# 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 2.863645769655704*${_u_distance}
variable latticeconst_converted equal 2.863645769655704*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.8636457696557
Lattice spacing in x,y,z = 2.8636458 2.8636458 2.8636458
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 (28.636458 28.636458 28.636458)
  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_KimJungLee_2009_FeTiC__MO_110119204723_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 23483.2329031257    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.2329031257/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.2329031257/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.2329031257/(1*1*${_u_distance})
variable      V0_metal equal 23483.2329031257/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23483.2329031257*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23483.2329031257 Angstroms^3

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

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8515.0077   -8515.0077   -8580.4194   -8580.4194       253.15       253.15    23483.233    23483.233    2975.2156    2975.2156 
    1000   -8447.1047   -8447.1047   -8509.9445   -8509.9445    243.19634    243.19634    23735.877    23735.877   -2921.4247   -2921.4247 
Loop time of 122.36 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.706 ns/day, 33.989 hours/ns, 8.173 timesteps/s
62.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.2      | 122.2      | 122.2      |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065625   | 0.065625   | 0.065625   |   0.0 |  0.05
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.083736   | 0.083736   | 0.083736   |   0.0 |  0.07
Other   |            | 0.01101    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112.00000
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) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8447.1047   -8447.1047   -8509.9445   -8509.9445    243.19634    243.19634    23735.877    23735.877   -2921.4247   -2921.4247 
    2000   -8447.1338   -8447.1338   -8511.0683   -8511.0683    247.43333    247.43333    23655.988    23655.988    2625.7143    2625.7143 
Loop time of 120.516 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.717 ns/day, 33.477 hours/ns, 8.298 timesteps/s
64.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.36     | 120.36     | 120.36     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026071   | 0.026071   | 0.026071   |   0.0 |  0.02
Output  | 4.06e-05   | 4.06e-05   | 4.06e-05   |   0.0 |  0.00
Modify  | 0.12379    | 0.12379    | 0.12379    |   0.0 |  0.10
Other   |            | 0.01108    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224164.0 ave      224164 max      224164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224164
Ave neighs/atom = 112.08200
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) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8447.1338   -8447.1338   -8511.0683   -8511.0683    247.43333    247.43333    23655.988    23655.988    2625.7143    2625.7143 
    3000   -8448.3831   -8448.3831   -8514.3001   -8514.3001    255.10539    255.10539    23702.663    23702.663   -1090.7541   -1090.7541 
Loop time of 103.683 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.833 ns/day, 28.801 hours/ns, 9.645 timesteps/s
74.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.48     | 103.48     | 103.48     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045787   | 0.045787   | 0.045787   |   0.0 |  0.04
Output  | 3.72e-05   | 3.72e-05   | 3.72e-05   |   0.0 |  0.00
Modify  | 0.14973    | 0.14973    | 0.14973    |   0.0 |  0.14
Other   |            | 0.0113     |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224182.0 ave      224182 max      224182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224182
Ave neighs/atom = 112.09100
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) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8448.3831   -8448.3831   -8514.3001   -8514.3001    255.10539    255.10539    23702.663    23702.663   -1090.7541   -1090.7541 
    4000   -8445.9179   -8445.9179   -8510.6538   -8510.6538    250.53462    250.53462    23683.896    23683.896    771.80594    771.80594 
Loop time of 106.097 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.814 ns/day, 29.471 hours/ns, 9.425 timesteps/s
73.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.98     | 105.98     | 105.98     |   0.0 | 99.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025774   | 0.025774   | 0.025774   |   0.0 |  0.02
Output  | 4.34e-05   | 4.34e-05   | 4.34e-05   |   0.0 |  0.00
Modify  | 0.084598   | 0.084598   | 0.084598   |   0.0 |  0.08
Other   |            | 0.01115    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224132.0 ave      224132 max      224132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224132
Ave neighs/atom = 112.06600
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) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8445.9179   -8445.9179   -8510.6538   -8510.6538    250.53462    250.53462    23683.896    23683.896    771.80594    771.80594 
    5000   -8449.0329   -8449.0329    -8513.471    -8513.471    249.38185    249.38185    23686.114    23686.114    78.940159    78.940159 
Loop time of 104.165 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.829 ns/day, 28.935 hours/ns, 9.600 timesteps/s
74.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.98     | 103.98     | 103.98     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045727   | 0.045727   | 0.045727   |   0.0 |  0.04
Output  | 3.19e-05   | 3.19e-05   | 3.19e-05   |   0.0 |  0.00
Modify  | 0.12442    | 0.12442    | 0.12442    |   0.0 |  0.12
Other   |            | 0.01113    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224130.0 ave      224130 max      224130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224130
Ave neighs/atom = 112.06500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 251.697453561447, Press = -297.27922587802
