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_70.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 = 70 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: 70 7000
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main_MD> Size of nv and nvoiz: 70 7000
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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 = 70
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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> 2.2388554414818886E-002 -1.4623695044033777E-002 4.1127240428423507E-002 initial drift of cluster / NP1 for coalescence
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init> 0.28722453663131431 0.32346065976425969 0.30927679898530608 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.7739604651195958E-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) -2.17085 -0.53599 -1.34284
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force_rgl> df(natom) 0.61508 -0.66899 -0.95563
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preparo> THERMALIZATION PROCESS AT 272.28485133891502
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -176.83467931360391 2.8360871773144329 -179.67076649091834 3.7099033259047325E-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) 1.32254 0.54498 0.15667
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force_rgl> df(natom) 2.27144 2.34089 0.72371
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -176.8343463 -179.5850968 2.7507505 -176.8343575 1.7466 312.0690
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10.0000 -176.8343379 -179.5754932 2.7411553 -176.8343221 1.7466 311.3293
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15.0000 -176.8347476 -179.7962037 2.9614561 -176.8344759 1.7466 312.2105
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20.0000 -176.8328561 -179.2021324 2.3692763 -176.8343821 1.7466 310.2594
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25.0000 -176.8340079 -179.6340590 2.8000511 -176.8343334 1.7466 311.2758
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30.0000 -176.8349501 -179.7455247 2.9105746 -176.8343696 1.7466 311.0396
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35.0000 -176.8340314 -179.6537879 2.8197565 -176.8344067 1.7466 311.7020
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40.0000 -176.8341645 -179.7229416 2.8887771 -176.8344095 1.7466 310.5415
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45.0000 -176.8350691 -179.7759634 2.9408943 -176.8344074 1.7466 312.4952
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50.0000 -176.8340621 -179.6228441 2.7887820 -176.8343734 1.7466 311.5487
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55.0000 -182.4361295 -182.4361295 0.0000000 -182.3673772 1.4208 3.3656
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60.0000 -182.4361295 -182.4361295 0.0000000 -182.4361295 1.4168 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -182.43612947937936 3.6377611910019442E-018
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