Fortran - Science topic

I will work Aspen custom modeler, for which I need fortran compiler compatible with Aspen version 14

I defined a large matrix(400000,30) using the dimension function in the vumat subroutine, and the error would arise when this matrix was initized in the solving process.The error message is as followed:

*** Error: Runtime stack limit has been exceeded.

This may be caused by user subroutines with large data structures allocated on

the stack or recursion. For suggestions on how to resolve this problem, please

refer to the chapter "Ensuring thread safety" in the ABAQUS documentation.

*** ERROR CATEGORY: PACKAGE

Do you know how to deal with this problem？

Thanks!

Wushuai Liu

Hi all,

Second question on the same or so topic.

I am working on subroutines (UMAT and others) for Abaqus to implement Tsai-Wu failure criteria for non-composite structures (I work on long bones such as the femur).

To my understanding, strains and stresses are calculated at each integration point and so is every other variable that I may use, such as state variables or my failure criteria.

To correctly define failure, I need to average the failure criteria values (that are at each integration point) over each whole element, and that is where I get stuck coding for. I would like to mimic an element deletion feature by setting Young modulus to a negligible value to avoid completely deleting an element.

I used an UEXTERNALDB subroutine to import the connectivity table hoping to use it to get element-scale values (averaged).

How should I implement that calculation ? Is there a way to calculate everything at the nodes ?

Thanks for your help.

I want to calculate the lattice thermal conductivity of Bi2Te2Se. I calculated second-order Force constants using phonopy and third order force constants using Third_order.py.v.1.1.1.

But when I run ShengBTE, I am getting the following error.

At line 116 of file config.f90 (unit = 1, file = 'CONTROL')

Fortran runtime error: Cannot match namelist object name 0705

Could anyone help me to figure out this error? I have successfully run the TEST-VASP example provided with ShengBTE.

The required files are attached herewith.

Any help is highly appreciated.

Hi,

I would like to download fortran on my pc to run subroutine in Abaqus.

I have seen several videos on you tube but unfortunately they didn’t help me a lot.

I downloaded Visual studio community 2022.1, oneAPI 2024 both base Toolkit and HPC, follow all indication creating environment variables, modify .bat and .env in Abaqus and give target in Abaqus CAE and Command but

when I run the commands verify, I get this an error about external symbol ueref that is unresolved.

Is there anyone who had the same issue ?

Thanks

Dario

Hello

Does anyone know how to program in Fortran or any other language that uses advanced calculation libraries? I need help making an executable to obtain results from 2 equations that use the complement of the incomplete Gamma function.

Thanks for your attention

Let's compare FORTRAN compilers. Let's begin with Bijan Mohammadi-Stephane Lanteri's nsc2ke Navier-Stokes solver. Everything you need is inside the zip file, including the Windows executable compiled using Compaq Visual Fortran Optimizing Compiler Version 6.1 from 1999. The executable is 315,392 bytes and the time to run is 6.65625 seconds on W10-64 on a Dell laptop with Intel(R) Core(TM) i5-2520M CPU @ 2.50GHz. Let's see how other machines and compilers stack up. I have included the output files as well as a layout file to display the results with Tecplot and TP2.

Install Abaqus 2022 User-Subroutines, Thank you

I have three modules (in free form .f90 format) which are being called from inside of a UMAT subroutine in ABAQUS, in the following manner:

module module_A

use module_C

use module_B

....

end module_A

module module_B

use module_C

....

end module_B

module module_C

....

end module_C

subroutine UMAT(STRESS,...)

....

Here the subroutines from module_A and module_B are being called

...

end subroutine UMAT

Now, what is the appropriate format for writing these modules with UMAT subroutine? How to merge different module files into a single *.for file (free format)?

The Visual Fortran is always available on previous years but I found that no option to have previous One API Base Fortran Tool Kits (whereby the website are always promote the latest year).

mpi.mod is the error

#funwave

#linux

#gfortran

I'am trying to do a Heat transfer simulation in abaqus.

