71 lines
4.8 KiB
Plaintext
71 lines
4.8 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_70.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 = 70 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: 70 7000
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main_MD> Size of nv and nvoiz: 70 7000
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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 = 70
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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> 2.2388554414818886E-002 -1.4623695044033777E-002 4.1127240428423507E-002 initial drift of cluster / NP1 for coalescence
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init> 0.28722453663131431 0.32346065976425969 0.30927679898530608 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.8336962997713316E-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) -0.41502 0.09638 2.80669
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force_rgl> df(natom) 2.06298 -1.89302 -0.45152
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preparo> THERMALIZATION PROCESS AT 1271.6600199894372
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -146.58948115760845 13.245462091853122 -159.83494324946156 7.4851664770880539E-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) 1.15119 2.75963 -1.32152
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force_rgl> df(natom) -1.56018 3.13145 0.06918
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -146.5810371 -160.7247987 14.1437616 -146.5847249 3.5275 1487.4914
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10.0000 -146.5828368 -158.4018195 11.8189827 -146.5850191 3.5275 1496.5577
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15.0000 -146.5810394 -158.0943813 11.5133419 -146.5849102 3.5275 1465.4001
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20.0000 -146.5850503 -161.4383657 14.8533153 -146.5851237 3.5275 1505.4714
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25.0000 -146.5808998 -159.7729911 13.1920913 -146.5846821 3.5275 1462.8515
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30.0000 -146.5840760 -160.9223051 14.3382292 -146.5851322 3.5275 1507.3983
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35.0000 -146.5793509 -158.8635386 12.2841877 -146.5850326 3.5275 1494.2037
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40.0000 -146.5890417 -162.2553052 15.6662635 -146.5849215 3.5275 1499.4512
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45.0000 -146.5845064 -160.6001953 14.0156889 -146.5851282 3.5275 1545.1008
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50.0000 -146.5895433 -160.5208310 13.9312877 -146.5845595 3.5276 1485.7091
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55.0000 -179.6381876 -179.6391647 0.0009771 -177.9877178 1.6787 27.7693
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60.0000 -179.7024688 -179.7034708 0.0010020 -179.6661014 1.5799 0.1396
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65.0000 -179.7334681 -179.7339159 0.0004478 -179.7214446 1.5766 0.0611
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70.0000 -179.7394864 -179.7394950 0.0000087 -179.7383384 1.5756 0.0108
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75.0000 -179.7395449 -179.7395449 0.0000000 -179.7395348 1.5755 0.0001
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80.0000 -179.7395452 -179.7395452 0.0000000 -179.7395452 1.5755 0.0000
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80.000000000000000 QUENCHING END FOR TPAR<TMIN -179.73954521996382 2.9270727339551090E-008
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