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_46.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 = 46 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: 46 4600
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main_MD> Size of nv and nvoiz: 46 4600
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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 = 46
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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> -2.9267553880917528E-002 -2.2925179248165350E-002 -1.5898506665771257E-002 initial drift of cluster / NP1 for coalescence
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init> 0.30828158695641272 0.31232850819844438 0.30171482167679370 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.6630184273839439E-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) 2.07789 1.39557 2.50656
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force_rgl> df(natom) -2.18102 0.41791 2.66723
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preparo> THERMALIZATION PROCESS AT 1165.7626816006139
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -99.079724109260368 6.3929803170386199 -105.47270442629899 6.1873570149018151E-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) -0.63928 -3.53041 -0.25915
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force_rgl> df(natom) 0.70301 -0.25666 1.71408
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -99.0820541 -105.7564859 6.6744317 -99.0827441 2.8522 1162.4226
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10.0000 -99.0833133 -106.7323802 7.6490670 -99.0830025 2.8522 1209.2033
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15.0000 -99.0805286 -105.7496102 6.6690816 -99.0830333 2.8522 1176.5366
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20.0000 -99.0815380 -106.5041806 7.4226426 -99.0827429 2.8522 1171.7809
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25.0000 -99.0849026 -104.9174358 5.8325332 -99.0830193 2.8522 1173.2225
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30.0000 -99.0844557 -105.7796226 6.6951669 -99.0829463 2.8522 1168.0504
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35.0000 -99.0814792 -105.8208601 6.7393809 -99.0827867 2.8522 1158.9761
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40.0000 -99.0833682 -107.1722300 8.0888618 -99.0829948 2.8522 1184.4836
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45.0000 -99.0808579 -105.6555550 6.5746971 -99.0827900 2.8522 1174.2390
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50.0000 -99.0848525 -106.6922552 7.6074027 -99.0829449 2.8522 1168.9307
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55.0000 -114.5728662 -114.5852269 0.0123607 -114.1068986 1.6819 16.8909
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60.0000 -115.6289688 -115.6292102 0.0002414 -115.1020936 1.6044 3.2435
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65.0000 -115.6314896 -115.6314898 0.0000002 -115.6310063 1.5632 0.0057
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70.0000 -115.6314923 -115.6314923 0.0000000 -115.6314920 1.5632 0.0000
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70.000000000000000 QUENCHING END FOR TPAR<TMIN -115.63149232828356 4.1314624625495145E-009
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