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8449.0329   -8449.0329    -8513.471    -8513.471    249.38185    249.38185    23686.114    23686.114    78.940159    78.940159 
    6000   -8446.9742   -8446.9742   -8509.7688   -8509.7688    243.02154    243.02154    23676.153    23676.153    1482.5472    1482.5472 
Loop time of 102.478 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.843 ns/day, 28.466 hours/ns, 9.758 timesteps/s
74.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.35     | 102.35     | 102.35     |   0.0 | 99.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025593   | 0.025593   | 0.025593   |   0.0 |  0.02
Output  | 3.14e-05   | 3.14e-05   | 3.14e-05   |   0.0 |  0.00
Modify  | 0.087433   | 0.087433   | 0.087433   |   0.0 |  0.09
Other   |            | 0.01093    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224168.0 ave      224168 max      224168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224168
Ave neighs/atom = 112.08400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 251.627215395576, Press = -2.25694673224602
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8446.9742   -8446.9742   -8509.7688   -8509.7688    243.02154    243.02154    23676.153    23676.153    1482.5472    1482.5472 
    7000   -8447.2576   -8447.2576   -8513.7031   -8513.7031    257.15096    257.15096    23717.085    23717.085    -1907.134    -1907.134 
Loop time of 104.992 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.823 ns/day, 29.165 hours/ns, 9.524 timesteps/s
73.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.82     | 104.82     | 104.82     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046035   | 0.046035   | 0.046035   |   0.0 |  0.04
Output  | 2.32e-05   | 2.32e-05   | 2.32e-05   |   0.0 |  0.00
Modify  | 0.11043    | 0.11043    | 0.11043    |   0.0 |  0.11
Other   |            | 0.0112     |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224182.0 ave      224182 max      224182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224182
Ave neighs/atom = 112.09100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.702030119584, Press = -37.4150398496743
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8447.2576   -8447.2576   -8513.7031   -8513.7031    257.15096    257.15096    23717.085    23717.085    -1907.134    -1907.134 
    8000   -8446.7617   -8446.7617   -8513.4688   -8513.4688    258.16372    258.16372    23687.424    23687.424    156.65512    156.65512 
Loop time of 97.2934 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.888 ns/day, 27.026 hours/ns, 10.278 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    | 97.148     | 97.148     | 97.148     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045752   | 0.045752   | 0.045752   |   0.0 |  0.05
Output  | 3.16e-05   | 3.16e-05   | 3.16e-05   |   0.0 |  0.00
Modify  | 0.088429   | 0.088429   | 0.088429   |   0.0 |  0.09
Other   |            | 0.01112    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224120.0 ave      224120 max      224120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224120
Ave neighs/atom = 112.06000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.30773866184, Press = 23.3305781674584
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8446.7617   -8446.7617   -8513.4688   -8513.4688    258.16372    258.16372    23687.424    23687.424    156.65512    156.65512 
    9000   -8445.6067   -8445.6067   -8512.5475   -8512.5475    259.06789    259.06789    23681.249    23681.249    729.14626    729.14626 
Loop time of 101.361 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.852 ns/day, 28.156 hours/ns, 9.866 timesteps/s
76.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.17     | 101.17     | 101.17     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025986   | 0.025986   | 0.025986   |   0.0 |  0.03
Output  | 3.14e-05   | 3.14e-05   | 3.14e-05   |   0.0 |  0.00
Modify  | 0.14952    | 0.14952    | 0.14952    |   0.0 |  0.15
Other   |            | 0.0112     |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224148.0 ave      224148 max      224148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224148
Ave neighs/atom = 112.07400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.076295947473, Press = -16.9012598069955
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8445.6067   -8445.6067   -8512.5475   -8512.5475    259.06789    259.06789    23681.249    23681.249    729.14626    729.14626 
   10000   -8447.7922   -8447.7922   -8510.8849   -8510.8849    244.17532    244.17532    23711.281    23711.281   -1152.5605   -1152.5605 
Loop time of 99.6045 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.867 ns/day, 27.668 hours/ns, 10.040 timesteps/s
77.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.377     | 99.377     | 99.377     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026697   | 0.026697   | 0.026697   |   0.0 |  0.03
Output  | 3.07e-05   | 3.07e-05   | 3.07e-05   |   0.0 |  0.00
Modify  | 0.18675    | 0.18675    | 0.18675    |   0.0 |  0.19
Other   |            | 0.01358    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224128.0 ave      224128 max      224128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224128
Ave neighs/atom = 112.06400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.177038664262, Press = 3.88441108332709
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8447.7922   -8447.7922   -8510.8849   -8510.8849    244.17532    244.17532    23711.281    23711.281   -1152.5605   -1152.5605 
   11000   -8450.2646   -8450.2646   -8513.8889   -8513.8889    246.23264    246.23264    23649.241    23649.241    2758.1239    2758.1239 
Loop time of 100.447 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.860 ns/day, 27.902 hours/ns, 9.956 timesteps/s
77.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.29     | 100.29     | 100.29     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025993   | 0.025993   | 0.025993   |   0.0 |  0.03
Output  | 2.42e-05   | 2.42e-05   | 2.42e-05   |   0.0 |  0.00
Modify  | 0.095269   | 0.095269   | 0.095269   |   0.0 |  0.09
