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_89.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 = 89 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: 89 8900
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main_MD> Size of nv and nvoiz: 89 8900
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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 = 89
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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> 0.14112485352192661 7.4944414306999455E-002 -5.4181612287949196E-002 initial drift of cluster / NP1 for coalescence
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init> 0.31993119457870400 0.33954429972347261 0.29992194706084008 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8093466611041273E-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) -1.92161 -1.14898 0.77956
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force_rgl> df(natom) -0.32956 -2.26154 -0.92246
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preparo> THERMALIZATION PROCESS AT 283.58068709884259
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -227.61833139611625 3.1916267461726542 -230.80995814228891 3.6903090299107716E-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) 1.26216 -0.94034 -0.69475
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force_rgl> df(natom) -0.82370 -2.93048 -2.97105
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -227.6201330 -230.8750888 3.2549558 -227.6204216 1.7523 283.9158
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10.0000 -227.6201039 -230.7330130 3.1129091 -227.6204803 1.7523 283.6021
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15.0000 -227.6202149 -230.8309950 3.2107801 -227.6204652 1.7523 282.9107
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20.0000 -227.6192820 -230.5759364 2.9566544 -227.6203704 1.7523 282.8354
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25.0000 -227.6194029 -230.6340190 3.0146161 -227.6205141 1.7523 283.3102
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30.0000 -227.6209243 -231.0234150 3.4024907 -227.6204462 1.7523 283.6523
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35.0000 -227.6201440 -230.9296683 3.3095243 -227.6204666 1.7523 282.8560
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40.0000 -227.6204658 -231.0573889 3.4369231 -227.6205021 1.7523 284.5192
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45.0000 -227.6204184 -230.8769291 3.2565106 -227.6204398 1.7523 282.6495
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50.0000 -227.6211396 -231.0713052 3.4501656 -227.6204458 1.7523 283.3288
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55.0000 -234.2698060 -234.2698060 0.0000000 -234.1942599 1.4225 2.9378
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60.0000 -234.2698060 -234.2698060 0.0000000 -234.2698060 1.4187 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -234.26980597437168 1.0502314550457004E-013
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