79 lines
5.5 KiB
Plaintext
79 lines
5.5 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_88.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 = 88 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: 88 8800
|
|
main_MD> Size of nv and nvoiz: 88 8800
|
|
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 = 88
|
|
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> 2.6136050204701566E-002 -2.6518933448312122E-002 7.2385443682344300E-002 initial drift of cluster / NP1 for coalescence
|
|
init> 0.27947883919035421 0.31195396972852357 0.30270661282995154 scaling for velocity /for coalescence NP1
|
|
init.f90 > facguy = 3.7454836224892576E-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) 0.30038 -0.64861 1.00680
|
|
force_rgl> df(natom) 3.85127 5.22545 -1.92249
|
|
preparo> THERMALIZATION PROCESS AT 1212.0089157752145
|
|
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
|
|
5000 -191.59783735442059 17.254546555661843 -208.85238391008244 7.2175614667877714E-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) -2.78101 -0.75773 -1.70879
|
|
force_rgl> df(natom) -4.79996 0.17720 -2.83708
|
|
Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
|
|
5.0000 -191.5842370 -206.2091226 14.6248856 -191.5865248 3.4377 1331.0419
|
|
10.0000 -191.5850569 -205.4063706 13.8213137 -191.5865673 3.4377 1322.1656
|
|
15.0000 -191.5891398 -206.6283279 15.0391881 -191.5862328 3.4378 1305.4590
|
|
20.0000 -191.5897940 -208.2441002 16.6543062 -191.5864787 3.4377 1305.8332
|
|
25.0000 -191.5810151 -204.9553655 13.3743504 -191.5862694 3.4378 1313.8801
|
|
30.0000 -191.5885530 -206.6874377 15.0988847 -191.5867142 3.4377 1332.8356
|
|
35.0000 -191.5823020 -205.4464307 13.8641287 -191.5863787 3.4377 1314.7899
|
|
40.0000 -191.5818968 -205.3053829 13.7234861 -191.5866734 3.4377 1315.4960
|
|
45.0000 -191.5856828 -208.3064472 16.7207645 -191.5862495 3.4378 1358.1861
|
|
50.0000 -191.5833263 -207.0002175 15.4168913 -191.5859869 3.4378 1331.2858
|
|
55.0000 -226.8418916 -226.8947258 0.0528342 -224.9256273 1.7526 23.8724
|
|
60.0000 -227.3167115 -227.3168041 0.0000926 -227.2169535 1.6368 0.6107
|
|
65.0000 -227.3186676 -227.3187026 0.0000350 -227.3180620 1.6317 0.0027
|
|
70.0000 -227.3211790 -227.3213902 0.0002112 -227.3195737 1.6316 0.0046
|
|
75.0000 -227.3272051 -227.3272937 0.0000886 -227.3241559 1.6314 0.0080
|
|
80.0000 -227.3512463 -227.3513550 0.0001087 -227.3367330 1.6307 0.0364
|
|
85.0000 -227.3534718 -227.3534822 0.0000104 -227.3527970 1.6299 0.0029
|
|
90.0000 -227.3539860 -227.3539936 0.0000076 -227.3537533 1.6299 0.0007
|
|
95.0000 -227.3543995 -227.3544052 0.0000057 -227.3541930 1.6299 0.0006
|
|
100.0000 -227.3548864 -227.3549063 0.0000199 -227.3546180 1.6298 0.0008
|
|
105.0000 -227.5019586 -227.5029815 0.0010229 -227.3914987 1.6280 0.2274
|
|
110.0000 -227.5274128 -227.5274620 0.0000492 -227.5189537 1.6215 0.0340
|
|
115.0000 -227.5281044 -227.5281047 0.0000003 -227.5279721 1.6211 0.0009
|
|
120.0000 -227.5281091 -227.5281091 0.0000000 -227.5281081 1.6211 0.0000
|
|
120.00000000000000 QUENCHING END FOR TPAR<TMIN -227.52810906527111 2.1295856441131367E-007
|