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The UppASD package is a simulation tool for atomistic spin dynamics and Monte Carlo simulations of Heisenberg spin systems.

Home Page: http://physics.uu.se/uppasd

License: GNU General Public License v3.0

Python 13.40% Makefile 1.35% Shell 0.13% Gnuplot 0.01% Fortran 79.77% C++ 1.68% Cuda 1.07% C 0.01% CMake 2.59%

magnetization dynamics spintronics magnons skyrmions atomistic-spin-dynamics spin-waves ultrafast micromagnetism

uppasd's Introduction

UppASD

Uppsala Atomistic Spin Dynamics software

The UppASD software package is a simulation suite to study magnetization dynamics by means of the atomistic version of the Landau-Lifshitz-Gilbert (LLG) equation.

Applications:

Critical temperature determination
Magnon spectra simulations
Micromagnetic exchange and DMI stiffness calculations
Current, field, and temperature-driven dynamics

Features:

LLG, Metropolis, and Heat-bath algorithms
Generalized Hamiltonian including
- bilinear and biquadratic Heisenberg exchange
- Dzyaloshinskii-Moriya exchange
- magnetocrystalline anisotropies.
Support for arbitrary crystal structures and random alloys
Spin-transfer and spin-orbit torques
Temperature gradients
Quantum statistics

Detailed information about the method can be found in
Atomistic Spin Dynamics: Foundations and Applications
O. Eriksson et. al, Oxford University Press 2017

Quick-start:

./setup_UppASD.sh   
make <profile>

Where <profile> is a suitable compiler profile, i.e. ifort, gfortran, gfortran-osx, gfortran-ftn, aocc-ftn and so on.

Quick-start alternative (using cmake):

cmake -S . -B build   
cmake --build build

The binary is compiled to the ./bin/ directory.

Examples are provided in ./examples/

The code is documented in the UppASD manual.

A tutorial with examples and exercises on atomistic spin-dynamics are contained in the UppASD tutorial.

Developers please look at the development guidelines in the CONTRIBUTING.md file, about how to make your contributions to UppASD.

Graphical User Interface

A python based QT GUI for the code is also available at ./ASD_GUI/ASD_GUI.py. This allows for:

Visualization of outputs via VTK.
Plotting of several quantities via integrated matplotlib functionalities.
Automatic generation of input files for UppASD.

Requirements

Qt6.
python3.6 or higher.
- pandas
- numpy
- PyYaml
- matplotlib
VTK8.0 or higher.

Installation Guide (pip)

The recommended way to install the prerequisites for the ASD_GUI is currently to use pip and virtualenv environments.

After installing virtualenv one can create virtual environment where to host the ASD_GUI. This can be done in the following way:

pip install virtualenv
virtualenv ASD_GUI_env 
source ASD_GUI_env/bin/activate
pip install numpy matplotlib pyyaml pandas pyqt6 vtk

This will generate a virtual environment named ASD_GUI_env which can be activated or deactivated to run the GUI. The following steps are also recommended (starting from the base directory of the repo):

cd ASD_GUI
pip install .

This will install the GUI as a proper Python module and you can then start the GUI from any point in your file system by issuing the asd_gui command at the command prompt.

Installation Guide (anaconda)

An alternative way to install the prerequisites for the ASD_GUI can be done via the anaconda framework and its environments.

After installing anaconda one can create virtual environment where to host the ASD_GUI. This can be done in the following way:

conda create --name ASD_GUI_env python vtk numpy scipy matplotlib yaml pyyaml pandas pyqt
source activate ASD_GUI_env

This will generate a conda environment named ASD_GUI_env which can be activated or deactivated to run the GUI.

Note: The anaconda approach might not work untill the conda repositories update pyqt to support Qt6.

uppasd's People

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uppasd's Issues

Problems with reinstalling UppASD on Tetralith

Hi,

I have problems with reinstalling UppASD on Tetralith. There is no sd file on the current version of UppASD, which leads to an error. I cannot use UppASD without ~/UppASD/source/sd

/usr/bin/ld: cannot find -llapack
/usr/bin/ld: cannot find -lblas
/usr/bin/ld: cannot find -llapack
/usr/bin/ld: cannot find -lblas
collect2: error: ld returned 1 exit status
make[2]: [Makefile:306: sd] Error 1 (ignored)
make[1]: Leaving directory '/home/x_nipal/UppASD-6.0.1/source'
cp: cannot stat './source/sd': No such file or directory
make: *** [Makefile:69: gfortran] Error 1
[x_nipal@tetralith2 UppASD-6.0.1]$

regression-test: crestart: Test failed.