Other   |            | 0.03121    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224138.0 ave      224138 max      224138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224138
Ave neighs/atom = 112.06900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.158333569011, Press = -1.6894570473874
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8450.2646   -8450.2646   -8513.8889   -8513.8889    246.23264    246.23264    23649.241    23649.241    2758.1239    2758.1239 
   12000   -8445.6958   -8445.6958   -8510.6897   -8510.6897    251.53312    251.53312    23723.563    23723.563   -1927.2429   -1927.2429 
Loop time of 101.876 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.848 ns/day, 28.299 hours/ns, 9.816 timesteps/s
75.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.71     | 101.71     | 101.71     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045984   | 0.045984   | 0.045984   |   0.0 |  0.05
Output  | 2.74e-05   | 2.74e-05   | 2.74e-05   |   0.0 |  0.00
Modify  | 0.11152    | 0.11152    | 0.11152    |   0.0 |  0.11
Other   |            | 0.01103    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224154.0 ave      224154 max      224154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224154
Ave neighs/atom = 112.07700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.958725903697, Press = -4.35236067300113
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8445.6958   -8445.6958   -8510.6897   -8510.6897    251.53312    251.53312    23723.563    23723.563   -1927.2429   -1927.2429 
   13000   -8449.4723   -8449.4723   -8514.5243   -8514.5243    251.75786    251.75786    23675.043    23675.043    773.22904    773.22904 
Loop time of 106.295 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.813 ns/day, 29.527 hours/ns, 9.408 timesteps/s
72.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.13     | 106.13     | 106.13     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025597   | 0.025597   | 0.025597   |   0.0 |  0.02
Output  | 3.11e-05   | 3.11e-05   | 3.11e-05   |   0.0 |  0.00
Modify  | 0.12887    | 0.12887    | 0.12887    |   0.0 |  0.12
Other   |            | 0.01108    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224122.0 ave      224122 max      224122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224122
Ave neighs/atom = 112.06100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.863245268927, Press = 0.568457762408819
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8449.4723   -8449.4723   -8514.5243   -8514.5243    251.75786    251.75786    23675.043    23675.043    773.22904    773.22904 
   14000   -8446.0504   -8446.0504   -8511.3397   -8511.3397    252.67666    252.67666    23698.959    23698.959   -233.04244   -233.04244 
Loop time of 106.651 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.810 ns/day, 29.625 hours/ns, 9.376 timesteps/s
72.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.4      | 106.4      | 106.4      |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046909   | 0.046909   | 0.046909   |   0.0 |  0.04
Output  | 3.08e-05   | 3.08e-05   | 3.08e-05   |   0.0 |  0.00
Modify  | 0.18834    | 0.18834    | 0.18834    |   0.0 |  0.18
Other   |            | 0.01117    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224136.0 ave      224136 max      224136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224136
Ave neighs/atom = 112.06800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.670057658302, Press = -2.37790039749013
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8446.0504   -8446.0504   -8511.3397   -8511.3397    252.67666    252.67666    23698.959    23698.959   -233.04244   -233.04244 
   15000   -8445.9741   -8445.9741   -8511.8298   -8511.8298    254.86827    254.86827    23692.033    23692.033    127.44675    127.44675 
Loop time of 98.5796 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.876 ns/day, 27.383 hours/ns, 10.144 timesteps/s
78.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.394     | 98.394     | 98.394     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025695   | 0.025695   | 0.025695   |   0.0 |  0.03
Output  | 3.14e-05   | 3.14e-05   | 3.14e-05   |   0.0 |  0.00
Modify  | 0.14862    | 0.14862    | 0.14862    |   0.0 |  0.15
Other   |            | 0.01112    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224148.0 ave      224148 max      224148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224148
Ave neighs/atom = 112.07400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.592731061966, Press = 0.415657352918069
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8445.9741   -8445.9741   -8511.8298   -8511.8298    254.86827    254.86827    23692.033    23692.033    127.44675    127.44675 
   16000   -8445.7391   -8445.7391   -8511.5319   -8511.5319    254.62505    254.62505    23693.607    23693.607    32.318072    32.318072 
Loop time of 102.674 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.841 ns/day, 28.521 hours/ns, 9.740 timesteps/s
75.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.47     | 102.47     | 102.47     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045559   | 0.045559   | 0.045559   |   0.0 |  0.04
Output  | 3.47e-05   | 3.47e-05   | 3.47e-05   |   0.0 |  0.00
Modify  | 0.14818    | 0.14818    | 0.14818    |   0.0 |  0.14
Other   |            | 0.01108    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224152.0 ave      224152 max      224152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224152
Ave neighs/atom = 112.07600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.568182124555, Press = -4.04354909391744
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8445.7391   -8445.7391   -8511.5319   -8511.5319    254.62505    254.62505    23693.607    23693.607    32.318072    32.318072 
   17000   -8447.4776   -8447.4776    -8513.254    -8513.254    254.56148    254.56148    23692.847    23692.847   -266.45786   -266.45786 
Loop time of 102.116 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.846 ns/day, 28.366 hours/ns, 9.793 timesteps/s
