# 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_LeeLeeKim_2006_FeN__MO_432861766738_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 22.1532 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.900 ns/day, 6.154 hours/ns, 45.140 timesteps/s
93.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.016     | 22.016     | 22.016     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020011   | 0.020011   | 0.020011   |   0.0 |  0.09
Output  | 4.54e-05   | 4.54e-05   | 4.54e-05   |   0.0 |  0.00
Modify  | 0.10643    | 0.10643    | 0.10643    |   0.0 |  0.48
Other   |            | 0.01051    |            |       |  0.05

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 25.3628 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.407 ns/day, 7.045 hours/ns, 39.428 timesteps/s
86.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.17      | 25.17      | 25.17      |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060078   | 0.060078   | 0.060078   |   0.0 |  0.24
Output  | 3.84e-05   | 3.84e-05   | 3.84e-05   |   0.0 |  0.00
Modify  | 0.091103   | 0.091103   | 0.091103   |   0.0 |  0.36
Other   |            | 0.04134    |            |       |  0.16

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 23.841 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.624 ns/day, 6.622 hours/ns, 41.945 timesteps/s
91.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.684     | 23.684     | 23.684     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019888   | 0.019888   | 0.019888   |   0.0 |  0.08
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.12603    | 0.12603    | 0.12603    |   0.0 |  0.53
Other   |            | 0.01056    |            |       |  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 24.2504 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.563 ns/day, 6.736 hours/ns, 41.236 timesteps/s
90.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.134     | 24.134     | 24.134     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020318   | 0.020318   | 0.020318   |   0.0 |  0.08
Output  | 4.41e-05   | 4.41e-05   | 4.41e-05   |   0.0 |  0.00
Modify  | 0.085149   | 0.085149   | 0.085149   |   0.0 |  0.35
Other   |            | 0.0104     |            |       |  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 26.0759 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.313 ns/day, 7.243 hours/ns, 38.350 timesteps/s
84.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.957     | 25.957     | 25.957     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02011    | 0.02011    | 0.02011    |   0.0 |  0.08
Output  | 3.18e-05   | 3.18e-05   | 3.18e-05   |   0.0 |  0.00
Modify  | 0.088137   | 0.088137   | 0.088137   |   0.0 |  0.34
Other   |            | 0.01057    |            |       |  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 26.8343 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.220 ns/day, 7.454 hours/ns, 37.266 timesteps/s
81.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.684     | 26.684     | 26.684     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019987   | 0.019987   | 0.019987   |   0.0 |  0.07
Output  | 3.1e-05    | 3.1e-05    | 3.1e-05    |   0.0 |  0.00
Modify  | 0.12022    | 0.12022    | 0.12022    |   0.0 |  0.45
Other   |            | 0.01053    |            |       |  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 25.3075 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.414 ns/day, 7.030 hours/ns, 39.514 timesteps/s
86.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.165     | 25.165     | 25.165     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020043   | 0.020043   | 0.020043   |   0.0 |  0.08
Output  | 2.93e-05   | 2.93e-05   | 2.93e-05   |   0.0 |  0.00
Modify  | 0.11169    | 0.11169    | 0.11169    |   0.0 |  0.44
Other   |            | 0.01053    |            |       |  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 23.9924 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.601 ns/day, 6.665 hours/ns, 41.680 timesteps/s
90.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.851     | 23.851     | 23.851     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040056   | 0.040056   | 0.040056   |   0.0 |  0.17
Output  | 3.28e-05   | 3.28e-05   | 3.28e-05   |   0.0 |  0.00
Modify  | 0.09099    | 0.09099    | 0.09099    |   0.0 |  0.38
Other   |            | 0.01066    |            |       |  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 25.8382 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.344 ns/day, 7.177 hours/ns, 38.702 timesteps/s
84.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.719     | 25.719     | 25.719     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019568   | 0.019568   | 0.019568   |   0.0 |  0.08
Output  | 3e-05      | 3e-05      | 3e-05      |   0.0 |  0.00
Modify  | 0.089631   | 0.089631   | 0.089631   |   0.0 |  0.35
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:        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 24.4562 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.533 ns/day, 6.793 hours/ns, 40.889 timesteps/s