On NSC Tetralith: buildenv-intel/2018b-eb

ifort (IFORT) 18.0.3 20180410

with default setting: make ifort

Best Regards!

WEI

Is it possible to utilize GPU in the initializaiton phase?

When I set gpumode 1 in the inpsd.dat file, UppASD only uses GPU when running the measurements. Is it possible to use GPU to accelarate the initialization phase?

Spin transfer torque

Hello,
is there an example how to properly setup spin transfer torque and spin orbit torque in UppASD?
I cannot find anything in the manual or examples folder.
Thank you.

UppASD manual corrections

Where should I submit small fixes/corrections to UppASD manual (.pdf version)?

GUI conda configuration is invalid

@anbergman ,After I successfully compiled, I followed the conda method you posted on the homepage to configure the GUI, but after I executed conda install -c menpo enum and conda install -c qt5 pyqt5
the terminal reported an error as shown in the figure below. The first problem seems to be a version problem, and the second problem seems to be a problem with my conda configuration. Can you tell me how to solve this problem.

gfortran Rank missmatch error

Had a compilation problem with gfortran on Debian:

Fetched UppASD with "git clone git://github.com/UppASD/UppASD.git".
Ran "make deps" and "./setup_UppASD.sh".

"make gfortran" then stopped with the following errors:
Hamiltonian/fftdipole_mkl.f90:422:67:

417 | status = DftiSetValue(handle,DFTI_PLACEMENT,DFTI_INPLACE)
| 2
......
422 | status = DftiSetValue(handle,DFTI_INPUT_STRIDES,strides)
| 1
Error: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1)
Hamiltonian/fftdipole_mkl.f90:330:64:

330 | status = DftiSetValue(handle,DFTI_INPUT_STRIDES,strides)
| 1
......
417 | status = DftiSetValue(handle,DFTI_PLACEMENT,DFTI_INPLACE)
| 2
Error: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1)
Hamiltonian/fftdipole_mkl.f90:150:68:

150 | status = DftiSetValue(handle,DFTI_BACKWARD_SCALE,1.0_dblprec/dble(Npadding))
| 1
......
417 | status = DftiSetValue(handle,DFTI_PLACEMENT,DFTI_INPLACE)
| 2
Error: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(8)/INTEGER(4)).
Hamiltonian/fftdipole_mkl.f90:155:67:

155 | status = DftiSetValue(handle,DFTI_INPUT_STRIDES,strides)
| 1
......
417 | status = DftiSetValue(handle,DFTI_PLACEMENT,DFTI_INPLACE)
| 2
Error: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1)
make[2]: *** [Makefile:308: Hamiltonian/fftdipole_mkl.o] Error 1
make[2]: *** Waiting for unfinished jobs....
make[1]: *** [Makefile:148: copyprofile] Error 2
make[1]: Leaving directory '/home/milton/UppASD/source'
make: *** [Makefile:63: gfortran] Error 2

Problem fixed after adding "-fallow-argument-mismatch" to the list of flags in source/make/user_profiles/gfortran.make, as per Anders Bergman's instructions.

Getting errors when installing UppASD on GPU ( using ifort-cuda compiler).

Hi
I am trying to install UppASD on GPU. When I compile it using ifort-cuda compiler, I get the following errors:
#########################################################
Third_party/ovf/src/ovf.cpp(1): catastrophic error: cannot open source file "ovf.h"
#include "ovf.h"
^
compilation aborted for Third_party/ovf/src/ovf.cpp (code 4)
make[2]: *** [Third_party/ovf/src/ovf.o] Error 4
make[2]: *** Waiting for unfinished jobs....
make[1]: *** [nocopyprofile] Error 2
#######################################################
I defined the paths in ovf.cpp file as follows:
#include </home/m.rezaei.iasbs/UppASD/source/Third_party/ovf/include/ovf.h>
#include </home/m.rezaei.iasbs/UppASD/source/Third_party/ovf/include/detail/Filter_File_Handle.hpp>
#include </home/m.rezaei.iasbs/UppASD/source/Third_party/ovf/include/detail/Helpers.hpp>
#include </home/m.rezaei.iasbs/UppASD/source/Third_party/ovf/include/fmt/format.h>
######################################################
Then I got another error as follows:
/home/m.rezaei.iasbs/UppASD/source/Third_party/ovf/include/detail/Filter_File_Handle.hpp(12): catastrophic error: cannot open source file "fmt/format.h"
#include <fmt/format.h>
^
compilation aborted for Third_party/ovf/src/ovf.cpp (code 4)
make[2]: *** [Third_party/ovf/src/ovf.o] Error 4
make[2]: *** Waiting for unfinished jobs....
gpu_files/cudaEventPool.hpp(15): warning: extended friend syntax is a C++11 feature
######################################################
Then I defined the paths in Filter_File_Handle.hpp file as follows:
#include </home/m.rezaei.iasbs/UppASD/source/Third_party/ovf/include/fmt/format.h>
#include </home/m.rezaei.iasbs/UppASD/source/Third_party/ovf/include/fmt/ostream.h>
####################################################
I got a lot of errors.
Could you help me for resolving it?
I'd appreciate any help you can offer.
Thanks.
Mahnaz

