67 lines
4.4 KiB
Plaintext
67 lines
4.4 KiB
Plaintext
main_MD> Reading input file
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read_input> Process type: quenching
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read_input> Input for metadynamics has been read
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read_input> Metadynamics has not been chosen.
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read_input> Reading initial positions fromtoQuench_25.xyz
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read_input> Finish reading initial positions
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read_input> Validating positions
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read_input> Initializing random number generator
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read_input> Checking program
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read_rgl> START READING FILE ../pot.pot
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read_rgl>> END READING FILE ../pot.pot
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READ_RGL>> atomic speciesAgAg imet1 4 imet2 4
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READ_RGL>> atomic radius 1.4450000999999999 1.4450000999999999
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read_rgl> PARAMETERS SELECTION
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FOR IMET1 :: Ag 4
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ECOH :: 2.9500000000000002 A :: 0.10308871000000000 QSI :: 1.1895434899999999
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p :: 10.850000000000000 q :: 3.1800000000000002
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ATOMIC RADIUS :: 1.4450000999999999
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choice_pot> values:
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frac = 0.12062503764379931 arete = 4.0870774781009569
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choice_pot> mass is== 108.00000000000000 for elem1=
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read_input> ntipo1 = 25 ntipo2 = 0
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read_input> Finish reading input
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main_MD> Allocating global variables
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main_MD> Number of outputs that will be created: 50
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main_MD> Size of nv and nvoiz: 25 2500
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main_MD> Size of nv and nvoiz: 25 2500
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main_MD> Number of time-steps (npas) = 50000
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main_MD> Number of CVs (num_cv) = 1
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main_MD> Max allowed number of atoms = 2900
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main_MD> Max number of atoms = 25
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main_MD> Consider changing parameter nsiz in module_parameters.f90 for performance
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main_MD> collvar_wanted = F
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main_MD> INPUT AND POTENTIAL FILE READING IS DONE
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main_MD> THERMALIZATION IS STARTING
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init> 7.6153223615577581E-002 -2.8654780299009700E-002 -0.24725638712213738 initial drift of cluster / NP1 for coalescence
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init> 0.46197110907272582 0.36892663201471221 0.26126100206621067 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8811862729788730E-003
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preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084
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preparo> END t=0 TIME STEP
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 3.78093 2.71574 -2.01758
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force_rgl> df(natom) -0.49121 -0.84930 -2.18819
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preparo> THERMALIZATION PROCESS AT 305.26938933448929
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -59.882228040743691 0.66363660044370909 -60.545864641187400 3.6771065917318141E-004
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preparo> END THERMALISATION ON NPAST DEFINE IN PARACLUSTER MODULE
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main_MD> Time-loop is starting for quenching
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main_MD> Now the computation of EXECUTION TIME starts
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.24166 -0.14880 -1.26101
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force_rgl> df(natom) 0.32990 0.14248 1.14962
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -59.8829507 -60.6202408 0.7372901 -59.8826028 1.6219 228.7816
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10.0000 -59.8827917 -60.6131407 0.7303490 -59.8826783 1.6219 233.8471
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15.0000 -59.8820503 -60.5021676 0.6201173 -59.8825774 1.6219 232.8744
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20.0000 -59.8820555 -60.5881294 0.7060738 -59.8826050 1.6219 233.1791
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25.0000 -59.8830329 -60.7491807 0.8661478 -59.8826197 1.6219 234.3030
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30.0000 -59.8820210 -60.5985383 0.7165173 -59.8826275 1.6219 234.7263
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35.0000 -59.8830726 -60.6813751 0.7983025 -59.8826373 1.6219 232.8274
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40.0000 -59.8819063 -60.5739947 0.6920884 -59.8825876 1.6219 229.9486
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45.0000 -59.8822984 -60.6167747 0.7344763 -59.8826116 1.6219 233.4023
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50.0000 -59.8823996 -60.6978297 0.8154301 -59.8825468 1.6219 234.0603
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55.0000 -61.4315701 -61.4315701 0.0000000 -61.4075401 1.4436 2.8239
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60.0000 -61.4315704 -61.4315704 0.0000000 -61.4315704 1.4408 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -61.431570387276047 2.4902143370386254E-010
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