89.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.316     | 24.316     | 24.316     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019746   | 0.019746   | 0.019746   |   0.0 |  0.08
Output  | 3.22e-05   | 3.22e-05   | 3.22e-05   |   0.0 |  0.00
Modify  | 0.10961    | 0.10961    | 0.10961    |   0.0 |  0.45
Other   |            | 0.01057    |            |       |  0.04

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 25.202 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.428 ns/day, 7.001 hours/ns, 39.679 timesteps/s
86.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.042     | 25.042     | 25.042     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019762   | 0.019762   | 0.019762   |   0.0 |  0.08
Output  | 3.89e-05   | 3.89e-05   | 3.89e-05   |   0.0 |  0.00
Modify  | 0.12958    | 0.12958    | 0.12958    |   0.0 |  0.51
Other   |            | 0.01056    |            |       |  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 22.6636 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.812 ns/day, 6.295 hours/ns, 44.124 timesteps/s
95.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.543     | 22.543     | 22.543     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019789   | 0.019789   | 0.019789   |   0.0 |  0.09
Output  | 3.31e-05   | 3.31e-05   | 3.31e-05   |   0.0 |  0.00
Modify  | 0.089941   | 0.089941   | 0.089941   |   0.0 |  0.40
Other   |            | 0.01048    |            |       |  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 24.1167 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.583 ns/day, 6.699 hours/ns, 41.465 timesteps/s
90.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.988     | 23.988     | 23.988     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019855   | 0.019855   | 0.019855   |   0.0 |  0.08
Output  | 3.35e-05   | 3.35e-05   | 3.35e-05   |   0.0 |  0.00
Modify  | 0.098642   | 0.098642   | 0.098642   |   0.0 |  0.41
Other   |            | 0.01063    |            |       |  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 23.5191 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.674 ns/day, 6.533 hours/ns, 42.519 timesteps/s
93.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.398     | 23.398     | 23.398     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019726   | 0.019726   | 0.019726   |   0.0 |  0.08
Output  | 2.77e-05   | 2.77e-05   | 2.77e-05   |   0.0 |  0.00
Modify  | 0.090478   | 0.090478   | 0.090478   |   0.0 |  0.38
Other   |            | 0.01061    |            |       |  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:      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 23.3552 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.699 ns/day, 6.488 hours/ns, 42.817 timesteps/s
93.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.233     | 23.233     | 23.233     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019932   | 0.019932   | 0.019932   |   0.0 |  0.09
Output  | 3.13e-05   | 3.13e-05   | 3.13e-05   |   0.0 |  0.00
Modify  | 0.092104   | 0.092104   | 0.092104   |   0.0 |  0.39
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:        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 23.1105 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.739 ns/day, 6.420 hours/ns, 43.270 timesteps/s
93.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.976     | 22.976     | 22.976     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019638   | 0.019638   | 0.019638   |   0.0 |  0.08
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.10385    | 0.10385    | 0.10385    |   0.0 |  0.45
Other   |            | 0.01053    |            |       |  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:      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 23.4352 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.687 ns/day, 6.510 hours/ns, 42.671 timesteps/s
93.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.306     | 23.306     | 23.306     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020009   | 0.020009   | 0.020009   |   0.0 |  0.09
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.099137   | 0.099137   | 0.099137   |   0.0 |  0.42
Other   |            | 0.0105     |            |       |  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 23.0993 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.740 ns/day, 6.416 hours/ns, 43.291 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    | 22.938     | 22.938     | 22.938     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020096   | 0.020096   | 0.020096   |   0.0 |  0.09
Output  | 2.48e-05   | 2.48e-05   | 2.48e-05   |   0.0 |  0.00
Modify  | 0.11017    | 0.11017    | 0.11017    |   0.0 |  0.48
Other   |            | 0.03055    |            |       |  0.13

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 23.5574 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.668 ns/day, 6.544 hours/ns, 42.449 timesteps/s
92.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.416     | 23.416     | 23.416     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020347   | 0.020347   | 0.020347   |   0.0 |  0.09
Output  | 3.22e-05   | 3.22e-05   | 3.22e-05   |   0.0 |  0.00