Why I got zero projected average magnetizations in step=0?

Hi
I am trying to calculate the TN value for my system (the 2D system with RKKY interaction). I set the magnetic moments' magnitude towards +z and -z (depending on the initial configuration).
When I did the sd simulation (for T=0 K), I checked projects.out file, I observed in step=0, average magnetizations to each sublattice, projected in x(-x) or y(-y), or z(-z) direction (or both). I got this result for the number of low repetitions of the cell in each of the lattice vector directions (like 221). Why did this happen؟ For the number of big repetitions of the cell in each of the lattice vector directions (like 60 60 1), I got nearly zero average magnetizations to each sublattice in all directions in step=0. I did not expect this to happen in step=0 (Iter=0). I can't understand the problem happening with ASD simulations in step=0 for antiferromagnetic system.

Could you help me for resolving it?
I'd appreciate any help you can offer.
Thanks.
Mahnaz

Where is the sd files

Hi, I installed your UppASD. But there are not sd file at source/ in any version.
How I get that?

Error while running the calculation

I am new to UppASD software. I tried to calculate the transition temperature of MnAs. I prepared all the inputs and tried to run the UppASD program. But the error message shows like below mentioned. please help me to resolve this problem.

Temp: 010
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
sd 00000000005E202D Unknown Unknown Unknown
libpthread-2.17.s 00002B40D22525E0 Unknown Unknown Unknown
sd 000000000051E24C Unknown Unknown Unknown
sd 000000000051D880 Unknown Unknown Unknown
sd 0000000000408186 Unknown Unknown Unknown
sd 0000000000404646 Unknown Unknown Unknown
sd 000000000040411E Unknown Unknown Unknown
libc-2.17.so 00002B40D2480C05 __libc_start_main Unknown Unknown
sd 0000000000404029 Unknown Unknown Unknown
cp: cannot stat ‘restart.hexaMnAs.out’: No such file or directory

inpsd.dat file

`simid hexaMnAs
ncell 12 12 6 system size
BC P P P Boundary conditions
cell .866025403784439 -.500000000000000 .000000000000000
.000000000000000 1.000000000000000 .000000000000000
.000000000000000 .000000000000000 1.531972058033330
sym 0

posfile ./posfile
momfile ./momfile
exchange ./jfile

do_alloy 0
Mensemble 1
tseed 4499
maptype 1

SDEalgh 1
Initmag 3
#restartfile ./restart.hexaMnAs.out

ip_mode M
ip_mcannel 1
10000 TEMP 1.00e-16 0.3

mode M
temp TEMP
mcNstep 5000
Nstep 5000
damping 0.1
timestep 1.0e-16

do_avrg Y

do_cumu Y
cumu_step 50
cumu_buff 10

do_tottraj N
tottraj_step 1000

do_sc C
do_ams Y
do_magdos Y
magdos_freq 200
magdos_sigma 30
qpoints C

do_stiffness Y
eta_max 12
eta_min 6
alat 5.90e-10
`

posfile
1 1 -0.333333333333333 0.333333333333333 -0.250000000000000 2 1 0.333333333333333 -0.333333333333333 0.250000000000000 3 2 0.000000000000000 0.000000000000000 0.000000000000000 4 3 0.000000000000000 0.000000000000000 0.500000000000000
momfile
`1 1 -0.052 0.0 0.0 1.0
2 1 -0.052 0.0 0.0 1.0
3 2 3.450 0.0 0.0 1.0
4 3 3.450 0.0 0.0 1.0