I have sucessfully passed the verification check and the link between fortran compiler and abaqus is established, and further verified as the UMAT subroutine is working.

Has anyone experinces that only the DFLUX is causing compilation errors?

I would like to simulate multiple heat fluxes moving simultaneously on a model in Abaqus using a user defined subroutine. As far as I know, the DFLUX subroutine limits the user to only one heat flux source, whereas multiple heat sources can be modelled simultaneously using the UMDFLUX. However, I cannot seem to find useful information on how to set up such a FORTRAN script. Please would someone assist me.

The best information I could find regarding this subroutine is through this link.

You are trying to call a function written in C++ from inside an Abaqus User subroutine.

I've looked for related material, but most of it was done in a Linux environment. Is it possible to implement this in a Window environment?

Hello all,

I am learning to write an ABAQUS VUMAT subroutine for Deshpande Evans (DE)/ Preston-Tonks-Wallace Material (PTW)constitutive model. I didn't write a subroutine before. I would appreciate any guidance toward the development of a subroutine. If anyone can share a VUMAT subroutine for DE/PTW model it would be of great help!

Thank you!

Best Regards,

Arif

FORTRAN in CFD Solvers

Hello everyone.

I am trying to do an analysis with abaqus and I define my material properties using a UMAT file. The analysis used to be perfectly done using older versions of abaqus (2016). But since I upgraded my abaqus to 2021 and liked that to Fortran through Intel OneAPI 2021 (successfully), I can't run the analysis anymore. In the log file, it shows that compilation is succesful, but right after " Analysis Input File Processor completed successfully." I receive an error "Abaqus/Standard Analysis exited with an error - Please see the message file for possible error messages if the file exists. Job Job-1 aborted due to errors." The annoying part is that no message file is generated and the no specific details are recorded on the log file.

PS. I can successfully run other simulations with umat files such as the ones in Abaqus documentation.

Thanks very much for any feedback.

I am seeking assistance on ResearchGate for debugging a Fortran program using gdb. The program consists of multiple subroutines written in different modules. Whenever I attempt to step into one of the subroutines to examine the underlying calculations, gdb encounters the following error: "Thread 1 hit Breakpoint 1, hardening::hardmodel10 (iphase=1, nslip=12, temp=298, dtime=0.0099999997764825821, g12=79800, burgerv=..., totgammasum=8.3999999999999995e-05, gammadot=..., pdot=0, gammadot_slip=..., gammadot_climb=..., absrss=..., signrss=..., rss=..., nidot_climb=..., didot_climb=..., climbmodel=1, climbparam=..., hardeningmodel=1, hardeningparam=..., hintmat1=..., hintmat2=..., tauc_t=..., loop_t=..., rhomobile_t=..., rhoimmobile_t=..., rhototal_t=..., ni_t=..., di_t=..., drhomobile=..., drhoimmobile=..., dni=..., ddi=..., dloop=...) at ../UMAT/hardening.f:795" The following error message is displayed: "../../gdb-10.2/gdb/gdbtypes.h:527: internal-error: LONGEST dynamic_prop::const_val() const: Assertion `m_kind == PROP_CONST' failed. A problem internal to GDB has been detected, further debugging may prove unreliable. Quit this debugging session? (y or n) [answered Y; input not from terminal] ../../gdb-10.2/gdb/gdbtypes.h:527: internal-error: LONGEST dynamic_prop::const_val() const: Assertion `m_kind == PROP_CONST' failed. A problem internal to GDB has been detected, further debugging may prove unreliable. Create a core file of GDB? (y or n) [answered Y; input not from terminal]." I would greatly appreciate any assistance in resolving this issue.

I am currently working on improving one of my code and considering transforming my Fortran code to Julia. In your experience, what are the potential benefits of converting Fortran code to Julia? Are there any specific challenges or considerations that I should be aware of when converting Fortran code to Julia?

