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_58.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 = 58 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: 58 5800
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main_MD> Size of nv and nvoiz: 58 5800
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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 = 58
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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> 4.5852472010595152E-003 -0.11834822111154583 -0.10324957095454751 initial drift of cluster / NP1 for coalescence
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init> 0.36603880881067730 0.34213114655775745 0.33860934028276152 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8688908061180978E-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) 0.05072 0.94676 -1.67379
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force_rgl> df(natom) 1.20207 0.37777 -0.87154
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preparo> THERMALIZATION PROCESS AT 302.27208679963502
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -145.14844681643203 2.0532094732584563 -147.20165628969048 3.7147158373769529E-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) -0.88698 -2.02562 -1.24447
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force_rgl> df(natom) -0.34411 -0.75237 -0.25391
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -145.1492320 -147.5632396 2.4140076 -145.1484172 1.7320 315.8204
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10.0000 -145.1482360 -147.3461035 2.1978675 -145.1483635 1.7320 316.4549
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15.0000 -145.1484559 -147.5033481 2.3548922 -145.1484789 1.7320 317.1326
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20.0000 -145.1492666 -147.7088167 2.5595501 -145.1485296 1.7320 318.4228
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25.0000 -145.1493542 -147.5275132 2.3781590 -145.1485600 1.7320 315.5859
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30.0000 -145.1479432 -147.4611130 2.3131699 -145.1484045 1.7320 317.0785
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35.0000 -145.1488814 -147.5215529 2.3726714 -145.1485304 1.7320 317.1553
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40.0000 -145.1486341 -147.3787776 2.2301434 -145.1484848 1.7320 318.5820
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45.0000 -145.1485301 -147.5989487 2.4504186 -145.1484296 1.7320 316.3854
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50.0000 -145.1487062 -147.6773314 2.5286252 -145.1484939 1.7320 317.9660
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55.0000 -150.0506046 -150.0506046 0.0000000 -149.9956414 1.4085 3.4609
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60.0000 -150.0506046 -150.0506046 0.0000000 -150.0506046 1.4048 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -150.05060463428552 2.2106750933891239E-024
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