72 lines
4.9 KiB
Plaintext
72 lines
4.9 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_74.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 = 74 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: 74 7400
|
|
main_MD> Size of nv and nvoiz: 74 7400
|
|
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 = 74
|
|
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> 1.4967067625769645E-002 1.2300317514925770E-002 6.1973970104214050E-002 initial drift of cluster / NP1 for coalescence
|
|
init> 0.27862702074899115 0.32807927520667163 0.31068987925109492 scaling for velocity /for coalescence NP1
|
|
init.f90 > facguy = 3.6990310154079312E-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) -0.92856 2.96023 1.24740
|
|
force_rgl> df(natom) -2.33144 3.15346 -1.83895
|
|
preparo> THERMALIZATION PROCESS AT 1182.0568233614028
|
|
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
|
|
5000 -167.51193071748983 10.758519241274419 -178.27044995876426 6.0994660655003404E-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) 1.30495 1.50899 1.82575
|
|
force_rgl> df(natom) 1.48796 0.10767 0.54283
|
|
Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
|
|
5.0000 -167.5091133 -176.3929641 8.8838507 -167.5121782 2.8814 1021.0449
|
|
10.0000 -167.5156893 -177.4865442 9.9708549 -167.5121807 2.8814 1016.3291
|
|
15.0000 -167.5065139 -176.5884680 9.0819541 -167.5122950 2.8814 1034.1599
|
|
20.0000 -167.5126553 -177.2731277 9.7604725 -167.5121629 2.8814 1012.5545
|
|
25.0000 -167.5097022 -176.8626732 9.3529709 -167.5121256 2.8814 1015.0375
|
|
30.0000 -167.5137448 -178.1937523 10.6800075 -167.5118824 2.8814 990.1704
|
|
35.0000 -167.5176706 -176.9165447 9.3988741 -167.5123488 2.8814 1023.5167
|
|
40.0000 -167.5132654 -177.7266347 10.2133694 -167.5119784 2.8814 992.0319
|
|
45.0000 -167.5088817 -176.3525487 8.8436670 -167.5117404 2.8814 987.8611
|
|
50.0000 -167.5130560 -177.6929085 10.1798526 -167.5122100 2.8814 1018.0678
|
|
55.0000 -191.1056583 -191.1070139 0.0013555 -189.9542693 1.6082 16.4379
|
|
60.0000 -191.1370753 -191.1372352 0.0001599 -191.1209292 1.5420 0.0587
|
|
65.0000 -191.1404635 -191.1404920 0.0000285 -191.1395582 1.5409 0.0053
|
|
70.0000 -191.1417516 -191.1417809 0.0000294 -191.1410751 1.5408 0.0024
|
|
75.0000 -191.1424531 -191.1424552 0.0000020 -191.1422221 1.5408 0.0013
|
|
80.0000 -191.1424913 -191.1424914 0.0000000 -191.1424815 1.5408 0.0001
|
|
85.0000 -191.1424927 -191.1424927 0.0000000 -191.1424923 1.5408 0.0000
|
|
85.000000000000000 QUENCHING END FOR TPAR<TMIN -191.14249265497489 2.8098783958155527E-007
|