 |  0.40
Other   |            | 0.01044    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2967.00 ave        2967 max        2967 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116956.0 ave      116956 max      116956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116956
Ave neighs/atom = 58.478000
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 = 333.152600025255, Press = -2.5527269373935
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8404.8347   -8404.8347    -8489.585    -8489.585    327.99251    327.99251    23772.562    23772.562   -758.54431   -758.54431 
   22000   -8402.6131   -8402.6131   -8490.3726   -8490.3726    339.63816    339.63816    23778.614    23778.614   -1178.3673   -1178.3673 
Loop time of 22.5753 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.827 ns/day, 6.271 hours/ns, 44.296 timesteps/s
94.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.452     | 22.452     | 22.452     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019711   | 0.019711   | 0.019711   |   0.0 |  0.09
Output  | 2.43e-05   | 2.43e-05   | 2.43e-05   |   0.0 |  0.00
Modify  | 0.091791   | 0.091791   | 0.091791   |   0.0 |  0.41
Other   |            | 0.01195    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2972.00 ave        2972 max        2972 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116888.0 ave      116888 max      116888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116888
Ave neighs/atom = 58.444000
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 = 333.076148761282, Press = 2.12456163723231
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8402.6131   -8402.6131   -8490.3726   -8490.3726    339.63816    339.63816    23778.614    23778.614   -1178.3673   -1178.3673 
   23000   -8407.0689   -8407.0689   -8492.7203   -8492.7203    331.47994    331.47994    23720.649    23720.649     2342.758     2342.758 
Loop time of 22.5949 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.824 ns/day, 6.276 hours/ns, 44.258 timesteps/s
94.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.474     | 22.474     | 22.474     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0196     | 0.0196     | 0.0196     |   0.0 |  0.09
Output  | 3.22e-05   | 3.22e-05   | 3.22e-05   |   0.0 |  0.00
Modify  | 0.090763   | 0.090763   | 0.090763   |   0.0 |  0.40
Other   |            | 0.01034    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2953.00 ave        2953 max        2953 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116784.0 ave      116784 max      116784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116784
Ave neighs/atom = 58.392000
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 = 332.958064259977, Press = 0.675475297265946
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8407.0689   -8407.0689   -8492.7203   -8492.7203    331.47994    331.47994    23720.649    23720.649     2342.758     2342.758 
   24000   -8402.5982   -8402.5982   -8488.1003   -8488.1003    330.90195    330.90195     23768.88     23768.88   -282.96096   -282.96096 
Loop time of 22.7477 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.798 ns/day, 6.319 hours/ns, 43.961 timesteps/s
95.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.623     | 22.623     | 22.623     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023959   | 0.023959   | 0.023959   |   0.0 |  0.11
Output  | 2.49e-05   | 2.49e-05   | 2.49e-05   |   0.0 |  0.00
Modify  | 0.090478   | 0.090478   | 0.090478   |   0.0 |  0.40
Other   |            | 0.0106     |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2969.00 ave        2969 max        2969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116848.0 ave      116848 max      116848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116848
Ave neighs/atom = 58.424000
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 = 332.913910233086, Press = -5.00732848928544
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8402.5982   -8402.5982   -8488.1003   -8488.1003    330.90195    330.90195     23768.88     23768.88   -282.96096   -282.96096 
   25000   -8404.4368   -8404.4368   -8489.2644   -8489.2644    328.29126    328.29126    23796.467    23796.467   -2362.3155   -2362.3155 
Loop time of 21.9847 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.930 ns/day, 6.107 hours/ns, 45.486 timesteps/s
96.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.865     | 21.865     | 21.865     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01961    | 0.01961    | 0.01961    |   0.0 |  0.09
Output  | 3.25e-05   | 3.25e-05   | 3.25e-05   |   0.0 |  0.00
Modify  | 0.089821   | 0.089821   | 0.089821   |   0.0 |  0.41
Other   |            | 0.01043    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2958.00 ave        2958 max        2958 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116812.0 ave      116812 max      116812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116812
Ave neighs/atom = 58.406000
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 = 332.911363456709, Press = 1.25202303607374