75.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.97     | 101.97     | 101.97     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025626   | 0.025626   | 0.025626   |   0.0 |  0.03
Output  | 2.99e-05   | 2.99e-05   | 2.99e-05   |   0.0 |  0.00
Modify  | 0.10833    | 0.10833    | 0.10833    |   0.0 |  0.11
Other   |            | 0.01101    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224164.0 ave      224164 max      224164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224164
Ave neighs/atom = 112.08200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.797667078315, Press = 4.02339537035346
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8447.4776   -8447.4776    -8513.254    -8513.254    254.56148    254.56148    23692.847    23692.847   -266.45786   -266.45786 
   18000   -8445.4469   -8445.4469   -8512.3636   -8512.3636    258.97455    258.97455    23682.898    23682.898    699.40165    699.40165 
Loop time of 99.0165 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.873 ns/day, 27.505 hours/ns, 10.099 timesteps/s
77.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.854     | 98.854     | 98.854     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025347   | 0.025347   | 0.025347   |   0.0 |  0.03
Output  | 2.43e-05   | 2.43e-05   | 2.43e-05   |   0.0 |  0.00
Modify  | 0.12629    | 0.12629    | 0.12629    |   0.0 |  0.13
Other   |            | 0.01106    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224132.0 ave      224132 max      224132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224132
Ave neighs/atom = 112.06600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.889875402505, Press = -6.40865976454441
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8445.4469   -8445.4469   -8512.3636   -8512.3636    258.97455    258.97455    23682.898    23682.898    699.40165    699.40165 
   19000   -8451.7617   -8451.7617    -8514.498    -8514.498    242.79589    242.79589    23704.106    23704.106    -1345.338    -1345.338 
Loop time of 93.6746 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.922 ns/day, 26.021 hours/ns, 10.675 timesteps/s
82.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.544     | 93.544     | 93.544     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025624   | 0.025624   | 0.025624   |   0.0 |  0.03
Output  | 3.08e-05   | 3.08e-05   | 3.08e-05   |   0.0 |  0.00
Modify  | 0.093603   | 0.093603   | 0.093603   |   0.0 |  0.10
Other   |            | 0.01124    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224142.0 ave      224142 max      224142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224142
Ave neighs/atom = 112.07100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.808862500902, Press = 2.06943307846779
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8451.7617   -8451.7617    -8514.498    -8514.498    242.79589    242.79589    23704.106    23704.106    -1345.338    -1345.338 
   20000   -8445.9725   -8445.9725   -8512.8083   -8512.8083    258.66141    258.66141    23664.392    23664.392     1942.947     1942.947 
Loop time of 88.0063 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.982 ns/day, 24.446 hours/ns, 11.363 timesteps/s
87.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.859     | 87.859     | 87.859     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028166   | 0.028166   | 0.028166   |   0.0 |  0.03
Output  | 2.97e-05   | 2.97e-05   | 2.97e-05   |   0.0 |  0.00
Modify  | 0.10848    | 0.10848    | 0.10848    |   0.0 |  0.12
Other   |            | 0.01103    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224108.0 ave      224108 max      224108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224108
Ave neighs/atom = 112.05400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.756334183393, Press = -1.82897172786517
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8445.9725   -8445.9725   -8512.8083   -8512.8083    258.66141    258.66141    23664.392    23664.392     1942.947     1942.947 
   21000   -8449.5185   -8449.5185   -8514.0753   -8514.0753    249.84161    249.84161    23702.928    23702.928   -1185.9742   -1185.9742 
Loop time of 84.9183 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.017 ns/day, 23.588 hours/ns, 11.776 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    | 84.794     | 84.794     | 84.794     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025579   | 0.025579   | 0.025579   |   0.0 |  0.03
Output  | 5.83e-05   | 5.83e-05   | 5.83e-05   |   0.0 |  0.00
Modify  | 0.087724   | 0.087724   | 0.087724   |   0.0 |  0.10
Other   |            | 0.01106    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224164.0 ave      224164 max      224164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224164
Ave neighs/atom = 112.08200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.633917678109, Press = -1.97205902467602
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8449.5185   -8449.5185   -8514.0753   -8514.0753    249.84161    249.84161    23702.928    23702.928   -1185.9742   -1185.9742 
   22000   -8445.7813   -8445.7813   -8510.2838   -8510.2838     249.6313     249.6313    23689.761    23689.761    526.16202    526.16202 
Loop time of 84.5712 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.022 ns/day, 23.492 hours/ns, 11.824 timesteps/s
91.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.442     | 84.442     | 84.442     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025775   | 0.025775   | 0.025775   |   0.0 |  0.03
Output  | 2.31e-05   | 2.31e-05   | 2.31e-05   |   0.0 |  0.00
Modify  | 0.092236   | 0.092236   | 0.092236   |   0.0 |  0.11
Other   |            | 0.01154    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224156.0 ave      224156 max      224156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224156
Ave neighs/atom = 112.07800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.550554575956, Press = -0.283152303862336
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8445.7813   -8445.7813   -8510.2838   -8510.2838     249.6313     249.6313    23689.761    23689.761    526.16202    526.16202 
