69 lines
4.6 KiB
Plaintext
69 lines
4.6 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_41.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 = 41 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: 41 4100
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main_MD> Size of nv and nvoiz: 41 4100
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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 = 41
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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> -9.0540981642925681E-004 -3.2519877804478022E-002 1.7736953172839780E-002 initial drift of cluster / NP1 for coalescence
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init> 0.31904085628943946 0.30291090659932823 0.29639075501771539 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.7654351207798372E-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) -0.85495 0.60240 2.41800
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force_rgl> df(natom) 7.30782 4.87555 -3.02935
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preparo> THERMALIZATION PROCESS AT 1229.5182746573748
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -85.485195527525434 7.7330621318008257 -93.218257659326255 6.4736762955127584E-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) -1.59882 0.62451 1.08890
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force_rgl> df(natom) -3.69447 -8.67010 -1.64664
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -85.4835548 -92.1775909 6.6940360 -85.4829048 2.9829 1271.7445
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10.0000 -85.4817703 -92.5201926 7.0384223 -85.4832225 2.9829 1301.7716
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15.0000 -85.4915967 -93.0696197 7.5780231 -85.4834448 2.9828 1319.2557
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20.0000 -85.4802268 -92.7154241 7.2351973 -85.4833713 2.9828 1332.1383
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25.0000 -85.4817514 -92.6850991 7.2033476 -85.4833398 2.9828 1328.1556
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30.0000 -85.4826997 -93.9138266 8.4311269 -85.4832515 2.9829 1319.4221
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35.0000 -85.4859331 -92.7666967 7.2807636 -85.4838165 2.9828 1378.3425
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40.0000 -85.4833148 -92.5678909 7.0845762 -85.4833886 2.9828 1314.1654
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45.0000 -85.4850725 -93.4717371 7.9866646 -85.4833471 2.9828 1348.4628
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50.0000 -85.4839632 -92.9364996 7.4525364 -85.4835333 2.9828 1378.5126
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55.0000 -102.9482557 -102.9498069 0.0015512 -101.9121652 1.6011 26.4927
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60.0000 -103.0627475 -103.0650812 0.0023337 -103.0027332 1.5094 0.4988
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65.0000 -103.0804419 -103.0804419 0.0000000 -103.0791923 1.5030 0.0509
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70.0000 -103.0804419 -103.0804419 0.0000000 -103.0804419 1.5029 0.0000
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70.000000000000000 QUENCHING END FOR TPAR<TMIN -103.08044194742239 8.3351803604128470E-016
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