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_91.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 = 91 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: 91 9100
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main_MD> Size of nv and nvoiz: 91 9100
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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 = 91
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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> 3.6369926650143256E-002 -1.7667301062908463E-002 6.0538955166523453E-002 initial drift of cluster / NP1 for coalescence
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init> 0.29738026830326370 0.31422861030762100 0.29838675440453616 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9621664546340153E-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) -1.67593 0.12882 -1.71081
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force_rgl> df(natom) 0.44081 0.48743 -2.04156
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preparo> THERMALIZATION PROCESS AT 333.26042672444248
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -230.63931980503938 3.6202811164711859 -234.25960092151055 3.9302154573681231E-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) -1.91019 -2.52359 -2.52102
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force_rgl> df(natom) 0.32186 -0.07312 2.12471
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -230.6385505 -234.8007308 4.1621803 -230.6385201 1.8689 352.1660
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10.0000 -230.6384025 -234.8168601 4.1784576 -230.6384433 1.8689 352.5112
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15.0000 -230.6393696 -234.8714470 4.2320774 -230.6384078 1.8689 349.0481
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20.0000 -230.6382266 -234.5624681 3.9242415 -230.6383156 1.8690 349.1504
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25.0000 -230.6399020 -235.0341841 4.3942821 -230.6385004 1.8689 351.1234
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30.0000 -230.6382267 -234.3994273 3.7612006 -230.6383391 1.8690 349.7811
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35.0000 -230.6388344 -235.2522705 4.6134361 -230.6384534 1.8689 348.7298
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40.0000 -230.6386375 -234.8443216 4.2056841 -230.6384435 1.8689 349.9156
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45.0000 -230.6396129 -234.8877799 4.2481670 -230.6383943 1.8689 351.0889
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50.0000 -230.6372804 -234.7225284 4.0852480 -230.6384166 1.8689 350.7185
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55.0000 -239.2011777 -239.2012176 0.0000399 -239.0876101 1.4513 3.8641
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60.0000 -239.2016407 -239.2016408 0.0000001 -239.2015625 1.4457 0.0005
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65.0000 -239.2016423 -239.2016423 0.0000000 -239.2016420 1.4457 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -239.20164231464432 7.0998453438491236E-008
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