   23000   -8447.7793   -8447.7793   -8511.9392   -8511.9392    248.30545    248.30545    23691.888    23691.888    43.398407    43.398407 
Loop time of 115.88 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.746 ns/day, 32.189 hours/ns, 8.630 timesteps/s
66.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.75     | 115.75     | 115.75     |   0.0 | 99.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025591   | 0.025591   | 0.025591   |   0.0 |  0.02
Output  | 2.71e-05   | 2.71e-05   | 2.71e-05   |   0.0 |  0.00
Modify  | 0.089481   | 0.089481   | 0.089481   |   0.0 |  0.08
Other   |            | 0.01106    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224158.0 ave      224158 max      224158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224158
Ave neighs/atom = 112.07900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.544767750801, Press = -0.879877861216519
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8447.7793   -8447.7793   -8511.9392   -8511.9392    248.30545    248.30545    23691.888    23691.888    43.398407    43.398407 
   24000   -8447.2676   -8447.2676   -8512.9109   -8512.9109    254.04606    254.04606     23693.86     23693.86   -256.36897   -256.36897 
Loop time of 114.501 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.755 ns/day, 31.806 hours/ns, 8.734 timesteps/s
66.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.3      | 114.3      | 114.3      |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045462   | 0.045462   | 0.045462   |   0.0 |  0.04
Output  | 3.11e-05   | 3.11e-05   | 3.11e-05   |   0.0 |  0.00
Modify  | 0.14901    | 0.14901    | 0.14901    |   0.0 |  0.13
Other   |            | 0.01099    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224156.0 ave      224156 max      224156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224156
Ave neighs/atom = 112.07800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.686179673159, Press = -1.10700923209562
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8447.2676   -8447.2676   -8512.9109   -8512.9109    254.04606    254.04606     23693.86     23693.86   -256.36897   -256.36897 
   25000   -8446.1618   -8446.1618   -8512.8039   -8512.8039    257.91186    257.91186    23695.142    23695.142    -292.7452    -292.7452 
Loop time of 114.277 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.756 ns/day, 31.744 hours/ns, 8.751 timesteps/s
67.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.13     | 114.13     | 114.13     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025673   | 0.025673   | 0.025673   |   0.0 |  0.02
Output  | 2.33e-05   | 2.33e-05   | 2.33e-05   |   0.0 |  0.00
Modify  | 0.10903    | 0.10903    | 0.10903    |   0.0 |  0.10
Other   |            | 0.01116    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224156.0 ave      224156 max      224156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224156
Ave neighs/atom = 112.07800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.747695989482, Press = -0.737996203453127
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8446.1618   -8446.1618   -8512.8039   -8512.8039    257.91186    257.91186    23695.142    23695.142    -292.7452    -292.7452 
   26000   -8450.5655   -8450.5655   -8514.1472   -8514.1472    246.06796    246.06796    23689.029    23689.029   -156.14649   -156.14649 
Loop time of 116.876 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.739 ns/day, 32.465 hours/ns, 8.556 timesteps/s
66.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.69     | 116.69     | 116.69     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026611   | 0.026611   | 0.026611   |   0.0 |  0.02
Output  | 3.08e-05   | 3.08e-05   | 3.08e-05   |   0.0 |  0.00
Modify  | 0.12601    | 0.12601    | 0.12601    |   0.0 |  0.11
Other   |            | 0.03112    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224114.0 ave      224114 max      224114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224114
Ave neighs/atom = 112.05700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.765947218452, Press = -1.91307707788041
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8450.5655   -8450.5655   -8514.1472   -8514.1472    246.06796    246.06796    23689.029    23689.029   -156.14649   -156.14649 
   27000   -8446.4377   -8446.4377   -8511.1609   -8511.1609    250.48532    250.48532    23690.423    23690.423    408.51605    408.51605 
Loop time of 116.109 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.744 ns/day, 32.253 hours/ns, 8.613 timesteps/s
66.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.94     | 115.94     | 115.94     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025574   | 0.025574   | 0.025574   |   0.0 |  0.02
Output  | 2.93e-05   | 2.93e-05   | 2.93e-05   |   0.0 |  0.00
Modify  | 0.12979    | 0.12979    | 0.12979    |   0.0 |  0.11
Other   |            | 0.01111    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224122.0 ave      224122 max      224122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224122
Ave neighs/atom = 112.06100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.683141027315, Press = -0.0992170803522175
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8446.4377   -8446.4377   -8511.1609   -8511.1609    250.48532    250.48532    23690.423    23690.423    408.51605    408.51605 
   28000   -8449.0709   -8449.0709    -8513.542    -8513.542    249.50988    249.50988    23677.181    23677.181    936.35663    936.35663 
Loop time of 110.6 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.781 ns/day, 30.722 hours/ns, 9.042 timesteps/s
69.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.47     | 110.47     | 110.47     |   0.0 | 99.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026067   | 0.026067   | 0.026067   |   0.0 |  0.02
Output  | 3e-05      | 3e-05      | 3e-05      |   0.0 |  0.00
Modify  | 0.089007   | 0.089007   | 0.089007   |   0.0 |  0.08
Other   |            | 0.01119    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224152.0 ave      224152 max      224152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224152
