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_16.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 = 16 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: 16 1600
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main_MD> Size of nv and nvoiz: 16 1600
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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 = 16
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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> -0.11273599670635548 1.5418427588066663E-002 5.0149228899343257E-003 initial drift of cluster / NP1 for coalescence
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init> 0.41789805628362547 0.34132905066584646 0.24341205991666728 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.5947229105317566E-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) -0.65349 -1.50263 -2.17914
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force_rgl> df(natom) -2.74663 -5.81184 13.81162
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preparo> THERMALIZATION PROCESS AT 1121.5608447905536
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -32.392345394796457 0.92097297477606022 -33.313318369572521 5.6018358850129469E-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) 0.98040 -0.11930 1.12134
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force_rgl> df(natom) 0.42511 1.25103 -0.88575
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -32.3931787 -34.5083487 2.1151699 -32.3935053 2.3319 1012.6476
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10.0000 -32.3906688 -34.3972709 2.0066020 -32.3937458 2.3318 1037.6215
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15.0000 -32.3949370 -34.6818189 2.2868820 -32.3935617 2.3319 1023.2312
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20.0000 -32.3927966 -34.3678722 1.9750755 -32.3937170 2.3318 1062.6411
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25.0000 -32.3950369 -34.2147964 1.8197595 -32.3938260 2.3318 1117.0133
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30.0000 -32.3923154 -33.3743141 0.9819987 -32.3936396 2.3319 1039.9460
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35.0000 -32.3940282 -34.6241222 2.2300940 -32.3935293 2.3319 981.0606
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40.0000 -32.3961051 -35.4687495 3.0726444 -32.3935693 2.3319 1029.2866
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45.0000 -32.3979896 -35.0864426 2.6884530 -32.3936026 2.3319 1013.9608
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50.0000 -32.3984089 -35.0803313 2.6819225 -32.3935846 2.3319 1079.3702
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55.0000 -37.7368356 -37.7785193 0.0416837 -37.4730663 1.5319 19.4857
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60.0000 -37.9717576 -37.9717585 0.0000009 -37.9528159 1.4563 2.2469
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65.0000 -37.9717778 -37.9717778 0.0000000 -37.9717755 1.4534 0.0003
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70.0000 -37.9717778 -37.9717778 0.0000000 -37.9717778 1.4534 0.0000
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70.000000000000000 QUENCHING END FOR TPAR<TMIN -37.971777807946964 3.5794997948343768E-012
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