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_64.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 = 64 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: 64 6400
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main_MD> Size of nv and nvoiz: 64 6400
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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 = 64
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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> 0.17022212909137835 3.0981904954082040E-002 -0.10368760997908311 initial drift of cluster / NP1 for coalescence
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init> 0.32177870744400838 0.32865415578512330 0.26591908822157195 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9295848225589101E-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) 0.39426 -1.07796 0.89233
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force_rgl> df(natom) 1.55824 1.87002 -0.42966
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preparo> THERMALIZATION PROCESS AT 322.99425128507824
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -159.90193283118785 2.3070070660667259 -162.20893989725457 3.8606080484376339E-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) 1.49116 0.87245 0.27349
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force_rgl> df(natom) 0.58001 -2.01691 -1.32452
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -159.9039713 -163.0078319 3.1038606 -159.9031603 1.8061 342.7198
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10.0000 -159.9024697 -162.4970337 2.5945639 -159.9032284 1.8060 345.6656
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15.0000 -159.9008216 -162.2590886 2.3582669 -159.9033531 1.8060 353.8184
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20.0000 -159.9037211 -163.0982196 3.1944985 -159.9032891 1.8060 351.0569
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25.0000 -159.9031379 -162.4316441 2.5285062 -159.9034291 1.8060 351.3567
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30.0000 -159.9026477 -162.7793970 2.8767493 -159.9033995 1.8060 349.1779
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35.0000 -159.9031478 -162.9505658 3.0474181 -159.9034337 1.8060 350.1589
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40.0000 -159.9030768 -163.0660521 3.1629753 -159.9032894 1.8060 353.1997
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45.0000 -159.9030831 -162.6640343 2.7609512 -159.9034092 1.8060 350.8792
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50.0000 -159.9026404 -162.9431426 3.0405022 -159.9034327 1.8060 350.4764
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55.0000 -165.9642467 -165.9642467 0.0000000 -165.8939340 1.4316 3.8575
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60.0000 -165.9642467 -165.9642467 0.0000000 -165.9642467 1.4272 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -165.96424667545378 2.5288814610594549E-012
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