Ave neighs/atom = 112.07600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.652954962704, Press = -2.18690261395037
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -8449.0709   -8449.0709    -8513.542    -8513.542    249.50988    249.50988    23677.181    23677.181    936.35663    936.35663 
   29000   -8447.1035   -8447.1035   -8512.5089   -8512.5089    253.12599    253.12599    23720.586    23720.586   -2051.5313   -2051.5313 
Loop time of 112.842 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.766 ns/day, 31.345 hours/ns, 8.862 timesteps/s
68.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.69     | 112.69     | 112.69     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025925   | 0.025925   | 0.025925   |   0.0 |  0.02
Output  | 3.01e-05   | 3.01e-05   | 3.01e-05   |   0.0 |  0.00
Modify  | 0.11909    | 0.11909    | 0.11909    |   0.0 |  0.11
Other   |            | 0.01131    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224092.0 ave      224092 max      224092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224092
Ave neighs/atom = 112.04600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.615203114116, Press = -0.053387102249063
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -8447.1035   -8447.1035   -8512.5089   -8512.5089    253.12599    253.12599    23720.586    23720.586   -2051.5313   -2051.5313 
   30000   -8447.7317   -8447.7317   -8513.4994   -8513.4994    254.52745    254.52745    23653.946    23653.946    2622.3884    2622.3884 
Loop time of 106.064 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.815 ns/day, 29.462 hours/ns, 9.428 timesteps/s
72.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.92     | 105.92     | 105.92     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0259     | 0.0259     | 0.0259     |   0.0 |  0.02
Output  | 3.05e-05   | 3.05e-05   | 3.05e-05   |   0.0 |  0.00
Modify  | 0.10831    | 0.10831    | 0.10831    |   0.0 |  0.10
Other   |            | 0.01111    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224160.0 ave      224160 max      224160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224160
Ave neighs/atom = 112.08000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.5457088364, Press = -0.967431116211749
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -8447.7317   -8447.7317   -8513.4994   -8513.4994    254.52745    254.52745    23653.946    23653.946    2622.3884    2622.3884 
   31000   -8447.8901   -8447.8901   -8511.8105   -8511.8105    247.37868    247.37868    23728.554    23728.554   -2513.3412   -2513.3412 
Loop time of 107.226 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.806 ns/day, 29.785 hours/ns, 9.326 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    | 107.01     | 107.01     | 107.01     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025604   | 0.025604   | 0.025604   |   0.0 |  0.02
Output  | 2.82e-05   | 2.82e-05   | 2.82e-05   |   0.0 |  0.00
Modify  | 0.17901    | 0.17901    | 0.17901    |   0.0 |  0.17
Other   |            | 0.01122    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224116.0 ave      224116 max      224116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224116
Ave neighs/atom = 112.05800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.558390075918, Press = -1.68059885528826
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -8447.8901   -8447.8901   -8511.8105   -8511.8105    247.37868    247.37868    23728.554    23728.554   -2513.3412   -2513.3412 
   32000   -8448.3765   -8448.3765   -8513.1415   -8513.1415    250.64689    250.64689    23669.611    23669.611    1530.4275    1530.4275 
Loop time of 104.985 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.823 ns/day, 29.163 hours/ns, 9.525 timesteps/s
73.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.77     | 104.77     | 104.77     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036808   | 0.036808   | 0.036808   |   0.0 |  0.04
Output  | 2.94e-05   | 2.94e-05   | 2.94e-05   |   0.0 |  0.00
Modify  | 0.12893    | 0.12893    | 0.12893    |   0.0 |  0.12
Other   |            | 0.05115    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224140.0 ave      224140 max      224140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224140
Ave neighs/atom = 112.07000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.597571109647, Press = 0.337568997169955
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -8448.3765   -8448.3765   -8513.1415   -8513.1415    250.64689    250.64689    23669.611    23669.611    1530.4275    1530.4275 
   33000   -8445.9973   -8445.9973   -8512.3882   -8512.3882     256.9395     256.9395    23704.088    23704.088   -742.72802   -742.72802 
Loop time of 101.895 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.848 ns/day, 28.304 hours/ns, 9.814 timesteps/s
75.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.71     | 101.71     | 101.71     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026029   | 0.026029   | 0.026029   |   0.0 |  0.03
Output  | 2.67e-05   | 2.67e-05   | 2.67e-05   |   0.0 |  0.00
Modify  | 0.149      | 0.149      | 0.149      |   0.0 |  0.15
Other   |            | 0.01109    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224166.0 ave      224166 max      224166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224166
Ave neighs/atom = 112.08300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.671431980985, Press = -1.7074291038588
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -8445.9973   -8445.9973   -8512.3882   -8512.3882     256.9395     256.9395    23704.088    23704.088   -742.72802   -742.72802 
   34000   -8444.3317   -8444.3317   -8512.6724   -8512.6724    264.48549    264.48549    23690.554    23690.554    210.25303    210.25303 
Loop time of 101.758 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.849 ns/day, 28.266 hours/ns, 9.827 timesteps/s
76.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.61     | 101.61     | 101.61     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045992   | 0.045992   | 0.045992   |   0.0 |  0.05
