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_47.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 = 47 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: 47 4700
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main_MD> Size of nv and nvoiz: 47 4700
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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 = 47
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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> 0.14428108703347389 1.8692592278778997E-002 -0.13991376256178981 initial drift of cluster / NP1 for coalescence
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init> 0.33390053000675968 0.30827794952079768 0.28507629945936969 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.7707084725314005E-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) 0.74568 -0.55894 0.52026
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force_rgl> df(natom) -0.28558 0.11721 0.94994
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preparo> THERMALIZATION PROCESS AT 271.37778888394485
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -116.88710648685792 1.4167707800162745 -118.30387726687420 3.6211316313856224E-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) -0.30790 -0.04053 -0.38211
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force_rgl> df(natom) 0.96832 -0.66464 0.66623
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -116.8880856 -118.5693000 1.6812144 -116.8880075 1.6710 262.3260
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10.0000 -116.8866859 -118.3184022 1.4317163 -116.8879625 1.6710 263.6684
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15.0000 -116.8878837 -118.2352308 1.3473471 -116.8878774 1.6710 260.6937
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20.0000 -116.8877590 -118.4650503 1.5772913 -116.8879464 1.6710 254.6349
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25.0000 -116.8882137 -118.6002556 1.7120419 -116.8879069 1.6710 262.5229
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30.0000 -116.8878342 -118.4910306 1.6031964 -116.8879096 1.6710 260.3529
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35.0000 -116.8878640 -118.4292567 1.5413927 -116.8880213 1.6710 262.2286
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40.0000 -116.8876353 -118.5763196 1.6886843 -116.8878877 1.6710 262.0679
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45.0000 -116.8876716 -118.5804659 1.6927943 -116.8879368 1.6710 261.9748
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50.0000 -116.8877579 -118.3331350 1.4453771 -116.8880033 1.6710 262.6229
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55.0000 -120.1410294 -120.1410294 0.0000000 -120.0931878 1.4249 3.0646
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60.0000 -120.1410294 -120.1410294 0.0000000 -120.1410294 1.4212 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -120.14102936404342 1.5956061801550331E-015
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