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_24.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 = 24 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: 24 2400
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main_MD> Size of nv and nvoiz: 24 2400
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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 = 24
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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> -6.9635625476709137E-002 6.9169373837757080E-003 4.3409045256953029E-002 initial drift of cluster / NP1 for coalescence
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init> 0.33027195985566882 0.36155597048053512 0.26150806934305820 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8377922826218092E-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) -3.83670 -1.30658 -0.70454
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force_rgl> df(natom) 0.01570 -0.81271 -1.46046
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preparo> THERMALIZATION PROCESS AT 293.10101467361164
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -57.100625226332781 0.69101537497764542 -57.791640601310426 3.7412920442691047E-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) 0.42121 0.29297 0.44769
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force_rgl> df(natom) -0.09268 -0.69616 0.00602
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -57.1006535 -57.8871507 0.7864972 -57.1007191 1.6465 257.2318
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10.0000 -57.1001742 -57.7815959 0.6814217 -57.1008671 1.6465 259.5518
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15.0000 -57.1009980 -58.1033764 1.0023783 -57.1007909 1.6465 262.0735
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20.0000 -57.1001621 -57.8429437 0.7427815 -57.1008636 1.6465 264.4349
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25.0000 -57.1006643 -57.8548190 0.7541547 -57.1008378 1.6465 265.8126
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30.0000 -57.1002490 -57.9020061 0.8017571 -57.1007954 1.6465 261.0636
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35.0000 -57.1003964 -57.7109806 0.6105842 -57.1007812 1.6465 257.7137
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40.0000 -57.1009633 -57.9842565 0.8832932 -57.1007862 1.6465 258.3168
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45.0000 -57.1011122 -57.9486744 0.8475622 -57.1008353 1.6465 260.6814
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50.0000 -57.1012271 -58.0138758 0.9126487 -57.1008272 1.6465 260.7750
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55.0000 -58.8096945 -58.8096945 0.0000000 -58.7838936 1.4442 2.8321
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60.0000 -58.8096945 -58.8096945 0.0000000 -58.8096945 1.4411 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -58.809694484004524 3.3475076443880236E-022
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