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8404.4368   -8404.4368   -8489.2644   -8489.2644    328.29126    328.29126    23796.467    23796.467   -2362.3155   -2362.3155 
   26000   -8398.4938   -8398.4938   -8488.1106   -8488.1106      346.826      346.826    23754.471    23754.471    924.59415    924.59415 
Loop time of 22.3427 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.867 ns/day, 6.206 hours/ns, 44.757 timesteps/s
95.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.222     | 22.222     | 22.222     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019691   | 0.019691   | 0.019691   |   0.0 |  0.09
Output  | 2.69e-05   | 2.69e-05   | 2.69e-05   |   0.0 |  0.00
Modify  | 0.090195   | 0.090195   | 0.090195   |   0.0 |  0.40
Other   |            | 0.01057    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2956.00 ave        2956 max        2956 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116798.0 ave      116798 max      116798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116798
Ave neighs/atom = 58.399000
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 = 333.04817186893, Press = 2.27648869250478
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8398.4938   -8398.4938   -8488.1106   -8488.1106      346.826      346.826    23754.471    23754.471    924.59415    924.59415 
   27000    -8405.592    -8405.592    -8490.448    -8490.448    328.40149    328.40149    23737.628    23737.628    1459.1314    1459.1314 
Loop time of 22.3891 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.859 ns/day, 6.219 hours/ns, 44.665 timesteps/s
95.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.248     | 22.248     | 22.248     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020011   | 0.020011   | 0.020011   |   0.0 |  0.09
Output  | 3.09e-05   | 3.09e-05   | 3.09e-05   |   0.0 |  0.00
Modify  | 0.11009    | 0.11009    | 0.11009    |   0.0 |  0.49
Other   |            | 0.01047    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2970.00 ave        2970 max        2970 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116898.0 ave      116898 max      116898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116898
Ave neighs/atom = 58.449000
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 = 333.123589011592, Press = -1.49028835441863
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000    -8405.592    -8405.592    -8490.448    -8490.448    328.40149    328.40149    23737.628    23737.628    1459.1314    1459.1314 
   28000   -8402.5913   -8402.5913   -8487.7091   -8487.7091    329.41471    329.41471    23765.164    23765.164   -10.657553   -10.657553 
Loop time of 22.5348 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.834 ns/day, 6.260 hours/ns, 44.376 timesteps/s
93.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.403     | 22.403     | 22.403     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01961    | 0.01961    | 0.01961    |   0.0 |  0.09
Output  | 2.54e-05   | 2.54e-05   | 2.54e-05   |   0.0 |  0.00
Modify  | 0.10137    | 0.10137    | 0.10137    |   0.0 |  0.45
Other   |            | 0.0105     |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2966.00 ave        2966 max        2966 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116956.0 ave      116956 max      116956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116956
Ave neighs/atom = 58.478000
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 = 333.097850306634, Press = -0.827923890815721
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -8402.5913   -8402.5913   -8487.7091   -8487.7091    329.41471    329.41471    23765.164    23765.164   -10.657553   -10.657553 
   29000   -8405.0892   -8405.0892   -8489.5273   -8489.5273    326.78417    326.78417    23753.893    23753.893    549.50042    549.50042 
Loop time of 21.1973 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.076 ns/day, 5.888 hours/ns, 47.176 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.077     | 21.077     | 21.077     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019492   | 0.019492   | 0.019492   |   0.0 |  0.09
Output  | 3.13e-05   | 3.13e-05   | 3.13e-05   |   0.0 |  0.00
Modify  | 0.090148   | 0.090148   | 0.090148   |   0.0 |  0.43
Other   |            | 0.01067    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2963.00 ave        2963 max        2963 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116934.0 ave      116934 max      116934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116934
Ave neighs/atom = 58.467000
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 = 333.060617625039, Press = -0.84632150948311
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -8405.0892   -8405.0892   -8489.5273   -8489.5273    326.78417    326.78417    23753.893    23753.893    549.50042    549.50042 
   30000   -8403.6284   -8403.6284   -8490.9687   -8490.9687    338.01602    338.01602     23769.82     23769.82   -824.11388   -824.11388 