Output  | 2.99e-05   | 2.99e-05   | 2.99e-05   |   0.0 |  0.00
Modify  | 0.089302   | 0.089302   | 0.089302   |   0.0 |  0.09
Other   |            | 0.01124    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224132.0 ave      224132 max      224132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224132
Ave neighs/atom = 112.06600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.681558132597, Press = 0.11584141154267
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -8444.3317   -8444.3317   -8512.6724   -8512.6724    264.48549    264.48549    23690.554    23690.554    210.25303    210.25303 
   35000   -8447.6774   -8447.6774   -8513.9355   -8513.9355    256.42593    256.42593    23686.259    23686.259    215.51599    215.51599 
Loop time of 99.0779 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.872 ns/day, 27.522 hours/ns, 10.093 timesteps/s
78.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.931     | 98.931     | 98.931     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025799   | 0.025799   | 0.025799   |   0.0 |  0.03
Output  | 2.64e-05   | 2.64e-05   | 2.64e-05   |   0.0 |  0.00
Modify  | 0.1094     | 0.1094     | 0.1094     |   0.0 |  0.11
Other   |            | 0.01125    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224110.0 ave      224110 max      224110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224110
Ave neighs/atom = 112.05500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.760492561022, Press = -2.00539525601318
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -8447.6774   -8447.6774   -8513.9355   -8513.9355    256.42593    256.42593    23686.259    23686.259    215.51599    215.51599 
   36000   -8444.8346   -8444.8346   -8511.4612   -8511.4612    257.85174    257.85174    23727.216    23727.216   -2322.3764   -2322.3764 
Loop time of 100.123 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.863 ns/day, 27.812 hours/ns, 9.988 timesteps/s
77.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.977     | 99.977     | 99.977     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025758   | 0.025758   | 0.025758   |   0.0 |  0.03
Output  | 3.06e-05   | 3.06e-05   | 3.06e-05   |   0.0 |  0.00
Modify  | 0.10882    | 0.10882    | 0.10882    |   0.0 |  0.11
Other   |            | 0.01117    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224120.0 ave      224120 max      224120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224120
Ave neighs/atom = 112.06000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.810165958042, Press = 1.00662823553369
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -8444.8346   -8444.8346   -8511.4612   -8511.4612    257.85174    257.85174    23727.216    23727.216   -2322.3764   -2322.3764 
   37000   -8447.5943   -8447.5943    -8514.769    -8514.769    259.97312    259.97312    23660.339    23660.339    1997.1343    1997.1343 
Loop time of 99.4139 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.869 ns/day, 27.615 hours/ns, 10.059 timesteps/s
77.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.254     | 99.254     | 99.254     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025702   | 0.025702   | 0.025702   |   0.0 |  0.03
Output  | 2.45e-05   | 2.45e-05   | 2.45e-05   |   0.0 |  0.00
Modify  | 0.12333    | 0.12333    | 0.12333    |   0.0 |  0.12
Other   |            | 0.01119    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224178.0 ave      224178 max      224178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224178
Ave neighs/atom = 112.08900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.850507219169, Press = -1.85833676740699
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -8447.5943   -8447.5943    -8514.769    -8514.769    259.97312    259.97312    23660.339    23660.339    1997.1343    1997.1343 
   38000   -8444.7583   -8444.7583   -8510.7599   -8510.7599    255.43309    255.43309    23721.047    23721.047   -1650.5651   -1650.5651 
Loop time of 104.715 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.825 ns/day, 29.087 hours/ns, 9.550 timesteps/s
73.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.53     | 104.53     | 104.53     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039974   | 0.039974   | 0.039974   |   0.0 |  0.04
Output  | 2.99e-05   | 2.99e-05   | 2.99e-05   |   0.0 |  0.00
Modify  | 0.13007    | 0.13007    | 0.13007    |   0.0 |  0.12
Other   |            | 0.01145    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224132.0 ave      224132 max      224132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224132
Ave neighs/atom = 112.06600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.933467455095, Press = -0.721707264289451
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -8444.7583   -8444.7583   -8510.7599   -8510.7599    255.43309    255.43309    23721.047    23721.047   -1650.5651   -1650.5651 
   39000   -8448.0182   -8448.0182   -8514.2077   -8514.2077     256.1601     256.1601    23672.901    23672.901    1056.1555    1056.1555 
Loop time of 98.6047 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.876 ns/day, 27.390 hours/ns, 10.142 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    | 98.395     | 98.395     | 98.395     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06599    | 0.06599    | 0.06599    |   0.0 |  0.07
Output  | 2.44e-05   | 2.44e-05   | 2.44e-05   |   0.0 |  0.00
Modify  | 0.13198    | 0.13198    | 0.13198    |   0.0 |  0.13
Other   |            | 0.01133    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224150.0 ave      224150 max      224150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224150
Ave neighs/atom = 112.07500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.979669533713, Press = -0.4850480953669
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -8448.0182   -8448.0182   -8514.2077   -8514.2077     256.1601     256.1601    23672.901    23672.901    1056.1555    1056.1555 
   40000   -8448.0083   -8448.0083   -8512.9595   -8512.9595    251.36765    251.36765    23719.736    23719.736   -1959.2405   -1959.2405 
