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_31.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 = 31 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: 31 3100
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main_MD> Size of nv and nvoiz: 31 3100
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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 = 31
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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> 2.7594715638850135E-002 -0.15692738511420259 -0.14627581754675661 initial drift of cluster / NP1 for coalescence
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init> 0.33975734570274285 0.36317180558980972 0.33428521756291341 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8627126377858338E-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) 1.51149 0.49639 1.61469
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force_rgl> df(natom) -1.83063 -0.09932 -0.41674
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preparo> THERMALIZATION PROCESS AT 302.03921919868844
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -73.829111138921178 2.1356683720486616 -75.964779510969834 3.9612804148256195E-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) -0.73942 0.45260 -0.14327
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force_rgl> df(natom) -0.79453 -1.49026 -1.50471
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -73.8276125 -75.5951609 1.7675484 -73.8267627 1.7858 413.3977
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10.0000 -73.8270925 -75.5358151 1.7087226 -73.8266933 1.7859 414.8697
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15.0000 -73.8257899 -75.1601689 1.3343789 -73.8266320 1.7859 417.3961
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20.0000 -73.8263183 -75.4034395 1.5771212 -73.8266109 1.7859 413.0362
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25.0000 -73.8266126 -75.5162009 1.6895883 -73.8266761 1.7859 415.4336
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30.0000 -73.8256354 -75.4399089 1.6142735 -73.8266792 1.7859 417.9862
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35.0000 -73.8272870 -75.3752411 1.5479542 -73.8266862 1.7859 412.4695
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40.0000 -73.8270199 -75.4761436 1.6491237 -73.8267164 1.7859 403.6226
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45.0000 -73.8272182 -75.6073177 1.7800995 -73.8267028 1.7859 411.4008
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50.0000 -73.8265454 -75.3483864 1.5218410 -73.8266721 1.7859 406.4666
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55.0000 -77.1704446 -77.1704564 0.0000118 -77.1119442 1.4529 4.9639
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60.0000 -77.1705597 -77.1705599 0.0000001 -77.1705378 1.4470 0.0005
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65.0000 -77.1705617 -77.1705617 0.0000000 -77.1705611 1.4470 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -77.170561674134419 1.9345566160179849E-006
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