**jfile** 3 4 0 0 0 0.424016
3 4 0 0 -1 0.424016
3 3 0 -1 0 0.248028
3 3 0 1 0 0.248028
3 3 -1 -1 0 0.248028
3 3 -1 0 0 0.248028
3 3 1 0 0 0.248028
3 3 1 1 0 0.248028
3 4 0 -1 0 -0.053947
3 4 0 1 0 -0.053961
3 4 -1 -1 0 -0.053961
3 4 -1 0 0 -0.053947
3 4 0 -1 -1 -0.053961
3 4 0 1 -1 -0.053947
3 4 1 0 0 -0.053961
3 4 1 1 0 -0.053947
3 4 -1 -1 -1 -0.053947
3 4 -1 0 -1 -0.053961
3 4 1 0 -1 -0.053947
3 4 1 1 -1 -0.053961
3 3 0 0 -1 -0.024429
3 3 0 0 1 -0.024429
3 3 -1 -2 0 -0.017697
3 3 -1 1 0 -0.017697
3 3 1 -1 0 -0.017697
3 3 1 2 0 -0.017697
3 3 -2 -1 0 -0.017697
3 3 2 1 0 -0.017697
3 3 0 -1 -1 -0.003994
3 3 0 -1 1 -0.003993
3 3 0 1 -1 -0.003993
3 3 0 1 1 -0.003994
3 3 -1 -1 -1 -0.003993
3 3 -1 -1 1 -0.003994
3 3 -1 0 -1 -0.003994
3 3 -1 0 1 -0.003993
3 3 1 0 -1 -0.003993
3 3 1 0 1 -0.003994
3 3 1 1 -1 -0.003994
3 3 1 1 1 -0.003993
3 4 -1 -2 -1 0.026714
3 4 -1 -2 0 0.026714
3 4 -1 1 -1 0.026714
3 4 -1 1 0 0.026714
3 4 1 -1 -1 0.026714
3 4 1 -1 0 0.026714
3 4 1 2 -1 0.026714
3 4 1 2 0 0.026714
3 4 -2 -1 0 0.026714
3 4 2 1 0 0.026714
3 4 -2 -1 -1 0.026714
3 4 2 1 -1 0.026714
3 3 0 -2 0 0.003193
3 3 0 2 0 0.003193
3 3 -2 -2 0 0.003193
3 3 -2 0 0 0.003193
3 3 2 0 0 0.003193
3 3 2 2 0 0.003193
3 4 0 -2 0 -0.004743
3 4 0 2 0 -0.004744
3 4 0 -2 -1 -0.004744
3 4 0 2 -1 -0.004743
3 4 -2 -2 -1 -0.004743
3 4 -2 -2 0 -0.004744
3 4 -2 0 -1 -0.004744
3 4 -2 0 0 -0.004743
3 4 2 0 -1 -0.004743
3 4 2 0 0 -0.004744
3 4 2 2 -1 -0.004744
3 4 2 2 0 -0.004743
3 4 0 0 -2 0.009578
3 4 0 0 1 0.009578
3 3 -1 -2 -1 0.005599
3 3 -1 -2 1 0.015426
3 3 -1 1 -1 0.005599
3 3 -1 1 1 0.015426
3 3 1 -1 -1 0.015426
3 3 1 -1 1 0.005599
3 3 1 2 -1 0.015426
3 3 1 2 1 0.005599
3 3 -2 -1 -1 0.015426
3 3 -2 -1 1 0.005599
3 3 2 1 -1 0.005599
3 3 2 1 1 0.015426
3 4 -1 -1 -2 0.001206
3 4 -1 -1 1 0.001206
3 4 -1 0 -2 0.001206
3 4 -1 0 1 0.001206
3 4 0 -1 -2 0.001206
3 4 0 -1 1 0.001206
3 4 0 1 -2 0.001206
3 4 0 1 1 0.001206
3 4 1 0 -2 0.001206
3 4 1 0 1 0.001206
3 4 1 1 -2 0.001206
3 4 1 1 1 0.001206
3 3 -2 -2 -1 0.006599
3 3 -2 -2 1 0.006599
3 3 -2 0 -1 0.006599
3 3 -2 0 1 0.006599
3 3 0 -2 -1 0.006599
3 3 0 -2 1 0.006599
3 3 0 2 -1 0.006599
3 3 0 2 1 0.006599
3 3 2 0 -1 0.006599
3 3 2 0 1 0.006599
3 3 2 2 -1 0.006599
3 3 2 2 1 0.006599
3 3 -1 -3 0 -0.000200
3 3 -1 2 0 -0.000200
3 3 1 -2 0 -0.000200
3 3 1 3 0 -0.000200
3 3 -3 -2 0 -0.000200
3 3 -3 -1 0 -0.000200
3 3 -2 -3 0 -0.000200
3 3 -2 1 0 -0.000200
3 3 2 -1 0 -0.000200
3 3 2 3 0 -0.000200
3 3 3 1 0 -0.000200
3 3 3 2 0 -0.000200
3 4 -1 -3 -1 -0.001098
3 4 -1 -3 0 -0.001098
3 4 -1 2 -1 -0.001098
3 4 -1 2 0 -0.001098
3 4 1 -2 -1 -0.001098
3 4 1 -2 0 -0.001098
3 4 1 3 -1 -0.001098
3 4 1 3 0 -0.001098
3 4 -3 -2 -1 -0.001098
3 4 -3 -2 0 -0.001098
3 4 -3 -1 -1 -0.001098
3 4 -3 -1 0 -0.001098
3 4 -2 -3 -1 -0.001098
3 4 -2 -3 0 -0.001098
3 4 -2 1 -1 -0.001098
3 4 -2 1 0 -0.001098
3 4 2 -1 -1 -0.001098
3 4 2 -1 0 -0.001098
3 4 2 3 -1 -0.001098
3 4 2 3 0 -0.001098
3 4 3 1 -1 -0.001098
3 4 3 1 0 -0.001098
3 4 3 2 -1 -0.001098
3 4 3 2 0 -0.001098
3 4 -1 -2 -2 -0.000649
3 4 -1 -2 1 -0.000649
3 4 -1 1 -2 -0.000649
3 4 -1 1 1 -0.000649
3 4 1 -1 -2 -0.000649
3 4 1 -1 1 -0.000649
3 4 1 2 -2 -0.000649
3 4 1 2 1 -0.000649
3 4 -2 -1 -2 -0.000649
3 4 -2 -1 1 -0.000649
3 4 2 1 -2 -0.000649
3 4 2 1 1 -0.000649
3 3 0 -3 0 -0.000470
3 3 0 3 0 -0.000470
`

