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_89.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 = 89 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: 89 8900
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main_MD> Size of nv and nvoiz: 89 8900
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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 = 89
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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> 1.6064530188580457E-002 -1.6994396653854830E-002 7.0828706567645200E-002 initial drift of cluster / NP1 for coalescence
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init> 0.28526495287234938 0.31643194744616632 0.29951867681208244 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8315092136919719E-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) -0.29207 0.26415 1.57676
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force_rgl> df(natom) 0.32330 -0.69607 0.35141
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preparo> THERMALIZATION PROCESS AT 288.96793833118744
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -226.69902259706078 3.5431767446581905 -230.24219934171896 3.7826702941286852E-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) 0.63650 -0.55113 0.45822
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force_rgl> df(natom) -0.76576 -0.12301 -0.24146
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -226.6979803 -230.2231942 3.5252139 -226.6987007 1.7985 310.0243
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10.0000 -226.7000109 -230.7059239 4.0059129 -226.6988452 1.7985 310.5694
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15.0000 -226.6980875 -230.2312031 3.5331155 -226.6988601 1.7985 311.2726
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20.0000 -226.6994162 -230.3247635 3.6253473 -226.6989614 1.7985 311.4250
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25.0000 -226.6987666 -230.2879342 3.5891676 -226.6989326 1.7985 311.2121
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30.0000 -226.6992899 -230.4586402 3.7593503 -226.6989026 1.7985 311.0842
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35.0000 -226.6982032 -230.0150456 3.3168424 -226.6987539 1.7985 310.4712
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40.0000 -226.6988284 -230.2388833 3.5400550 -226.6988185 1.7985 310.4786
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45.0000 -226.6991204 -230.4440662 3.7449458 -226.6987339 1.7985 308.9690
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50.0000 -226.6985049 -230.2182365 3.5197316 -226.6990073 1.7985 310.6122
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55.0000 -234.0573757 -234.0573757 0.0000000 -233.9789881 1.4333 3.2589
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60.0000 -234.0573757 -234.0573757 0.0000000 -234.0573757 1.4294 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -234.05737565333590 1.9160400603430903E-016
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