72 lines
4.9 KiB
Plaintext
72 lines
4.9 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_97.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 = 97 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: 97 9700
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main_MD> Size of nv and nvoiz: 97 9700
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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 = 97
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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> 2.7548275603354894E-002 -2.1819837162372013E-002 5.6081957616630006E-002 initial drift of cluster / NP1 for coalescence
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init> 0.30539135341204998 0.31474648268737093 0.29738724730910510 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.6740161484599210E-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) -1.29618 2.47245 1.04912
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force_rgl> df(natom) 7.14275 2.03331 1.25530
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preparo> THERMALIZATION PROCESS AT 1166.0451828924731
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -217.33253471451494 15.624463290610667 -232.95699800512560 6.8483561543334378E-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) -1.27327 -1.03052 0.06813
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force_rgl> df(natom) 0.05694 0.16169 -0.39793
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -217.3270152 -231.8699845 14.5429693 -217.3259337 3.2601 1123.1170
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10.0000 -217.3221310 -230.7339062 13.4117752 -217.3255798 3.2601 1115.0240
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15.0000 -217.3240624 -231.9425828 14.6185205 -217.3257600 3.2601 1135.9833
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20.0000 -217.3200334 -231.7661434 14.4461101 -217.3257436 3.2601 1131.5624
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25.0000 -217.3279075 -231.3324615 14.0045540 -217.3259042 3.2601 1124.1933
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30.0000 -217.3274156 -230.7988570 13.4714414 -217.3256047 3.2601 1130.5766
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35.0000 -217.3275212 -230.0727979 12.7452768 -217.3260723 3.2601 1142.4026
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40.0000 -217.3251852 -229.8763333 12.5511481 -217.3252684 3.2601 1105.8619
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45.0000 -217.3295663 -231.8729926 14.5434263 -217.3259559 3.2601 1131.4580
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50.0000 -217.3277893 -231.5822148 14.2544254 -217.3262040 3.2600 1162.8727
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55.0000 -251.2719414 -251.2828901 0.0109487 -249.2690796 1.7470 21.4309
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60.0000 -252.2747187 -252.2758495 0.0011307 -251.6936479 1.6321 1.5318
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65.0000 -252.2932518 -252.2932851 0.0000333 -252.2882056 1.6040 0.0226
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70.0000 -252.2948989 -252.2949105 0.0000115 -252.2941506 1.6037 0.0023
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75.0000 -252.2952823 -252.2952861 0.0000038 -252.2951570 1.6036 0.0005
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80.0000 -252.2953273 -252.2953277 0.0000004 -252.2953128 1.6036 0.0001
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85.0000 -252.2953345 -252.2953346 0.0000001 -252.2953319 1.6036 0.0000
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85.000000000000000 QUENCHING END FOR TPAR<TMIN -252.29533451726348 4.2026588393833179E-006
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