68 lines
4.5 KiB
Plaintext
68 lines
4.5 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_66.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 = 66 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: 66 6600
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main_MD> Size of nv and nvoiz: 66 6600
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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 = 66
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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> 0.17314198768608519 5.3061632460242196E-002 -8.8857669345502710E-002 initial drift of cluster / NP1 for coalescence
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init> 0.31249212789215997 0.33482669597779885 0.26695723763833079 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9206029980480502E-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) 0.11559 -0.37703 -3.12743
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force_rgl> df(natom) -1.45281 0.75855 -0.72666
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preparo> THERMALIZATION PROCESS AT 321.22906861168752
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -165.62569621706567 2.1999534112600903 -167.82564962832575 3.7967165208374246E-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) 1.28721 0.68899 0.02806
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force_rgl> df(natom) 1.81321 1.50654 2.41849
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -165.6277356 -168.5746176 2.9468820 -165.6266526 1.7802 318.2140
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10.0000 -165.6269832 -168.4694682 2.8424850 -165.6268084 1.7802 323.5077
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15.0000 -165.6254875 -168.3714987 2.7460112 -165.6268665 1.7802 324.1914
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20.0000 -165.6267783 -168.2265967 2.5998184 -165.6268823 1.7802 321.9761
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25.0000 -165.6266781 -168.3498157 2.7231376 -165.6267954 1.7802 322.3957
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30.0000 -165.6287280 -168.6834160 3.0546880 -165.6267996 1.7802 320.3053
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35.0000 -165.6258876 -168.2269605 2.6010729 -165.6268647 1.7802 323.8333
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40.0000 -165.6263443 -168.1641752 2.5378308 -165.6268190 1.7802 322.0055
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45.0000 -165.6258943 -168.1960403 2.5701460 -165.6268268 1.7802 322.7499
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50.0000 -165.6265309 -168.4509725 2.8244416 -165.6267985 1.7802 321.9611
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55.0000 -171.3127299 -171.3127306 0.0000007 -171.2432673 1.4363 3.7294
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60.0000 -171.3127406 -171.3127406 0.0000000 -171.3127386 1.4320 0.0000
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65.0000 -171.3127407 -171.3127407 0.0000000 -171.3127407 1.4320 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -171.31274069572558 7.2125262562455670E-009
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