# 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 5.559938663989308*${_u_distance}
variable latticeconst_converted equal 5.559938663989308*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  5.55993866398931
Lattice spacing in x,y,z = 5.55994 5.55994 5.55994
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (55.5994 55.5994 55.5994)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000960112 secs

variable mass_converted equal 40.078*${_u_mass}
variable mass_converted equal 40.078*1

kim_interactions Ca
#=== BEGIN kim_interactions ==================================
pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ca__MO_159753408472_004
pair_coeff * * Ca 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 40.078

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 171873.927712051    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 171873.927712051/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 171873.927712051/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 171873.927712051/(1*1*${_u_distance})
variable      V0_metal equal 171873.927712051/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 171873.927712051*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 171873.927712051 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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 = 18.8661
  ghost atom cutoff = 18.8661
  binsize = 9.43305, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 18.8661
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7263.1697   -7263.1697   -7425.0405   -7425.0405       313.15       313.15    171873.93    171873.93    1005.9525    1005.9525 
    1000   -7085.1851   -7085.1851   -7249.0467   -7249.0467    317.00129    317.00129    176176.19    176176.19   -388.01621   -388.01621 
Loop time of 203.741 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.424 ns/day, 56.595 hours/ns, 4.908 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 200.91     | 200.91     | 200.91     |   0.0 | 98.61
Neigh   | 1.7707     | 1.7707     | 1.7707     |   0.0 |  0.87
Comm    | 0.35584    | 0.35584    | 0.35584    |   0.0 |  0.17
Output  | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 |   0.0 |  0.00
Modify  | 0.64176    | 0.64176    | 0.64176    |   0.0 |  0.31
Other   |            | 0.06115    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.54724e+06 ave 2.54724e+06 max 2.54724e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2547242
Ave neighs/atom = 636.811
Neighbor list builds = 8
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) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7085.1851   -7085.1851   -7249.0467   -7249.0467    317.00129    317.00129    176176.19    176176.19   -388.01621   -388.01621 
    2000   -7105.8812   -7105.8812   -7262.3595   -7262.3595    302.71787    302.71787    175265.75    175265.75    178.19596    178.19596 
Loop time of 186.694 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.463 ns/day, 51.859 hours/ns, 5.356 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 183.93     | 183.93     | 183.93     |   0.0 | 98.52
Neigh   | 1.9552     | 1.9552     | 1.9552     |   0.0 |  1.05
Comm    | 0.27009    | 0.27009    | 0.27009    |   0.0 |  0.14
Output  | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 |   0.0 |  0.00
Modify  | 0.48655    | 0.48655    | 0.48655    |   0.0 |  0.26
Other   |            | 0.04948    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.55289e+06 ave 2.55289e+06 max 2.55289e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2552894
Ave neighs/atom = 638.223
Neighbor list builds = 8
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) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7105.8812   -7105.8812   -7262.3595   -7262.3595    302.71787    302.71787    175265.75    175265.75    178.19596    178.19596 
    3000   -7087.9151   -7087.9151   -7253.3567   -7253.3567    320.05805    320.05805    175807.95    175807.95   -114.34517   -114.34517 
Loop time of 176.806 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.489 ns/day, 49.113 hours/ns, 5.656 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 174.07     | 174.07     | 174.07     |   0.0 | 98.45
Neigh   | 1.8231     | 1.8231     | 1.8231     |   0.0 |  1.03
Comm    | 0.30286    | 0.30286    | 0.30286    |   0.0 |  0.17
Output  | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 |   0.0 |  0.00
Modify  | 0.53461    | 0.53461    | 0.53461    |   0.0 |  0.30
Other   |            | 0.07789    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.54804e+06 ave 2.54804e+06 max 2.54804e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2548036
Ave neighs/atom = 637.009
Neighbor list builds = 8
