67 lines
4.4 KiB
Plaintext
67 lines
4.4 KiB
Plaintext
main_MD> Reading input file
|
|
read_input> Process type: quenching
|
|
read_input> Input for metadynamics has been read
|
|
read_input> Metadynamics has not been chosen.
|
|
read_input> Reading initial positions fromtoQuench_86.xyz
|
|
read_input> Finish reading initial positions
|
|
read_input> Validating positions
|
|
read_input> Initializing random number generator
|
|
read_input> Checking program
|
|
read_rgl> START READING FILE ../pot.pot
|
|
read_rgl>> END READING FILE ../pot.pot
|
|
READ_RGL>> atomic speciesAgAg imet1 4 imet2 4
|
|
READ_RGL>> atomic radius 1.4450000999999999 1.4450000999999999
|
|
read_rgl> PARAMETERS SELECTION
|
|
FOR IMET1 :: Ag 4
|
|
ECOH :: 2.9500000000000002 A :: 0.10308871000000000 QSI :: 1.1895434899999999
|
|
p :: 10.850000000000000 q :: 3.1800000000000002
|
|
ATOMIC RADIUS :: 1.4450000999999999
|
|
choice_pot> values:
|
|
frac = 0.12062503764379931 arete = 4.0870774781009569
|
|
choice_pot> mass is== 108.00000000000000 for elem1=
|
|
read_input> ntipo1 = 86 ntipo2 = 0
|
|
read_input> Finish reading input
|
|
main_MD> Allocating global variables
|
|
main_MD> Number of outputs that will be created: 50
|
|
main_MD> Size of nv and nvoiz: 86 8600
|
|
main_MD> Size of nv and nvoiz: 86 8600
|
|
main_MD> Number of time-steps (npas) = 50000
|
|
main_MD> Number of CVs (num_cv) = 1
|
|
main_MD> Max allowed number of atoms = 2900
|
|
main_MD> Max number of atoms = 86
|
|
main_MD> Consider changing parameter nsiz in module_parameters.f90 for performance
|
|
main_MD> collvar_wanted = F
|
|
main_MD> INPUT AND POTENTIAL FILE READING IS DONE
|
|
main_MD> THERMALIZATION IS STARTING
|
|
init> 2.2395710850648540E-002 -2.5227360517281607E-002 6.9010216625645798E-002 initial drift of cluster / NP1 for coalescence
|
|
init> 0.27609489873554832 0.31796802697289084 0.30884057140724808 scaling for velocity /for coalescence NP1
|
|
init.f90 > facguy = 1.9115789716285898E-003
|
|
preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084
|
|
preparo> END t=0 TIME STEP
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.78820 1.25910 -1.20225
|
|
force_rgl> df(natom) -1.59804 -1.86673 -2.00817
|
|
preparo> THERMALIZATION PROCESS AT 315.25603183345243
|
|
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
|
|
5000 -218.63707075565802 3.4062778433738936 -222.04334859903190 3.7920641835091423E-004
|
|
preparo> END THERMALISATION ON NPAST DEFINE IN PARACLUSTER MODULE
|
|
main_MD> Time-loop is starting for quenching
|
|
main_MD> Now the computation of EXECUTION TIME starts
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -4.75965 -3.68982 -5.23789
|
|
force_rgl> df(natom) -1.08119 0.49274 -1.05932
|
|
Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
|
|
5.0000 -218.6354828 -222.1091057 3.4736228 -218.6358653 1.7997 311.3744
|
|
10.0000 -218.6356175 -222.0205853 3.3849678 -218.6359102 1.7997 310.3143
|
|
15.0000 -218.6357124 -222.1504552 3.5147428 -218.6359357 1.7997 312.3406
|
|
20.0000 -218.6351002 -222.0077243 3.3726242 -218.6359299 1.7997 313.0136
|
|
25.0000 -218.6358964 -221.7861598 3.1502634 -218.6358829 1.7997 311.6299
|
|
30.0000 -218.6356762 -222.1303433 3.4946671 -218.6360398 1.7997 312.6011
|
|
35.0000 -218.6361454 -222.1023747 3.4662294 -218.6360099 1.7997 313.1414
|
|
40.0000 -218.6364911 -222.2871434 3.6506523 -218.6359014 1.7997 311.9858
|
|
45.0000 -218.6351798 -222.3029699 3.6677901 -218.6359336 1.7997 309.8439
|
|
50.0000 -218.6354453 -221.9172708 3.2818255 -218.6357507 1.7997 310.5664
|
|
55.0000 -225.8098112 -225.8098112 0.0000000 -225.7076975 1.4367 3.6540
|
|
60.0000 -225.8098113 -225.8098113 0.0000000 -225.8098113 1.4315 0.0000
|
|
60.000000000000000 QUENCHING END FOR TPAR<TMIN -225.80981126539936 5.2200459991991299E-012
|