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_94.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 = 94 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: 94 9400
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main_MD> Size of nv and nvoiz: 94 9400
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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 = 94
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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> 0.14607262599790971 7.1261920619547642E-002 -5.5815138059338756E-002 initial drift of cluster / NP1 for coalescence
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init> 0.32128475635056886 0.33539925943772497 0.30756380962569208 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8781199526471401E-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) -0.80256 -1.35650 -1.02081
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force_rgl> df(natom) -0.67295 0.06500 -2.86028
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preparo> THERMALIZATION PROCESS AT 306.96626500166354
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -239.83186256758495 4.1412156070083208 -243.97307817459327 3.8063422201025754E-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) -0.37407 -0.23831 -0.19990
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force_rgl> df(natom) -0.22325 -0.21914 0.33650
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -239.8296370 -242.8323134 3.0026764 -239.8306126 1.8124 327.5351
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10.0000 -239.8294110 -243.7303490 3.9009381 -239.8308585 1.8124 328.4293
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15.0000 -239.8307002 -243.9544753 4.1237751 -239.8306893 1.8124 327.9488
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20.0000 -239.8299021 -243.9276229 4.0977208 -239.8307788 1.8124 329.7248
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25.0000 -239.8302169 -243.7176757 3.8874588 -239.8306827 1.8124 327.6222
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30.0000 -239.8304519 -243.9257958 4.0953439 -239.8307187 1.8124 327.8856
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35.0000 -239.8324135 -244.1903084 4.3578949 -239.8307458 1.8124 329.0637
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40.0000 -239.8298827 -243.8374847 4.0076020 -239.8307179 1.8124 329.9941
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45.0000 -239.8305246 -243.8274138 3.9968893 -239.8307130 1.8124 328.2195
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50.0000 -239.8285972 -243.1725411 3.3439440 -239.8307348 1.8124 327.9852
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55.0000 -248.1052083 -248.1052083 0.0000000 -247.9995328 1.4173 3.8602
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60.0000 -248.1052083 -248.1052083 0.0000000 -248.1052083 1.4122 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -248.10520834064121 1.3300774528901603E-016
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