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_87.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 = 87 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: 87 8700
|
|
main_MD> Size of nv and nvoiz: 87 8700
|
|
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 = 87
|
|
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> 3.1543509637287456E-002 -2.8455727522984718E-002 7.2233094318372451E-002 initial drift of cluster / NP1 for coalescence
|
|
init> 0.28011806529949268 0.31520954446817862 0.30618395667539278 scaling for velocity /for coalescence NP1
|
|
init.f90 > facguy = 1.9055392125450796E-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) 1.79639 0.93158 0.00731
|
|
force_rgl> df(natom) -2.69831 -0.68942 0.88271
|
|
preparo> THERMALIZATION PROCESS AT 313.55232880956817
|
|
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
|
|
5000 -221.52507372875627 2.6817324135379419 -224.20680614229420 3.7702878903077969E-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) -1.53762 -0.89391 -1.16035
|
|
force_rgl> df(natom) 0.13292 0.00319 -0.38467
|
|
Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
|
|
5.0000 -221.5265452 -225.0599564 3.5334112 -221.5267305 1.7889 304.7302
|
|
10.0000 -221.5262714 -224.7258659 3.1995945 -221.5267057 1.7889 304.4818
|
|
15.0000 -221.5275152 -225.2265555 3.6990403 -221.5267656 1.7889 303.0545
|
|
20.0000 -221.5254212 -224.8413284 3.3159072 -221.5266822 1.7889 306.6017
|
|
25.0000 -221.5263954 -225.0318319 3.5054364 -221.5267587 1.7889 306.0635
|
|
30.0000 -221.5261685 -224.6304989 3.1043303 -221.5267461 1.7889 305.8805
|
|
35.0000 -221.5275625 -225.2751979 3.7476354 -221.5265664 1.7889 302.2949
|
|
40.0000 -221.5280854 -225.2688050 3.7407196 -221.5267556 1.7889 304.6782
|
|
45.0000 -221.5273871 -225.0882451 3.5608580 -221.5269203 1.7889 305.6595
|
|
50.0000 -221.5261565 -224.8690080 3.3428515 -221.5267909 1.7889 305.5491
|
|
55.0000 -228.6006159 -228.6006160 0.0000000 -228.5133622 1.4330 3.5054
|
|
60.0000 -228.6006160 -228.6006160 0.0000000 -228.6006160 1.4286 0.0000
|
|
60.000000000000000 QUENCHING END FOR TPAR<TMIN -228.60061602429528 6.5655504556018689E-012
|