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averaging of output
...case ( id(blist(bindex(i))) + id(blist(bindex(i)+1)) + & id(blist(bindex(i)+2)) ) case (6) write(logfile,*)'[Si,Si,Si] three-bridged oxygen' ntbo1 = ntbo1 + 1 case (7) write(logfile,*)'[Si,Si,Al] three-bridged oxygen'... -
DATA_CONVERSION TO ANOTHER FORMAT
...!CASL Program to convert a DL-POLY2 HISTORY file (formatted) into a Configuration file for PotFit. IMPLICIT DOUBLE PRECISION(A-H,O-Z) CHARACTER*60 TITLE,TIMESTEP,ATITLE open(5,file='bn_input') OPEN (UNIT=7, FILE="Config_1") OPEN (UNIT=8, FILE="Config_2") OPEN (UNIT=9, FILE="Config_3") OPEN... -
numbers that can differentiate uniquely between the combinations
[/[! Assign Si = 3**0 = 1, Al = 3**1 = 3 and unknown metals 3**2 = 9 ! then we can identify pairs and triads easily without ordering ! [Si,Si] = 3**0 + 3**0 = 1 + 1 = 2 ! [Si,Al] = [Al,Si] = 1 + 3 = 4 ! [Al,Al] = 3 + 3 = 6 ! [U,U] = 9 + 9 = 18 ! [Al,U] = 3 + 9 = 12 ! [Si,U] = 1 + 9 = 10 ... -
numbers that can differentiate uniquely between the combinations
[/[! Assign Si = 3**0 = 1, Al = 3**1 = 3 and unknown metals 3**2 = 9 ! then we can identify pairs and triads easily without ordering ! [Si,Si] = 3**0 + 3**0 = 1 + 1 = 2 ! [Si,Al] = [Al,Si] = 1 + 3 = 4 ! [Al,Al] = 3 + 3 = 6 ! [U,U] = 9 + 9 = 18 ! [Al,U] = 3 + 9 = 12 ! [Si,U] = 1 + 9 = 10 ... -
numbers that can differentiate uniquely between the combinations
...combination at a later part of the code. Now I want to assign unique numbers to Ca and Mg and use them as shown below in the code [! Assign Si = 3**0 = 1, Al = 3**1 = 3 and unknown metals 3**2 = 9 ! then we can identify pairs and triads easily without ordering ! [Si,Si] = 3**0 + 3**0 = 1 +... -
numbers that can differentiate uniquely between the combinations
Hi microm I atoms which are not bonded,I put them in a box,then I run an MD simulation,they react and form bonds, I know the likes bonds. I have already observed them using my other code. I also abserved the formation of triads Si-Al-Mg forming in my system. Now there is a competion between Mg... -
numbers that can differentiate uniquely between the combinations
Hi gsal Yes its combination of 3 atoms because im interested in bonding angles, bond lengths, and other short range order properties which takes place between 2 to 3 atoms. I raised the issue of chain because microm suggestion gave an idea that I can also look at how long the chains are, which... -
numbers that can differentiate uniquely between the combinations
just for interest is it possible to work out the combination in advance because of systems with varrying number of atoms one of them is 2377 atoms = N" Sorry for this! I meant system size made up of 2377 atoms,with 5 atom types. -
numbers that can differentiate uniquely between the combinations
Thanks a lot guys With these Ideas I can also be able to work out how long my Si and Al polymer chains. I like the most mikrom Idea.But one more question just for interest is it possible to work out the combination in advance because of systems with varrying number of atoms one of them is 2377... -
numbers that can differentiate uniquely between the combinations
Thanks Salgerman Can you illustrate with an example so that I can see your approach for example demonstrate using this statement.If you are interested in combining any 3 atoms at a time, you can assign them numbers that are powers of 3; with the limitation that every atom can only appear 2... -
numbers that can differentiate uniquely between the combinations
...assign atom name but my code wont be efficient and it will have many if statements.My assignments are shown in the code below. [! Assign Si = 3**0 = 1, Al = 3**1 = 3 and unknown metals U = 3**2 = 9 ! then we can identify pairs and triads easily without ordering ! [Si,Si] = 3**0 + 3**0 = 1... -
Code last bits
Hi XWB I want this pattern 1-4. Let me try it. Regards Lehloks -
Code last bits
Thanks a lot XWB I this think this is an elegant way of doing it,I assume atname(k),atname(nat) are general statements I thing I should replace them with atname(1) = 'Si' as an example and shell k replace it with shell 1 ,correct me if im wrong. Then that will take care of bonding between atom... -
Code last bits
...[ atname(1) = 'Si' atname(2) = 'Al' atname(3) = 'O' shell(1) = 2.275d0 shell(2) = 2.475d0 write(9,*)' Start Frame ',iconf,atname(1),atname(3) do i = 1,natms if (atmnam(i) .eq. atname(1)) then do j = 1,natms... -
Binning subroutine
...by example how to this on this code help will be much appreciated as I would like to use it in other codes in future. [/ program adist c********************************************************************* c c routine to calculate angle distributions in silica-based melts c... -
SEGMENTATION_FAULT IN STRESS_AUTO_CORRELATION_CODE
The original code read a certain number of time origins NTIMOR = NSTEP / IOR = 1000 / 4 = 250 and after every time origin you have to read a certain number of time steps Code: IOR - 1 = 4 - 1 = 3 In practice the code reads 4 steps at each iteration (the first step being a time origin) and... -
READING DATA IN BEATS
...real, allocatable :: array(:) real, allocatable :: charge(:) integer, parameter:: iunit=20 open(iunit,file='STATIS',status='old') read(iunit,*) read(iunit,*) i=0 k=0 do read(iunit,*,end=10) & stepno,steptime,arrsize allocate(array(arrsize)) read(iunit,*, end=10) array datum... -
READING DATA IN BEATS
The recent data is the one I get when I run the code i.e the output from the code above. Then I broke the data into pieces to demonstrate what I want my data to be. -
READING DATA IN BEATS
Hi Mikrom I want to add the label at the top left conner of the data as shown below: [] STEP1 10000.100 0.62234730 -3.6641850 2.4883280 -3.6641850 1.8993200 0.29834500 2.4883280 0.29834500 3.0102229 10000.200 -1.7910060 0.15255409... -
READING DATA IN BEATS
Hi Mikrom I want to add the label before I read the data such as Label 1 data Label 2 data Label 3 data ... ... Label..n data ..n Best regards Lehloks