Thanks

The error is Cannot read module file ‘yaml_output.mod’ opened at (1), because it was created by a different version of GNU Fortran

compilation terminated.

Hi, I have a Fortran Code and in there is a variable which I have to change every time when I run the code. For this I created a Makefile. How can I run the code from Makefile using a loop for different values of this variable. I have uploaded the Makefile, the variable is KE in line 31.

here is my program:

real a(2,240)

integer i,j

if (TIME(2).EQ.0) then

!读入温度数据

open(12,file='temperature.txt')

do i=1,240

read(12,*) a(:,i)

print*, a(:,i)

end do

close(12)

end if

! 对应时间步长

do j = 1,240

if (TIME(2).EQ.a(1,j)) then

SINK = a(2,j)

exit

else

SINK = 0

end if

end do

but in the job.log i find the result of print is all zero. why!?

here is my txt:

0 28.7100000000000

0.500000000000000 28.3600000000000

1 28.0300000000000

1.50000000000000 27.6100000000000

2 27.4900000000000

2.50000000000000 27.0800000000000

3 26.7400000000000

3.50000000000000 26.7200000000000

....

119.500000000000 24.3700000000000

120 24.3300000000000

I want to install arpack-ng(https://github.com/opencollab/arpack-ng). I am using open PBS Linux cluster without sudo permission. All of my libraries are installed in non-default directory, like g++, gfortran, openmpi, eigen, anaconda, python almost everything is in non-default directory. In this case how to install arpack-ng?

I have tried to install Using autotools(uses ./configure), but it always failed in every possible way I have tried in the cluster. The problem mainly arises at time when I run ./configure command. Whereas when I have tried in my local machine where most of the things are installed in default directory, then I was able to install arpack-ng in non-default directory

I am seeking to solve a first-order complex matrix differential equation of the form dy/dt=c.H.y, where H is a complex matrix with complex elements, and c is a complex number. Python and cpp offer built-in libraries like 'odeint', 'solve ivp', and 'boost odeint' that can tackle this problem with ease. However, I am facing a challenge finding a suitable package in Fortran that can handle complex numbers and solve this type of ODE effectively. I have explored options such as 'odepack', but it can't handle complex numbers.

Your assistance will be much appreciated.

Hello Researchers

I would like to perform the 2D simulation of a PVT system with fins using FORTRAN. I therefore ask for help for anyone who has it or who knows a website where I can find it. The code can also be in PYTHON or MATLAB.

Thank you

I made this question because the sum with reduction(+...) is made in a different order of threads and the results are not exactly the same each time I run the code.

Abaqus is a popular finite element analysis software used for simulating a wide range of engineering problems. One of the unique features of Abaqus is the ability to incorporate user-defined subroutines into the simulation process, allowing for more customized and specialized analyses. However, not all versions of Fortran may be compatible with Abaqus for running these user subroutines.

This research question seeks to determine which versions of Fortran are supported by Abaqus for running user subroutines. Specifically, the focus will be on whether Abaqus supports Fortran77, Fortran90, or Fortran95. The answer to this question will be valuable for researchers and engineers who wish to use Abaqus and develop user subroutines using Fortran, as it will inform their choice of programming language and ensure that their code is compatible with the software.

Hi everybody,

I have a problem about applying Thikonov regularisation: Is there a program addressing this issue (Fortran or Mathematica)

Regardswith

Abdelmalek

Greetings to all.

I have a fortran program that changes the mass diffusion result ,i.e- It reads the record key of the mass diffusion results database and changes it from normalized concentration (key 221) to nodal temperature(key 201). So that I can use that data as predefined field for new simulation.

But, I am not getting any idea on how to use that fortran file(ABQMAIN), as it doesn't work similar to other user-defined program (UTEMP,UMAT,UEL etc) files.