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) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7087.9151   -7087.9151   -7253.3567   -7253.3567    320.05805    320.05805    175807.95    175807.95   -114.34517   -114.34517 
    4000   -7100.2034   -7100.2034   -7261.5894   -7261.5894    312.21213    312.21213    175374.66    175374.66    123.59726    123.59726 
Loop time of 173.273 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.499 ns/day, 48.131 hours/ns, 5.771 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 170.85     | 170.85     | 170.85     |   0.0 | 98.60
Neigh   | 1.6157     | 1.6157     | 1.6157     |   0.0 |  0.93
Comm    | 0.30017    | 0.30017    | 0.30017    |   0.0 |  0.17
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.45338    | 0.45338    | 0.45338    |   0.0 |  0.26
Other   |            | 0.05629    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.55087e+06 ave 2.55087e+06 max 2.55087e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2550874
Ave neighs/atom = 637.718
Neighbor list builds = 7
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) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7100.2034   -7100.2034   -7261.5894   -7261.5894    312.21213    312.21213    175374.66    175374.66    123.59726    123.59726 
    5000   -7095.8253   -7095.8253   -7252.6893   -7252.6893     303.4642     303.4642    175760.36    175760.36   -127.03425   -127.03425 
Loop time of 176.39 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.490 ns/day, 48.997 hours/ns, 5.669 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 173.88     | 173.88     | 173.88     |   0.0 | 98.58
Neigh   | 1.7857     | 1.7857     | 1.7857     |   0.0 |  1.01
Comm    | 0.24453    | 0.24453    | 0.24453    |   0.0 |  0.14
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.40479    | 0.40479    | 0.40479    |   0.0 |  0.23
Other   |            | 0.07189    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.54985e+06 ave 2.54985e+06 max 2.54985e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2549854
Ave neighs/atom = 637.463
Neighbor list builds = 8
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 = 312.853504291433, Press = -89.2804567012794
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7095.8253   -7095.8253   -7252.6893   -7252.6893     303.4642     303.4642    175760.36    175760.36   -127.03425   -127.03425 
    6000   -7094.8902   -7094.8902    -7257.261    -7257.261    314.11728    314.11728    175244.08    175244.08    317.73952    317.73952 
Loop time of 188.047 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.459 ns/day, 52.235 hours/ns, 5.318 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 185.68     | 185.68     | 185.68     |   0.0 | 98.74
Neigh   | 1.4967     | 1.4967     | 1.4967     |   0.0 |  0.80
Comm    | 0.29631    | 0.29631    | 0.29631    |   0.0 |  0.16
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.52119    | 0.52119    | 0.52119    |   0.0 |  0.28
Other   |            | 0.05323    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.5478e+06 ave 2.5478e+06 max 2.5478e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2547802
Ave neighs/atom = 636.951
Neighbor list builds = 8
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 = 313.920644775557, Press = -4.1518498042074
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7094.8902   -7094.8902    -7257.261    -7257.261    314.11728    314.11728    175244.08    175244.08    317.73952    317.73952 
    7000   -7094.7684   -7094.7684   -7255.0547   -7255.0547    310.08465    310.08465    176047.06    176047.06   -394.88368   -394.88368 
Loop time of 195.206 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.443 ns/day, 54.224 hours/ns, 5.123 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 192.02     | 192.02     | 192.02     |   0.0 | 98.37
Neigh   | 2.2487     | 2.2487     | 2.2487     |   0.0 |  1.15
Comm    | 0.34645    | 0.34645    | 0.34645    |   0.0 |  0.18
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.48581    | 0.48581    | 0.48581    |   0.0 |  0.25
Other   |            | 0.1024     |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.54366e+06 ave 2.54366e+06 max 2.54366e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2543656
Ave neighs/atom = 635.914
Neighbor list builds = 9
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 = 313.11291278764, Press = -8.01896842687059
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7094.7684   -7094.7684   -7255.0547   -7255.0547    310.08465    310.08465    176047.06    176047.06   -394.88368   -394.88368 
    8000   -7089.2537   -7089.2537   -7255.1746   -7255.1746    320.98524    320.98524    175380.86    175380.86    244.64717    244.64717 
Loop time of 185.211 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.466 ns/day, 51.448 hours/ns, 5.399 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 182.09     | 182.09     | 182.09     |   0.0 | 98.32
