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_37.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 = 37 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: 37 3700
|
|
main_MD> Size of nv and nvoiz: 37 3700
|
|
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 = 37
|
|
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> -1.2723270979576744E-002 -0.16127018191386913 -0.12759914728660229 initial drift of cluster / NP1 for coalescence
|
|
init> 0.37860757260492850 0.34422450378794339 0.31854477444449664 scaling for velocity /for coalescence NP1
|
|
init.f90 > facguy = 1.7739604651195958E-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) -0.33907 1.59479 -0.88687
|
|
force_rgl> df(natom) 1.75807 1.90272 0.78249
|
|
preparo> THERMALIZATION PROCESS AT 274.74559781794460
|
|
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
|
|
5000 -89.690585401107469 1.3604310161357378 -91.051016417243204 3.8518545393909114E-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) -0.97092 -0.89567 -1.17007
|
|
force_rgl> df(natom) 0.16055 0.49223 0.82324
|
|
Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
|
|
5.0000 -89.6897594 -91.1044704 1.4147109 -89.6905387 1.7525 327.3680
|
|
10.0000 -89.6907445 -91.2700926 1.5793481 -89.6904911 1.7525 331.2956
|
|
15.0000 -89.6894952 -91.2771790 1.5876838 -89.6903626 1.7525 319.7367
|
|
20.0000 -89.6904102 -91.1810735 1.4906633 -89.6903975 1.7525 313.5101
|
|
25.0000 -89.6898232 -90.9897207 1.2998975 -89.6903682 1.7525 314.4773
|
|
30.0000 -89.6907610 -91.4679955 1.7772344 -89.6904389 1.7525 317.6661
|
|
35.0000 -89.6899772 -91.0600477 1.3700705 -89.6903991 1.7525 319.6070
|
|
40.0000 -89.6903549 -91.4406826 1.7503277 -89.6904513 1.7525 334.4902
|
|
45.0000 -89.6903958 -91.1097467 1.4193509 -89.6905711 1.7525 343.4821
|
|
50.0000 -89.6914202 -91.5622058 1.8707856 -89.6905865 1.7525 341.6992
|
|
55.0000 -93.0971662 -93.0971667 0.0000005 -93.0572226 1.4493 3.4491
|
|
60.0000 -93.0971687 -93.0971687 0.0000000 -93.0971685 1.4457 0.0000
|
|
60.000000000000000 QUENCHING END FOR TPAR<TMIN -93.097168700051839 9.8529415792397740E-010
|