Modify  | 0.11018    | 0.11018    | 0.11018    |   0.0 |  0.47
Other   |            | 0.0105     |            |       |  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 22.2768 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.878 ns/day, 6.188 hours/ns, 44.890 timesteps/s
97.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.155     | 22.155     | 22.155     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019887   | 0.019887   | 0.019887   |   0.0 |  0.09
Output  | 3.16e-05   | 3.16e-05   | 3.16e-05   |   0.0 |  0.00
Modify  | 0.090942   | 0.090942   | 0.090942   |   0.0 |  0.41
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:        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 22.0072 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.926 ns/day, 6.113 hours/ns, 45.440 timesteps/s
99.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.887     | 21.887     | 21.887     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019744   | 0.019744   | 0.019744   |   0.0 |  0.09
Output  | 6.35e-05   | 6.35e-05   | 6.35e-05   |   0.0 |  0.00
Modify  | 0.090224   | 0.090224   | 0.090224   |   0.0 |  0.41
Other   |            | 0.01048    |            |       |  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 22.1405 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.902 ns/day, 6.150 hours/ns, 45.166 timesteps/s
97.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.021     | 22.021     | 22.021     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019682   | 0.019682   | 0.019682   |   0.0 |  0.09
Output  | 3.19e-05   | 3.19e-05   | 3.19e-05   |   0.0 |  0.00
Modify  | 0.089698   | 0.089698   | 0.089698   |   0.0 |  0.41
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:      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 22.1949 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.893 ns/day, 6.165 hours/ns, 45.055 timesteps/s
97.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.075     | 22.075     | 22.075     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019567   | 0.019567   | 0.019567   |   0.0 |  0.09
Output  | 2.99e-05   | 2.99e-05   | 2.99e-05   |   0.0 |  0.00
Modify  | 0.089991   | 0.089991   | 0.089991   |   0.0 |  0.41
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:        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 22.2016 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.892 ns/day, 6.167 hours/ns, 45.042 timesteps/s
96.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.075     | 22.075     | 22.075     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019836   | 0.019836   | 0.019836   |   0.0 |  0.09
Output  | 3.46e-05   | 3.46e-05   | 3.46e-05   |   0.0 |  0.00
Modify  | 0.089923   | 0.089923   | 0.089923   |   0.0 |  0.41
Other   |            | 0.01706    |            |       |  0.08

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 22.0219 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.923 ns/day, 6.117 hours/ns, 45.409 timesteps/s
98.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.899     | 21.899     | 21.899     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022762   | 0.022762   | 0.022762   |   0.0 |  0.10
Output  | 2.39e-05   | 2.39e-05   | 2.39e-05   |   0.0 |  0.00
Modify  | 0.089956   | 0.089956   | 0.089956   |   0.0 |  0.41
Other   |            | 0.01039    |            |       |  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 22.0704 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.915 ns/day, 6.131 hours/ns, 45.310 timesteps/s
98.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.951     | 21.951     | 21.951     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019646   | 0.019646   | 0.019646   |   0.0 |  0.09
Output  | 2.55e-05   | 2.55e-05   | 2.55e-05   |   0.0 |  0.00
Modify  | 0.089644   | 0.089644   | 0.089644   |   0.0 |  0.41
Other   |            | 0.01056    |            |       |  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 22.3683 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.863 ns/day, 6.213 hours/ns, 44.706 timesteps/s
96.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.248     | 22.248     | 22.248     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020255   | 0.020255   | 0.020255   |   0.0 |  0.09
Output  | 3.23e-05   | 3.23e-05   | 3.23e-05   |   0.0 |  0.00
Modify  | 0.089764   | 0.089764   | 0.089764   |   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:        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 22.1062 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.908 ns/day, 6.141 hours/ns, 45.236 timesteps/s
98.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.986     | 21.986     | 21.986     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01986    | 0.01986    | 0.01986    |   0.0 |  0.09
Output  | 3.97e-05   | 3.97e-05   | 3.97e-05   |   0.0 |  0.00
Modify  | 0.090255   | 0.090255   | 0.090255   |   0.0 |  0.41
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:        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 21.2952 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.057 ns/day, 5.915 hours/ns, 46.959 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    | 21.176     | 21.176     | 21.176     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019551   | 0.019551   | 0.019551   |   0.0 |  0.09