Neigh   | 2.1876     | 2.1876     | 2.1876     |   0.0 |  1.18
Comm    | 0.1848     | 0.1848     | 0.1848     |   0.0 |  0.10
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.60592    | 0.60592    | 0.60592    |   0.0 |  0.33
Other   |            | 0.1401     |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.55097e+06 ave 2.55097e+06 max 2.55097e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2550968
Ave neighs/atom = 637.742
Neighbor list builds = 9
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 = 313.742521155921, Press = 0.561773094875968
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7089.2537   -7089.2537   -7255.1746   -7255.1746    320.98524    320.98524    175380.86    175380.86    244.64717    244.64717 
    9000     -7096.26     -7096.26    -7255.695    -7255.695    308.43789    308.43789     175728.4     175728.4   -124.20113   -124.20113 
Loop time of 174.82 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.494 ns/day, 48.561 hours/ns, 5.720 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 172.14     | 172.14     | 172.14     |   0.0 | 98.46
Neigh   | 1.6691     | 1.6691     | 1.6691     |   0.0 |  0.95
Comm    | 0.25322    | 0.25322    | 0.25322    |   0.0 |  0.14
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.64401    | 0.64401    | 0.64401    |   0.0 |  0.37
Other   |            | 0.1185     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.55039e+06 ave 2.55039e+06 max 2.55039e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2550392
Ave neighs/atom = 637.598
Neighbor list builds = 8
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 = 313.514598585342, Press = -3.23450391110527
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000     -7096.26     -7096.26    -7255.695    -7255.695    308.43789    308.43789     175728.4     175728.4   -124.20113   -124.20113 
   10000   -7097.2984   -7097.2984   -7258.1576   -7258.1576    311.19308    311.19308    175490.83    175490.83    62.966585    62.966585 
Loop time of 181.079 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.477 ns/day, 50.300 hours/ns, 5.522 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 178.27     | 178.27     | 178.27     |   0.0 | 98.45
Neigh   | 1.821      | 1.821      | 1.821      |   0.0 |  1.01
Comm    | 0.28875    | 0.28875    | 0.28875    |   0.0 |  0.16
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.64937    | 0.64937    | 0.64937    |   0.0 |  0.36
Other   |            | 0.05007    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.5508e+06 ave 2.5508e+06 max 2.5508e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2550798
Ave neighs/atom = 637.699
Neighbor list builds = 8
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 = 313.516996008285, Press = -0.732499993665188
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7097.2984   -7097.2984   -7258.1576   -7258.1576    311.19308    311.19308    175490.83    175490.83    62.966585    62.966585 
   11000   -7096.3124   -7096.3124   -7257.0502   -7257.0502    310.95815    310.95815    175657.21    175657.21   -65.647461   -65.647461 
Loop time of 190.024 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.455 ns/day, 52.784 hours/ns, 5.263 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 187.04     | 187.04     | 187.04     |   0.0 | 98.43
Neigh   | 1.9526     | 1.9526     | 1.9526     |   0.0 |  1.03
Comm    | 0.35256    | 0.35256    | 0.35256    |   0.0 |  0.19
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.62782    | 0.62782    | 0.62782    |   0.0 |  0.33
Other   |            | 0.05095    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.54791e+06 ave 2.54791e+06 max 2.54791e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2547910
Ave neighs/atom = 636.977
Neighbor list builds = 8
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 = 313.162949169831, Press = -2.51106351324093
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7096.3124   -7096.3124   -7257.0502   -7257.0502    310.95815    310.95815    175657.21    175657.21   -65.647461   -65.647461 
   12000   -7096.0918   -7096.0918   -7257.1607   -7257.1607    311.59881    311.59881    175519.65    175519.65    57.803852    57.803852 
Loop time of 187.15 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.462 ns/day, 51.986 hours/ns, 5.343 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 184.29     | 184.29     | 184.29     |   0.0 | 98.47
Neigh   | 1.915      | 1.915      | 1.915      |   0.0 |  1.02
Comm    | 0.36107    | 0.36107    | 0.36107    |   0.0 |  0.19
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.52013    | 0.52013    | 0.52013    |   0.0 |  0.28
Other   |            | 0.0631     |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.55499e+06 ave 2.55499e+06 max 2.55499e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2554992