Loop time of 21.131 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.089 ns/day, 5.870 hours/ns, 47.324 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.011     | 21.011     | 21.011     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019672   | 0.019672   | 0.019672   |   0.0 |  0.09
Output  | 3.2e-05    | 3.2e-05    | 3.2e-05    |   0.0 |  0.00
Modify  | 0.089515   | 0.089515   | 0.089515   |   0.0 |  0.42
Other   |            | 0.01034    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2967.00 ave        2967 max        2967 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116804.0 ave      116804 max      116804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116804
Ave neighs/atom = 58.402000
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 = 333.022636930039, Press = -0.821745990924922
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -8403.6284   -8403.6284   -8490.9687   -8490.9687    338.01602    338.01602     23769.82     23769.82   -824.11388   -824.11388 
   31000   -8401.3793   -8401.3793   -8486.7776   -8486.7776    330.50056    330.50056    23781.091    23781.091   -855.73499   -855.73499 
Loop time of 21.0695 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.101 ns/day, 5.853 hours/ns, 47.462 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.95      | 20.95      | 20.95      |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019417   | 0.019417   | 0.019417   |   0.0 |  0.09
Output  | 3.14e-05   | 3.14e-05   | 3.14e-05   |   0.0 |  0.00
Modify  | 0.089353   | 0.089353   | 0.089353   |   0.0 |  0.42
Other   |            | 0.0103     |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2955.00 ave        2955 max        2955 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116876.0 ave      116876 max      116876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116876
Ave neighs/atom = 58.438000
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 = 333.014603291372, Press = 0.459028725757695
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -8401.3793   -8401.3793   -8486.7776   -8486.7776    330.50056    330.50056    23781.091    23781.091   -855.73499   -855.73499 
   32000   -8404.9144   -8404.9144   -8492.1166   -8492.1166    337.48148    337.48148     23734.08     23734.08     1555.094     1555.094 
Loop time of 21.2259 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.070 ns/day, 5.896 hours/ns, 47.112 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.105     | 21.105     | 21.105     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019588   | 0.019588   | 0.019588   |   0.0 |  0.09
Output  | 3.22e-05   | 3.22e-05   | 3.22e-05   |   0.0 |  0.00
Modify  | 0.090486   | 0.090486   | 0.090486   |   0.0 |  0.43
Other   |            | 0.01045    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2969.00 ave        2969 max        2969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116824.0 ave      116824 max      116824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116824
Ave neighs/atom = 58.412000
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 = 333.013828993808, Press = 1.02684183155544
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -8404.9144   -8404.9144   -8492.1166   -8492.1166    337.48148    337.48148     23734.08     23734.08     1555.094     1555.094 
   33000   -8399.6436   -8399.6436   -8487.2864   -8487.2864    339.18677    339.18677    23741.359    23741.359    1904.1364    1904.1364 
Loop time of 21.4516 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.028 ns/day, 5.959 hours/ns, 46.617 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.331     | 21.331     | 21.331     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019709   | 0.019709   | 0.019709   |   0.0 |  0.09
Output  | 3.26e-05   | 3.26e-05   | 3.26e-05   |   0.0 |  0.00
Modify  | 0.090528   | 0.090528   | 0.090528   |   0.0 |  0.42
Other   |            | 0.0106     |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2978.00 ave        2978 max        2978 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116862.0 ave      116862 max      116862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116862
Ave neighs/atom = 58.431000
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 = 333.060181963502, Press = -2.18578566270732
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -8399.6436   -8399.6436   -8487.2864   -8487.2864    339.18677    339.18677    23741.359    23741.359    1904.1364    1904.1364 
   34000   -8405.8048   -8405.8048   -8490.5556   -8490.5556     327.9945     327.9945    23794.639    23794.639   -2551.5616   -2551.5616 
Loop time of 20.9779 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.119 ns/day, 5.827 hours/ns, 47.669 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.858     | 20.858     | 20.858     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0195     | 0.0195     | 0.0195     |   0.0 |  0.09
Output  | 3.12e-05   | 3.12e-05   | 3.12e-05   |   0.0 |  0.00
Modify  | 0.089083   | 0.089083   | 0.089083   |   0.0 |  0.42