Any tips will be appreciated.

I have been trying to model a reaction using LHHW kinetics in radfrac column but found that Radfrac does not recognize the LHHW kinetics. Please guide how I can incorporate (maybe using Fortran) or any other way.

Thanks

Could someone suggest a free, easy-to-install Fortran compiler that I may use to execute an F90/F77 Fortran program?

In vmf data server https://vmf.geo.tuwien.ac.at/, there is fortran and matlab source code to interpolate vmf1 at given location using 2.5^o x 2^o grid data. I needed that source code in python scripting.

Hello

I am having issues with the fundamentals of uel subroutine. So the FORTRAN code I developed was for the plane stress problem but when I use that same subroutine for a plane strain problem by just changing the constitutive matrix (C matrix), it is not giving the correct results as compared to ABAQUS. I am sorry this problem is bugging me for some days! If you can give me your insights I will be really really grateful to you. Thank you very very much I am sorry again this is the zip file where I added the FORTRAN file and input file both for Abaqus and for the subroutine, I am surely doing some mistakes if you can let me know I will be very grateful to you.

Hi,

I am trying to installing CHARMM in Ubuntu 18.04. After providing with make command, I am getting the following error:

/usr/bin/ld: libcharmm_c.a(cstuff.c.o): relocation R_X86_64_32 against `.rodata.str1.1' can not be used when making a PIE object; recompile with -fPIC

/usr/bin/ld: libcharmm_cxx.a(uninf.cpp.o): relocation R_X86_64_32 against symbol `_ZSt4cout@@GLIBCXX_3.4' can not be used when making a PIE object; recompile with -fPIC

/usr/bin/ld: final link failed: Nonrepresentable section on output

collect2: error: ld returned 1 exit status

CMakeFiles/charmm.dir/build.make:103: recipe for target 'charmm' failed

make[2]: *** [charmm] Error 1

CMakeFiles/Makefile2:219: recipe for target 'CMakeFiles/charmm.dir/all' failed

make[1]: *** [CMakeFiles/charmm.dir/all] Error 2

Makefile:129: recipe for target 'all' failed

make: *** [all] Error 2

What will be the solution to this?

Hello all,

I am struggling with correcting my Fortran code for the USDFLD subroutine. From the log file it does seem like there is an issue with the line continuation. However, I am not able to solve the same. Any help will be appretiated.

I am attaching the log and .for files for your reference.

Cheers!

Ahaan

I am trying to use Fortran code to solve flow fields inside a 3d nozzle, but I currently just have 2d codes. I found it difficult generating 3d mesh using Fortran codes and want to find a way to transform the mesh format of ICEM or Pointwise or Gambit mesh into mesh format that can be read by Fortran. Can any of you provide some suggestions in how to do that?

I have a code for the analytical potential energy of a system written in Julia. I want to convert this to FORTRAN. I searched a bit but couldn't find much. I got a lot of sources to convert Julia to Fortran, but not the other way around.

Hello, I need help getting a code in python or Fortran for elastic stiffness to calculate the shear modulus at varying mean effective stress by the Hardin formula in Abaqus. Can anyone help regarding this, or else from where I can learn to code?

Regards,

Manisha

I found the correct file that correctly compiles but I am still confused on how to "Read" in values to the program from the given text file. Attached below is the correct fortran file. I noticed that every READ command has a * where the filename is supposed to be. Should I replace each of these stars with the location of the sample data before compiling? Or is there some command I can use after compiling to use this text file as input data?

I recently downloaded the LEVEL16 Fortran program posted on Bob LeRoy's website (http://scienide2.uwaterloo.ca/~rleroy/LEVEL16/) and is also accessible in the following github repo (https://github.com/HPQC-LABS/LEVEL), and after reading the program guide, I am still confused on how to actually use the program.