Ave neighs/atom = 638.748
Neighbor list builds = 8
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 = 313.027207923008, Press = 1.49398816594265
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7096.0918   -7096.0918   -7257.1607   -7257.1607    311.59881    311.59881    175519.65    175519.65    57.803852    57.803852 
   13000   -7093.6719   -7093.6719   -7255.8591   -7255.8591    313.76204    313.76204    175625.56    175625.56   -18.882662   -18.882662 
Loop time of 166.693 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.518 ns/day, 46.304 hours/ns, 5.999 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 164.26     | 164.26     | 164.26     |   0.0 | 98.54
Neigh   | 1.7488     | 1.7488     | 1.7488     |   0.0 |  1.05
Comm    | 0.18503    | 0.18503    | 0.18503    |   0.0 |  0.11
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.44155    | 0.44155    | 0.44155    |   0.0 |  0.26
Other   |            | 0.06154    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.54617e+06 ave 2.54617e+06 max 2.54617e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2546168
Ave neighs/atom = 636.542
Neighbor list builds = 9
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 = 312.971873448303, Press = -3.27166144608605
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7093.6719   -7093.6719   -7255.8591   -7255.8591    313.76204    313.76204    175625.56    175625.56   -18.882662   -18.882662 
   14000   -7097.8783   -7097.8783   -7257.2201   -7257.2201    308.25748    308.25748    175618.04    175618.04   -43.879663   -43.879663 
Loop time of 172.181 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.502 ns/day, 47.828 hours/ns, 5.808 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 169.16     | 169.16     | 169.16     |   0.0 | 98.25
Neigh   | 2.2749     | 2.2749     | 2.2749     |   0.0 |  1.32
Comm    | 0.21448    | 0.21448    | 0.21448    |   0.0 |  0.12
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.48602    | 0.48602    | 0.48602    |   0.0 |  0.28
Other   |            | 0.0444     |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.55385e+06 ave 2.55385e+06 max 2.55385e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2553848
Ave neighs/atom = 638.462
Neighbor list builds = 8
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 = 312.845103097465, Press = 0.4532097545962
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7097.8783   -7097.8783   -7257.2201   -7257.2201    308.25748    308.25748    175618.04    175618.04   -43.879663   -43.879663 
   15000   -7096.6587   -7096.6587   -7257.2828   -7257.2828    310.73827    310.73827    175507.23    175507.23    64.296992    64.296992 
Loop time of 156.522 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.552 ns/day, 43.478 hours/ns, 6.389 timesteps/s
57.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 154        | 154        | 154        |   0.0 | 98.39
Neigh   | 1.75       | 1.75       | 1.75       |   0.0 |  1.12
Comm    | 0.25684    | 0.25684    | 0.25684    |   0.0 |  0.16
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.46718    | 0.46718    | 0.46718    |   0.0 |  0.30
Other   |            | 0.04514    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.55084e+06 ave 2.55084e+06 max 2.55084e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2550836
Ave neighs/atom = 637.709
Neighbor list builds = 9
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 = 312.664298036493, Press = -1.43774227795611
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -7096.6587   -7096.6587   -7257.2828   -7257.2828    310.73827    310.73827    175507.23    175507.23    64.296992    64.296992 
   16000   -7093.4843   -7093.4843   -7256.2722   -7256.2722    314.92417    314.92417    175695.11    175695.11   -81.501735   -81.501735 
Loop time of 165.317 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.523 ns/day, 45.921 hours/ns, 6.049 timesteps/s
53.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 162.64     | 162.64     | 162.64     |   0.0 | 98.38
Neigh   | 1.876      | 1.876      | 1.876      |   0.0 |  1.13
Comm    | 0.28329    | 0.28329    | 0.28329    |   0.0 |  0.17
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.46434    | 0.46434    | 0.46434    |   0.0 |  0.28
Other   |            | 0.04874    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.54929e+06 ave 2.54929e+06 max 2.54929e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2549286
Ave neighs/atom = 637.322
Neighbor list builds = 8
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 = 312.816510573353, Press = -0.0609053642050885
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -7093.4843   -7093.4843   -7256.2722   -7256.2722    314.92417    314.92417    175695.11    175695.11   -81.501735   -81.501735 