Other   |            | 0.01094    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2978.00 ave        2978 max        2978 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116974.0 ave      116974 max      116974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116974
Ave neighs/atom = 58.487000
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 = 333.152154776258, Press = -2.89810692731073
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -8405.8048   -8405.8048   -8490.5556   -8490.5556     327.9945     327.9945    23794.639    23794.639   -2551.5616   -2551.5616 
   35000   -8402.9706   -8402.9706   -8489.5608   -8489.5608    335.11285    335.11285    23792.099    23792.099   -2162.8172   -2162.8172 
Loop time of 21.0839 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.098 ns/day, 5.857 hours/ns, 47.430 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.964     | 20.964     | 20.964     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019272   | 0.019272   | 0.019272   |   0.0 |  0.09
Output  | 2.48e-05   | 2.48e-05   | 2.48e-05   |   0.0 |  0.00
Modify  | 0.089971   | 0.089971   | 0.089971   |   0.0 |  0.43
Other   |            | 0.01064    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2960.00 ave        2960 max        2960 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116800.0 ave      116800 max      116800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116800
Ave neighs/atom = 58.400000
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 = 333.134501083114, Press = 2.45780931005377
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -8402.9706   -8402.9706   -8489.5608   -8489.5608    335.11285    335.11285    23792.099    23792.099   -2162.8172   -2162.8172 
   36000   -8408.0784   -8408.0784    -8492.737    -8492.737    327.63756    327.63756    23722.894    23722.894    2148.0608    2148.0608 
Loop time of 21.1157 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.092 ns/day, 5.865 hours/ns, 47.358 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.996     | 20.996     | 20.996     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019468   | 0.019468   | 0.019468   |   0.0 |  0.09
Output  | 3.17e-05   | 3.17e-05   | 3.17e-05   |   0.0 |  0.00
Modify  | 0.089352   | 0.089352   | 0.089352   |   0.0 |  0.42
Other   |            | 0.01045    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2972.00 ave        2972 max        2972 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116858.0 ave      116858 max      116858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116858
Ave neighs/atom = 58.429000
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 = 333.027732961796, Press = 0.243881080774256
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -8408.0784   -8408.0784    -8492.737    -8492.737    327.63756    327.63756    23722.894    23722.894    2148.0608    2148.0608 
   37000   -8405.4734   -8405.4734   -8488.7176   -8488.7176    322.16342    322.16342    23758.801    23758.801    211.97718    211.97718 
Loop time of 21.1469 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.086 ns/day, 5.874 hours/ns, 47.288 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.028     | 21.028     | 21.028     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019472   | 0.019472   | 0.019472   |   0.0 |  0.09
Output  | 2.83e-05   | 2.83e-05   | 2.83e-05   |   0.0 |  0.00
Modify  | 0.089525   | 0.089525   | 0.089525   |   0.0 |  0.42
Other   |            | 0.01034    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2959.00 ave        2959 max        2959 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116862.0 ave      116862 max      116862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116862
Ave neighs/atom = 58.431000
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 = 333.01785907604, Press = -1.29803110814841
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -8405.4734   -8405.4734   -8488.7176   -8488.7176    322.16342    322.16342    23758.801    23758.801    211.97718    211.97718 
   38000   -8395.9129   -8395.9129   -8483.6556   -8483.6556    339.57333    339.57333    23792.062    23792.062   -1130.6047   -1130.6047 
Loop time of 21.3148 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.054 ns/day, 5.921 hours/ns, 46.916 timesteps/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.194     | 21.194     | 21.194     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019874   | 0.019874   | 0.019874   |   0.0 |  0.09
Output  | 3.24e-05   | 3.24e-05   | 3.24e-05   |   0.0 |  0.00
Modify  | 0.090396   | 0.090396   | 0.090396   |   0.0 |  0.42
Other   |            | 0.01064    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2964.00 ave        2964 max        2964 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116928.0 ave      116928 max      116928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116928
Ave neighs/atom = 58.464000
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
23760.5994146088

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0