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_62.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 = 62 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: 62 6200
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main_MD> Size of nv and nvoiz: 62 6200
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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 = 62
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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> 2.3849987233936124E-002 -0.11196205373707564 -0.11108108445583045 initial drift of cluster / NP1 for coalescence
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init> 0.35179228618245056 0.33836246399000874 0.33313184619655717 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8873039680639251E-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) -0.15241 2.07495 0.02089
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force_rgl> df(natom) -2.67128 -2.03730 -1.03793
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preparo> THERMALIZATION PROCESS AT 308.38300212941283
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -154.23120175442142 2.9433027968229606 -157.17450455124438 3.9090495359963331E-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) -0.44454 0.45660 -0.41413
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force_rgl> df(natom) 0.44156 0.23305 -0.40350
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -154.2317459 -157.1986241 2.9668782 -154.2308509 1.8302 361.1030
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10.0000 -154.2320438 -157.3276474 3.0956036 -154.2308669 1.8302 355.1151
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15.0000 -154.2301175 -156.9793711 2.7492536 -154.2309673 1.8301 355.3042
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20.0000 -154.2313999 -157.0444368 2.8130369 -154.2308482 1.8302 353.6592
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25.0000 -154.2303729 -156.7302433 2.4998704 -154.2308736 1.8301 367.0157
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30.0000 -154.2298687 -157.2061603 2.9762916 -154.2308977 1.8301 361.8592
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35.0000 -154.2310999 -157.2293435 2.9982435 -154.2309457 1.8301 372.4874
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40.0000 -154.2303810 -157.0731966 2.8428156 -154.2310407 1.8301 378.2905
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45.0000 -154.2315022 -156.9572079 2.7257057 -154.2310558 1.8301 370.3914
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50.0000 -154.2308788 -157.0850165 2.8541378 -154.2310639 1.8301 374.0519
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55.0000 -160.5848177 -160.5848213 0.0000037 -160.4920462 1.4305 4.6783
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60.0000 -160.5848681 -160.5848681 0.0000000 -160.5848619 1.4245 0.0001
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65.0000 -160.5848681 -160.5848681 0.0000000 -160.5848681 1.4245 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -160.58486811168086 5.8053913626002607E-012
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