   17000   -7096.2773   -7096.2773   -7256.0547   -7256.0547     309.1001     309.1001       175264       175264    296.64958    296.64958 
Loop time of 162.85 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.531 ns/day, 45.236 hours/ns, 6.141 timesteps/s
53.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 160.24     | 160.24     | 160.24     |   0.0 | 98.40
Neigh   | 1.7565     | 1.7565     | 1.7565     |   0.0 |  1.08
Comm    | 0.22883    | 0.22883    | 0.22883    |   0.0 |  0.14
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.57551    | 0.57551    | 0.57551    |   0.0 |  0.35
Other   |            | 0.04727    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.55394e+06 ave 2.55394e+06 max 2.55394e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2553940
Ave neighs/atom = 638.485
Neighbor list builds = 9
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 = 312.851133424944, Press = -1.42114500651526
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -7096.2773   -7096.2773   -7256.0547   -7256.0547     309.1001     309.1001       175264       175264    296.64958    296.64958 
   18000   -7098.7902   -7098.7902   -7260.2881   -7260.2881    312.42878    312.42878    176074.16    176074.16   -495.99283   -495.99283 
Loop time of 159.78 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.541 ns/day, 44.383 hours/ns, 6.259 timesteps/s
55.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 157.17     | 157.17     | 157.17     |   0.0 | 98.37
Neigh   | 1.8222     | 1.8222     | 1.8222     |   0.0 |  1.14
Comm    | 0.27827    | 0.27827    | 0.27827    |   0.0 |  0.17
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.47362    | 0.47362    | 0.47362    |   0.0 |  0.30
Other   |            | 0.03307    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.55647e+06 ave 2.55647e+06 max 2.55647e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2556466
Ave neighs/atom = 639.116
Neighbor list builds = 8
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 = 312.89072491697, Press = 0.570635107527207
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -7098.7902   -7098.7902   -7260.2881   -7260.2881    312.42878    312.42878    176074.16    176074.16   -495.99283   -495.99283 
   19000   -7097.3337   -7097.3337   -7257.9414   -7257.9414    310.70646    310.70646    175296.41    175296.41    237.99851    237.99851 
Loop time of 143.501 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.602 ns/day, 39.862 hours/ns, 6.969 timesteps/s
61.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 141.18     | 141.18     | 141.18     |   0.0 | 98.38
Neigh   | 1.6918     | 1.6918     | 1.6918     |   0.0 |  1.18
Comm    | 0.16307    | 0.16307    | 0.16307    |   0.0 |  0.11
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.42843    | 0.42843    | 0.42843    |   0.0 |  0.30
Other   |            | 0.04142    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.55216e+06 ave 2.55216e+06 max 2.55216e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2552164
Ave neighs/atom = 638.041
Neighbor list builds = 9
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 = 312.913914390641, Press = -0.829532837284825
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -7097.3337   -7097.3337   -7257.9414   -7257.9414    310.70646    310.70646    175296.41    175296.41    237.99851    237.99851 
   20000   -7093.0469   -7093.0469   -7256.3637   -7256.3637    315.94743    315.94743     175811.3     175811.3   -185.58106   -185.58106 
Loop time of 127.871 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.676 ns/day, 35.520 hours/ns, 7.820 timesteps/s
68.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 126.2      | 126.2      | 126.2      |   0.0 | 98.69
Neigh   | 1.0855     | 1.0855     | 1.0855     |   0.0 |  0.85
Comm    | 0.23162    | 0.23162    | 0.23162    |   0.0 |  0.18
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.32343    | 0.32343    | 0.32343    |   0.0 |  0.25
Other   |            | 0.03172    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.54817e+06 ave 2.54817e+06 max 2.54817e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2548168
Ave neighs/atom = 637.042
Neighbor list builds = 8
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 = 312.929941845077, Press = -0.384613658329369
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -7093.0469   -7093.0469   -7256.3637   -7256.3637    315.94743    315.94743     175811.3     175811.3   -185.58106   -185.58106 
   21000   -7098.6503   -7098.6503   -7258.8646   -7258.8646    309.94545    309.94545    175348.45    175348.45     180.4146     180.4146 
Loop time of 110.644 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.781 ns/day, 30.734 hours/ns, 9.038 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    | 109.02     | 109.02     | 109.02     |   0.0 | 98.53