I understand that I need to compile and somehow run it with a Fortran Compiler. I have never used Fortran before and I am not sure if I need to first compile the helper functions. It would be helpful if someone who is experienced in fortran or has previously used this program could walk me through the setup up to running the program on the sample input files. The guide says that it begins by "reading in the values" however, how can I read in values that are in a separate text file? Right now, I am trying to compile 2016LEVEL.f and I do not really know how to do it.

A copy of the sample data is attached below.

I want to open, read and write dat files during the simulation in abaqus subroutine code. I need to open the file in Direct Access mode. But when I do format labeling in subroutine code written in Fortran, the code prodiuces the labeling error. Please look the attached screenshot for code the produced error. Appriciate for a help!!

Greetings to all.

I am new to UMAT in Abaqus and want to create UMAT for "shell" elements for an isotropic and anisotropic material, can anyone suggest any reference material, book, or website link which can help me.

Thank You

Anybody knows how to change the density of materiel during a deformation process in a specific strain range, for example (when strain raise from 0.1 to 0.2) using VUMAT ABAQUS subroutine?

I need the .for file for numerical analysis

Hello everyone

Hope you're doing great.

I'm trying to learn and implement Abaqus subroutines (particularly USFLD) and am struggling with the following Abaqus terms' meanings and applications:

1. field variables

2. material point (and material point quantities)

would please help me out here with the definitions and examples of the above-mentioned terms since I haven't found any useful website links online.

Best regards,

Yunus.

Hello dear Professors, Doctors, Programmers, ...

I am a PhD student and I am working on a hybrid photovoltaic/thermal (PVT) solar collector tilted at a given angle. I'm writing python (or possibly fortran) code that solves equations for heat, vorticity, turbulent energy and dissipation rate in two-dimensional transient, laminar and turbulent regime under python (or possibly Fortran ).

Indeed, the work consists in simulating the conjugate thermal transfers (conduction and convection) and the two-dimensional transitory air flow inside the sensor channel. I would like to ask for your help. If any of you have a copy of this code or a website where I can get this code, help me. Thanks.

What are the existing frameworks ?

How do you integrate with existing models trained in TensorFlow / Keras Python ?

I'm working in relativistic waves and instabilities in anisotropic MHD plasmas but most of the time I'm facing the numerical aspects of the plotting of the analytical findings. so is there anyone helping me with helpinghow can I get the free source codes in FORTRAN or phyton or is interested to work with me and helps in computational aspects?

In the case of simulation of an iterative process (Let's say we have 30 iterations) in which elements' material properties need to be changed after each iteration based on the results (eg. strain field) of the previous iteration, which method is preferred and why?

linking Abaqus & MATLAB or Abaqus scripting and UMAT subroutines.

Regards,

Yunus.

Hi

I am trying to use built-in user material subroutine using ABQ_PLY_FABRIC in abaqus. upon running it I get the following message:

"Material ABQ_PLY_FABRIC is not supported as a built-in user material. Please use the correct character string for the name of the user material."

Any ideas why I am getting this message please?

My Abaqus version is 2018 and is also successfully linked with Fortran compiler 2017 and visual studio 2015. In fact all verification process is a PASS.

Hey Everyone,

I am running an Abaqus simulation with a subroutine and it terminated itself because of "floating point error". I tried after that running the simulation without the subroutine by giving it a material property, that doesn't require any subroutine. (In my case, the subroutine is for viscosity definition that is dependent on temperature and shear stress). With material property that independent to temperature and shear stress (no subroutine required), the simulation runs smoothly. That's why I think the problem has to be in my subroutine. That's why I would like to run a debugger to my subroutine by following the manual from https://www.ichec.ie/support/tutorials/abaqusdebug.pdf .