Loop time of 106.683 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.810 ns/day, 29.634 hours/ns, 9.374 timesteps/s
72.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.54     | 106.54     | 106.54     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026107   | 0.026107   | 0.026107   |   0.0 |  0.02
Output  | 3.03e-05   | 3.03e-05   | 3.03e-05   |   0.0 |  0.00
Modify  | 0.10912    | 0.10912    | 0.10912    |   0.0 |  0.10
Other   |            | 0.01115    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224154.0 ave      224154 max      224154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224154
Ave neighs/atom = 112.07700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.021895577583, Press = -1.39442604780915
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -8448.0083   -8448.0083   -8512.9595   -8512.9595    251.36765    251.36765    23719.736    23719.736   -1959.2405   -1959.2405 
   41000   -8448.1396   -8448.1396     -8514.68     -8514.68    257.51806    257.51806    23658.829    23658.829    2041.4563    2041.4563 
Loop time of 103.755 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.833 ns/day, 28.821 hours/ns, 9.638 timesteps/s
74.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.63     | 103.63     | 103.63     |   0.0 | 99.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025665   | 0.025665   | 0.025665   |   0.0 |  0.02
Output  | 3.11e-05   | 3.11e-05   | 3.11e-05   |   0.0 |  0.00
Modify  | 0.089342   | 0.089342   | 0.089342   |   0.0 |  0.09
Other   |            | 0.01115    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224128.0 ave      224128 max      224128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224128
Ave neighs/atom = 112.06400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.01501762049, Press = 1.09488731770773
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -8448.1396   -8448.1396     -8514.68     -8514.68    257.51806    257.51806    23658.829    23658.829    2041.4563    2041.4563 
   42000   -8445.5407   -8445.5407   -8510.4017   -8510.4017    251.01865    251.01865    23707.227    23707.227   -682.95379   -682.95379 
Loop time of 101.77 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.849 ns/day, 28.269 hours/ns, 9.826 timesteps/s
76.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.57     | 101.57     | 101.57     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026394   | 0.026394   | 0.026394   |   0.0 |  0.03
Output  | 3.13e-05   | 3.13e-05   | 3.13e-05   |   0.0 |  0.00
Modify  | 0.13945    | 0.13945    | 0.13945    |   0.0 |  0.14
Other   |            | 0.03127    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224132.0 ave      224132 max      224132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224132
Ave neighs/atom = 112.06600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.027352439106, Press = -2.42453153279849
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -8445.5407   -8445.5407   -8510.4017   -8510.4017    251.01865    251.01865    23707.227    23707.227   -682.95379   -682.95379 
   43000   -8449.7168   -8449.7168   -8513.7687   -8513.7687    247.88733    247.88733    23689.679    23689.679   -52.905175   -52.905175 
Loop time of 99.6382 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.867 ns/day, 27.677 hours/ns, 10.036 timesteps/s
77.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.472     | 99.472     | 99.472     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025892   | 0.025892   | 0.025892   |   0.0 |  0.03
Output  | 3.08e-05   | 3.08e-05   | 3.08e-05   |   0.0 |  0.00
Modify  | 0.088676   | 0.088676   | 0.088676   |   0.0 |  0.09
Other   |            | 0.05122    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224158.0 ave      224158 max      224158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224158
Ave neighs/atom = 112.07900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.029742525233, Press = 0.614213646979514
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -8449.7168   -8449.7168   -8513.7687   -8513.7687    247.88733    247.88733    23689.679    23689.679   -52.905175   -52.905175 
   44000   -8444.5965   -8444.5965   -8512.4949   -8512.4949    262.77368    262.77368    23691.672    23691.672    133.78349    133.78349 
Loop time of 97.9776 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.882 ns/day, 27.216 hours/ns, 10.206 timesteps/s
77.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.812     | 97.812     | 97.812     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045628   | 0.045628   | 0.045628   |   0.0 |  0.05
Output  | 5.7e-05    | 5.7e-05    | 5.7e-05    |   0.0 |  0.00
Modify  | 0.088829   | 0.088829   | 0.088829   |   0.0 |  0.09
Other   |            | 0.03106    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224136.0 ave      224136 max      224136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224136
Ave neighs/atom = 112.06800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.029754465629, Press = -1.19040537012726
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -8444.5965   -8444.5965   -8512.4949   -8512.4949    262.77368    262.77368    23691.672    23691.672    133.78349    133.78349 
   45000   -8445.6783   -8445.6783   -8511.6805   -8511.6805    255.43523    255.43523    23701.744    23701.744   -481.82353   -481.82353 
Loop time of 105.29 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.821 ns/day, 29.247 hours/ns, 9.498 timesteps/s
73.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.08     | 105.08     | 105.08     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046704   | 0.046704   | 0.046704   |   0.0 |  0.04
Output  | 2.36e-05   | 2.36e-05   | 2.36e-05   |   0.0 |  0.00
Modify  | 0.1466     | 0.1466     | 0.1466     |   0.0 |  0.14
Other   |            | 0.01165    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224166.0 ave      224166 max      224166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224166
Ave neighs/atom = 112.08300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
23691.2061890714

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0