Neigh   | 1.1273     | 1.1273     | 1.1273     |   0.0 |  1.02
Comm    | 0.13884    | 0.13884    | 0.13884    |   0.0 |  0.13
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.32336    | 0.32336    | 0.32336    |   0.0 |  0.29
Other   |            | 0.03207    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.55324e+06 ave 2.55324e+06 max 2.55324e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2553240
Ave neighs/atom = 638.31
Neighbor list builds = 8
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 = 312.86149981317, Press = -0.318692522009302
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -7098.6503   -7098.6503   -7258.8646   -7258.8646    309.94545    309.94545    175348.45    175348.45     180.4146     180.4146 
   22000   -7092.3311   -7092.3311   -7255.7655   -7255.7655    316.17497    316.17497     175902.8     175902.8    -264.5176    -264.5176 
Loop time of 108.615 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.795 ns/day, 30.171 hours/ns, 9.207 timesteps/s
78.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.13     | 107.13     | 107.13     |   0.0 | 98.63
Neigh   | 1.0345     | 1.0345     | 1.0345     |   0.0 |  0.95
Comm    | 0.16181    | 0.16181    | 0.16181    |   0.0 |  0.15
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.26056    | 0.26056    | 0.26056    |   0.0 |  0.24
Other   |            | 0.03071    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.54717e+06 ave 2.54717e+06 max 2.54717e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2547172
Ave neighs/atom = 636.793
Neighbor list builds = 8
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 = 312.948756327149, Press = -0.516542345278877
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -7092.3311   -7092.3311   -7255.7655   -7255.7655    316.17497    316.17497     175902.8     175902.8    -264.5176    -264.5176 
   23000   -7097.1287   -7097.1287   -7259.0692   -7259.0692    313.28493    313.28493    175103.44    175103.44    411.98925    411.98925 
Loop time of 117.915 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.733 ns/day, 32.754 hours/ns, 8.481 timesteps/s
70.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.08     | 116.08     | 116.08     |   0.0 | 98.45
Neigh   | 1.2979     | 1.2979     | 1.2979     |   0.0 |  1.10
Comm    | 0.18733    | 0.18733    | 0.18733    |   0.0 |  0.16
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.29749    | 0.29749    | 0.29749    |   0.0 |  0.25
Other   |            | 0.0477     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.55217e+06 ave 2.55217e+06 max 2.55217e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2552166
Ave neighs/atom = 638.042
Neighbor list builds = 8
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 = 312.923382840753, Press = 0.18750977161694
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -7097.1287   -7097.1287   -7259.0692   -7259.0692    313.28493    313.28493    175103.44    175103.44    411.98925    411.98925 
   24000   -7097.0572   -7097.0572   -7257.0145   -7257.0145    309.44816    309.44816    175848.74    175848.74   -252.92551   -252.92551 
Loop time of 116.304 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.743 ns/day, 32.307 hours/ns, 8.598 timesteps/s
71.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.53     | 114.53     | 114.53     |   0.0 | 98.47
Neigh   | 1.2853     | 1.2853     | 1.2853     |   0.0 |  1.11
Comm    | 0.13082    | 0.13082    | 0.13082    |   0.0 |  0.11
Output  | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 |   0.0 |  0.00
Modify  | 0.3327     | 0.3327     | 0.3327     |   0.0 |  0.29
Other   |            | 0.03003    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.54564e+06 ave 2.54564e+06 max 2.54564e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2545636
Ave neighs/atom = 636.409
Neighbor list builds = 9
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 = 312.928542617454, Press = -0.867867283623089
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -7097.0572   -7097.0572   -7257.0145   -7257.0145    309.44816    309.44816    175848.74    175848.74   -252.92551   -252.92551 
   25000   -7096.9928   -7096.9928   -7258.8646   -7258.8646    313.15198    313.15198    175397.25    175397.25    147.15266    147.15266 
Loop time of 102.523 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.843 ns/day, 28.479 hours/ns, 9.754 timesteps/s
80.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.03     | 101.03     | 101.03     |   0.0 | 98.54
Neigh   | 1.0496     | 1.0496     | 1.0496     |   0.0 |  1.02
Comm    | 0.13719    | 0.13719    | 0.13719    |   0.0 |  0.13
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.25138    | 0.25138    | 0.25138    |   0.0 |  0.25