Following are my questions:

1. What could be gone wrong in subroutine that leads to "floating point error"? Excuse me, if the answer is obvious, because I have no or less experience with fortran. Following is the subroutine:

subroutine vuviscosity (

C Read only -

* nblock,

* jElem, kIntPt, kLayer, kSecPt,

* stepTime, totalTime, dt, cmname,

* nstatev, nfieldv, nprops,

* props, tempOld, tempNew, fieldOld, fieldNew,

* stateOld,

* shrRate,

C Write only -

* viscosity,

* stateNew )

C

include 'vaba_param.inc'

C

dimension props(nprops),

* tempOld(nblock),

* fieldOld(nblock,nfieldv),

* stateOld(nblock,nstatev),

* shrRate(nblock),

* tempNew(nblock),

* fieldNew(nblock,nfieldv),

* viscosity(nblock),

* stateNew(nblock,nstatev)

C

character*80 cmname

C

parameter ( one = 1.d0)

REAL, DIMENSION(nblock) :: n0, T

C

C VARIABLES

n = 0.2647

Tau = 309343

D1 = 1.68413e+13

D2 = 323.15

A1 = 31.206

A2 = 51.6

C

C Cross-WLF viscosity model

C

do k = 1, nblock

T(k) = tempOld(k) + 273.15

n0(k) = D1 * exp (-(A1 * (T(k) - D2)) / (A2 + T(k) - D2))

viscosity(k) = n0(k) / (one + ((n0(k) * shrRate(k)) / Tau)**(one-n))

end do

C

return

end

2. How could I link the subroutine with a debugger? I don't understand the 2nd step of the manual (login to stokes or stoney on two seperate termials). It would be ideal for debugging purpose, if I could read the values stored in variables for the subroutine.

I really appreciate for any input or advice from Everyone :)

Many regards,

Gunardi

HI everyone .please if can someone help me I need a Fortran program to minimize an expression as a function of two parameters variational

If the proximate analysis on a dry basis is equal to 100 then how to put the moisture content in our calculations in the FORTRAN calculator because when I convert the dry basis moisture content into wet basis moisture content then the proximate analysis is not equal to 100. it exceeds 100 value.

the following statement is taken from a research article and proximate and ultimate analysis is given in the pic on dry basis. how to describe the moisture content in my FORTRAN calculator.

when the moisture content of MSS increased from 87 wt% to 95 wt%

I have the proximate and ultimate analysis of biomass and using this, I want to convert it into conventional components using a reactor like Ryield but I'm not able to do this calculation. Can anyone please help me with how to do it?

Thanks & Regards,

Hari Kiran

I'm currently working on "ammonia.apwz" file, from Aspen Plus examples.

In the Rplug reactor used to simulate an ammonia synthesis reactor, two Fortran subroutines are used to compute the raection rates.

When I try to export the file into Aspen Dynamics, the following error i generated:

"TRANSLATING BLOCK R001-A of TYPE RPLUG:

FATAL ERROR: Referenced reaction object NH3SYN uses Subroutine Type=RPlug-Only. This option is not supported in Aspen Plus Dynamics. Modify the subroutine to conform to conventions recommended for Subroutine Type = General."

How should I have to modify the Subroutine to fix the problem?

Thanks.

Which programming language is best for Mathematical simulation- Matlab or Fortran?

For the Fortran program that I build for my fatigue problem, I need to modify the compliance matrix C at each iteration. For that I have on one hand a subroutine UMAT which models the mechanical behavior of the material with the matrix C (implementation of DDSDDE) and on the other hand a subroutine USDFLD which calculates at each iteration the damage D. According to the value of D, the matrix C can change and that at each iteration. For this I have to call the matrix C (or DDSDDE) in the subroutine USDFLD, however DDSDDE is a variable defined only in the subroutine UMAT. How can two subroutines communicate with each other?

Anyone, please help me with that?

I need to implement a Fortran code using user subroutine in Abaqus for moving heat source model implementing volumetric gaussian laser heat source for multi-track laser scanning. I wrote code for a single track(bead) on a single layer for laser, Even it stopped working for 1 element. Now I need to write code for multi-track on a single layer. I need help regarding this. I didn't even find many resources for it.