Output  | 3.13e-05   | 3.13e-05   | 3.13e-05   |   0.0 |  0.00
Modify  | 0.089053   | 0.089053   | 0.089053   |   0.0 |  0.42
Other   |            | 0.01049    |            |       |  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 21.1207 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.091 ns/day, 5.867 hours/ns, 47.347 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    | 21.003     | 21.003     | 21.003     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019276   | 0.019276   | 0.019276   |   0.0 |  0.09
Output  | 3.29e-05   | 3.29e-05   | 3.29e-05   |   0.0 |  0.00
Modify  | 0.088513   | 0.088513   | 0.088513   |   0.0 |  0.42
Other   |            | 0.01031    |            |       |  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 21.2051 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.074 ns/day, 5.890 hours/ns, 47.158 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    | 21.084     | 21.084     | 21.084     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019387   | 0.019387   | 0.019387   |   0.0 |  0.09
Output  | 3.12e-05   | 3.12e-05   | 3.12e-05   |   0.0 |  0.00
Modify  | 0.091856   | 0.091856   | 0.091856   |   0.0 |  0.43
Other   |            | 0.01032    |            |       |  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 21.0999 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.095 ns/day, 5.861 hours/ns, 47.394 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.981     | 20.981     | 20.981     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019874   | 0.019874   | 0.019874   |   0.0 |  0.09
Output  | 2.73e-05   | 2.73e-05   | 2.73e-05   |   0.0 |  0.00
Modify  | 0.089091   | 0.089091   | 0.089091   |   0.0 |  0.42
Other   |            | 0.01029    |            |       |  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 21.0829 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.098 ns/day, 5.856 hours/ns, 47.432 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.965     | 20.965     | 20.965     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019448   | 0.019448   | 0.019448   |   0.0 |  0.09
Output  | 3.28e-05   | 3.28e-05   | 3.28e-05   |   0.0 |  0.00
Modify  | 0.088407   | 0.088407   | 0.088407   |   0.0 |  0.42
Other   |            | 0.01039    |            |       |  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 21.2724 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.062 ns/day, 5.909 hours/ns, 47.009 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    | 21.153     | 21.153     | 21.153     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019542   | 0.019542   | 0.019542   |   0.0 |  0.09
Output  | 3.26e-05   | 3.26e-05   | 3.26e-05   |   0.0 |  0.00
Modify  | 0.088831   | 0.088831   | 0.088831   |   0.0 |  0.42
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:        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 21.3415 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.048 ns/day, 5.928 hours/ns, 46.857 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    | 21.222     | 21.222     | 21.222     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019443   | 0.019443   | 0.019443   |   0.0 |  0.09
Output  | 4.1e-05    | 4.1e-05    | 4.1e-05    |   0.0 |  0.00
Modify  | 0.089389   | 0.089389   | 0.089389   |   0.0 |  0.42
Other   |            | 0.01033    |            |       |  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 21.2334 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.069 ns/day, 5.898 hours/ns, 47.096 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    | 21.115     | 21.115     | 21.115     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019384   | 0.019384   | 0.019384   |   0.0 |  0.09
Output  | 3.07e-05   | 3.07e-05   | 3.07e-05   |   0.0 |  0.00
Modify  | 0.088643   | 0.088643   | 0.088643   |   0.0 |  0.42
Other   |            | 0.01038    |            |       |  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 21.1724 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.081 ns/day, 5.881 hours/ns, 47.231 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    | 21.053     | 21.053     | 21.053     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019439   | 0.019439   | 0.019439   |   0.0 |  0.09
Output  | 3.18e-05   | 3.18e-05   | 3.18e-05   |   0.0 |  0.00
Modify  | 0.089189   | 0.089189   | 0.089189   |   0.0 |  0.42
Other   |            | 0.01036    |            |       |  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 21.0282 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.109 ns/day, 5.841 hours/ns, 47.555 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    | 20.91      | 20.91      | 20.91      |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019373   | 0.019373   | 0.019373   |   0.0 |  0.09
Output  | 2.89e-05   | 2.89e-05   | 2.89e-05   |   0.0 |  0.00
Modify  | 0.088648   | 0.088648   | 0.088648   |   0.0 |  0.42
Other   |            | 0.01033    |            |       |  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