Other   |            | 0.05573    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.55404e+06 ave 2.55404e+06 max 2.55404e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2554036
Ave neighs/atom = 638.509
Neighbor list builds = 9
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 = 312.907725579874, Press = 0.108515054462165
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -7096.9928   -7096.9928   -7258.8646   -7258.8646    313.15198    313.15198    175397.25    175397.25    147.15266    147.15266 
   26000   -7095.5602   -7095.5602   -7256.4541   -7256.4541    311.26001    311.26001    175673.63    175673.63   -70.853067   -70.853067 
Loop time of 104.52 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.827 ns/day, 29.033 hours/ns, 9.568 timesteps/s
78.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.02     | 103.02     | 103.02     |   0.0 | 98.57
Neigh   | 1.026      | 1.026      | 1.026      |   0.0 |  0.98
Comm    | 0.14867    | 0.14867    | 0.14867    |   0.0 |  0.14
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.29324    | 0.29324    | 0.29324    |   0.0 |  0.28
Other   |            | 0.03055    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.54752e+06 ave 2.54752e+06 max 2.54752e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2547516
Ave neighs/atom = 636.879
Neighbor list builds = 8
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 = 312.911635362501, Press = -0.705287943169501
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -7095.5602   -7095.5602   -7256.4541   -7256.4541    311.26001    311.26001    175673.63    175673.63   -70.853067   -70.853067 
   27000   -7096.4143   -7096.4143   -7258.7145   -7258.7145     313.9807     313.9807    175566.79    175566.79    2.6642797    2.6642797 
Loop time of 96.5798 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.895 ns/day, 26.828 hours/ns, 10.354 timesteps/s
85.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.137     | 95.137     | 95.137     |   0.0 | 98.51
Neigh   | 1.0038     | 1.0038     | 1.0038     |   0.0 |  1.04
Comm    | 0.1337     | 0.1337     | 0.1337     |   0.0 |  0.14
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.24922    | 0.24922    | 0.24922    |   0.0 |  0.26
Other   |            | 0.05598    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.55123e+06 ave 2.55123e+06 max 2.55123e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2551232
Ave neighs/atom = 637.808
Neighbor list builds = 9
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 = 312.945076580422, Press = 0.00688736409443569
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -7096.4143   -7096.4143   -7258.7145   -7258.7145     313.9807     313.9807    175566.79    175566.79    2.6642797    2.6642797 
   28000   -7092.5033   -7092.5033   -7256.8188   -7256.8188    317.87949    317.87949    175591.11    175591.11    18.573648    18.573648 
Loop time of 106.896 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.808 ns/day, 29.693 hours/ns, 9.355 timesteps/s
77.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.42     | 105.42     | 105.42     |   0.0 | 98.62
Neigh   | 0.91429    | 0.91429    | 0.91429    |   0.0 |  0.86
Comm    | 0.19861    | 0.19861    | 0.19861    |   0.0 |  0.19
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.32384    | 0.32384    | 0.32384    |   0.0 |  0.30
Other   |            | 0.04286    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.54919e+06 ave 2.54919e+06 max 2.54919e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2549186
Ave neighs/atom = 637.297
Neighbor list builds = 7
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 = 312.947070973347, Press = -0.39052115982459
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -7092.5033   -7092.5033   -7256.8188   -7256.8188    317.87949    317.87949    175591.11    175591.11    18.573648    18.573648 
   29000   -7095.1154   -7095.1154   -7260.5477   -7260.5477    320.03999    320.03999    175611.42    175611.42   -44.114927   -44.114927 
Loop time of 103.874 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.832 ns/day, 28.854 hours/ns, 9.627 timesteps/s
79.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.3      | 102.3      | 102.3      |   0.0 | 98.48
Neigh   | 1.0895     | 1.0895     | 1.0895     |   0.0 |  1.05
Comm    | 0.15897    | 0.15897    | 0.15897    |   0.0 |  0.15
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.28637    | 0.28637    | 0.28637    |   0.0 |  0.28
Other   |            | 0.0429     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.55038e+06 ave 2.55038e+06 max 2.55038e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2550378
Ave neighs/atom = 637.595
Neighbor list builds = 8
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
175579.286675277

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0