AND ONE MORE THING IS SINCE I AM USING A VOLUMETRIC HEAT SOURCE, I SHOULD GIVE THE NAME OF THE VOLUME AS INPUT IN SYNTAX. WHAT SYNTAX IS USED FOR IT(for mentioning surface we use .SNAME=......... so for volume what should we use?)

a fortran code with ARPACK library

this is error

Error with _neupd, info= -14 check the documentation of _neupd.

I am writing an UEL subroutine and I also need to write input file for abaqus.u,c,ρ are unknowns variables.

How can I define these boundary conditions in the input file?

I have multiple files in a folder which has similar names but with different numerical labelling. For example, the files are named as phi=1_theta=1, phi=1_theta=2, phi=2_theta=1 and so on. The labelling of the file is attached in this question as well. How to write a suitable Fortran code to open these files using loop?

There are overall 16 phis' x 16 thetas' files in the folder.

I am interested in recovering my knowledge in FORTRAN, but I want to know if it is worth investing the time or better to dedicate myself to another language such as PYTHON

I want to make further study about the material point method in Geotechnical Engineering (such as earthquake), but I don't know which software to choose. I contacted anura3d first, but I still need secondary development to realize the loaded seismic wave boundary conditions(versus time). I just knew the CB-Geo MPM and found that this software seems to meet the requirements. This is my first time learning FORTRAN and C + + , so I want to ask which one is a better choice.

hello guys im kinda new to the unconventional components thus i obtained the ultimate and proximate analysis of my feed , and will enter an Ryield reactor where it will be decomposed based on it's proximate and ultimate analysis components while using fortran. I am stuck here i dont know how to continue and how to make my streem decompose in the Ryield

thank you for your help and guidance

Dear all,

I’m a PhD Student and I work on a finite-element solver (LS-Dyna). It features user-defined subroutines with Fortran programming. In order to use my own subroutine, I need to compile the solver again with their pre-compiled libraries and my added Fortran code.

I need to use a specific compiler version ex : ifort130/ifort170 pgi165... If I don’t use the correct version, I get errors :

"error #7614: A common block name may appear in an OpenMP THREADPRIVATE directive only after the last COMMON statement which specifies the same common block name."

I don’t fully comprehend the issue and I don’t have the background knowledge on THREADPRIVATE behavior nor the time to investigate.

Basically I use their pre-coded Fortran file (made for a specific Fortran compiler version) files and I add my code and it work perfectly. I fear that changing some part of this file might lead to issues with the rest of the code.

The issue I got is that with the new Intel license policy I only get the latest Fortran Compiler version with the new OneAPI software.

I would like to know if Intel gives access to the previous older ifort version, when I get a proper paid license? This would be the easiest way, as LS-Dyna didn’t update their files to the latest versions.

Does anyone know where I can get any free 3-D smoothing spline code for irregular data in fortran?

I've used 1-D and 2-D code from Inoue, H., 1986: A least-squares smooth fitting for irregularly spaced data: Finite-element approach using the cubic B-spline basis. Geophysics, 5, 2051–2066.

cheers, arthur

I am trying to calculate the mean squared displacement and had written a code in fortran. I wrote this code using a reference book by Daan Frenkel and Berend Smit on Molecular Dynamics Simulation. I am having a hard time in getting the exact plot as proposed for a particular system. Can anybody have a look at it and suggest me where I am doing wrong in calculating the Mean Squared displacement as function of time.

Also, I would like to mention a little detail of the code. I used Origin shift method here in code where "i1" is for origin shift and calculating particles displacement over (total_time - 1) for all the particles present in a simulation cell. First, I am averaging over the number of data points (tau) accumulated (due to the shift of origin) for each atom for a particular origin (i1) in loop and finally after accumulating it over total number of particles (ntotal) and averaging it(ensemble_avg).