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_25.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 = 25 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: 25 2500
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main_MD> Size of nv and nvoiz: 25 2500
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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 = 25
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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> -8.1005980901258282E-002 -3.7117963880930914E-003 5.1608895767911632E-002 initial drift of cluster / NP1 for coalescence
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init> 0.32016392104097585 0.34980501121955193 0.25266144773098553 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.7730806821967781E-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) 1.91312 -1.71743 2.78637
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force_rgl> df(natom) -1.56804 -1.10072 2.08337
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preparo> THERMALIZATION PROCESS AT 1238.0734162073622
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -53.818479229795415 2.9432460694454101 -56.761725299240823 5.3043669023692644E-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) -0.02821 -1.12929 -2.39345
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force_rgl> df(natom) -2.10083 -0.88646 -1.08313
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -53.8185522 -57.3474488 3.5288966 -53.8182552 2.3312 1009.6390
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10.0000 -53.8183759 -56.9388272 3.1204513 -53.8182079 2.3312 1004.9710
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15.0000 -53.8215716 -57.5316070 3.7100354 -53.8182945 2.3312 1000.1604
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20.0000 -53.8194600 -57.5697007 3.7502407 -53.8182975 2.3312 1039.3577
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25.0000 -53.8197149 -57.2067603 3.3870455 -53.8184191 2.3312 1036.7425
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30.0000 -53.8192226 -56.9736565 3.1544339 -53.8185062 2.3312 1044.1373
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35.0000 -53.8178010 -57.0657635 3.2479626 -53.8182960 2.3312 1024.0563
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40.0000 -53.8160643 -57.4674287 3.6513643 -53.8181800 2.3312 1011.0032
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45.0000 -53.8164637 -57.1783043 3.3618407 -53.8182280 2.3312 998.4397
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50.0000 -53.8182989 -56.7376872 2.9193883 -53.8181747 2.3312 946.7722
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55.0000 -60.8227712 -60.8227713 0.0000001 -60.6122912 1.5366 17.4193
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60.0000 -60.8227716 -60.8227716 0.0000000 -60.8227716 1.5120 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -60.822771584791774 1.1087843311260097E-012
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