75 lines
5.2 KiB
Plaintext
75 lines
5.2 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_26.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 = 26 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: 26 2600
|
|
main_MD> Size of nv and nvoiz: 26 2600
|
|
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 = 26
|
|
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> -8.5557872278596500E-002 -3.9368202748148701E-002 6.9231565718715485E-002 initial drift of cluster / NP1 for coalescence
|
|
init> 0.30836791695563842 0.36813545518932772 0.25070766214620638 scaling for velocity /for coalescence NP1
|
|
init.f90 > facguy = 1.9085614812365279E-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) -1.70940 -0.11745 0.92826
|
|
force_rgl> df(natom) 2.01332 1.42746 2.03722
|
|
preparo> THERMALIZATION PROCESS AT 317.12277215949297
|
|
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
|
|
5000 -61.729410167922566 1.2108038911544134 -62.940214059076979 3.8535273510209383E-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) -0.55490 0.15463 -0.69560
|
|
force_rgl> df(natom) 3.23839 2.83746 1.75976
|
|
Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
|
|
5.0000 -61.7292443 -63.0418408 1.3125964 -61.7288766 1.7058 352.3486
|
|
10.0000 -61.7294149 -63.0216374 1.2922225 -61.7289066 1.7058 357.3039
|
|
15.0000 -61.7293898 -62.9934935 1.2641037 -61.7289960 1.7058 351.8681
|
|
20.0000 -61.7294114 -62.9991213 1.2697099 -61.7289236 1.7058 350.5544
|
|
25.0000 -61.7293631 -63.0043243 1.2749612 -61.7289312 1.7058 350.4986
|
|
30.0000 -61.7287041 -62.9783135 1.2496094 -61.7289379 1.7058 350.8499
|
|
35.0000 -61.7292859 -62.9775932 1.2483073 -61.7288979 1.7058 351.7083
|
|
40.0000 -61.7283014 -62.8444653 1.1161639 -61.7289141 1.7058 351.4200
|
|
45.0000 -61.7283543 -62.7713991 1.0430448 -61.7289590 1.7058 355.0873
|
|
50.0000 -61.7285811 -62.8395967 1.1110155 -61.7288322 1.7058 353.6335
|
|
55.0000 -63.9797790 -63.9798149 0.0000359 -63.9402163 1.4539 3.7322
|
|
60.0000 -63.9811641 -63.9811758 0.0000117 -63.9805588 1.4493 0.0075
|
|
65.0000 -63.9821480 -63.9821665 0.0000186 -63.9817035 1.4492 0.0057
|
|
70.0000 -63.9829954 -63.9830463 0.0000508 -63.9825463 1.4491 0.0055
|
|
75.0000 -63.9836786 -63.9836821 0.0000035 -63.9834172 1.4490 0.0039
|
|
80.0000 -63.9838384 -63.9838391 0.0000007 -63.9837749 1.4489 0.0009
|
|
85.0000 -63.9838833 -63.9838835 0.0000002 -63.9838656 1.4489 0.0003
|
|
90.0000 -63.9838951 -63.9838952 0.0000001 -63.9838905 1.4489 0.0001
|
|
95.0000 -63.9838980 -63.9838980 0.0000000 -63.9838969 1.4489 0.0000
|
|
100.0000 -63.9838987 -63.9838987 0.0000000 -63.9838984 1.4489 0.0000
|
|
100.00000000000000 QUENCHING END FOR TPAR<TMIN -63.983898662589802 7.8879147798919459E-007
|