How to write bravis lattice vectors for layered 2D structures

For 2D systems with a small height in the c-axis (For example, 2D buckled structures like silicone, InAs etc )how do we write the third bravis lattice vectors? For plane 2D systems like graphene, I have seen that it is written as 0 0 1. But what about in systems with a certain height?

Compilation issue gfortran osx - rank mismatch

@anbergman ,The collaborator seems to have closed #11, so I cannot reopen the question.Sorry to bother you again. After I installed the osx compiler, I got the error shown in the figure below when I recompile. Do you know what this is? What should I do next?

I think the possible reason for the above error is that the gcc version does not match scipy, so I try to enter brew cask install gfortran,But the following error occurred again, please correct me

Thanks again for your help

Skyrmion number

Hi,

I am doing Monte Carlo simulations of a 3D layered system with hexagonal lattice. I would like to save Pontryagin index of the magnetic texture. In inpsd.dat I set skyno=Y. I received output file sknumber.jobid.out, however, the calculated quantity is always NaN. Is there any restriction for calculating the Pontryagin index?

Thanks,
Pavel

Can't reproduce adiabatic magnon spectra for hcp Co

Hello UppASD developers

Firstly, thank you for developing such a code.

I am trying to reproduce some of the magnon spectra. I am able to do it for BCC Fe as well as FCC Co. However, when I am trying hcp systems e.g. hcp Co, I am unable to do it. I am unable to reproduce the Dirac cone (linear crossing) at the K-point (the reference figure is attached). I noticed someone reported such a mistake before and the developers replied that the issue has been resolved in the new issue. However, I am facing the same issue again. Can you find the mistake in my files? I have attached the input files. The exchange file has been generated using SPRKKR.

inpsd.dat
########################################################################
simid hcpConew
ncell 50 50 50 System size
BC P P P Boundary conditions (0=vacuum, P=periodic

cell 1.0000000000 0.0000000000 0.0000000000
-0.5000000000 0.8660254000 0.0000000000
0.0000000000 0.0000000000 1.6028376100
Sym 0 Symmetry of lattice (0 for no, 1 for cubic, 2 for 2d cubic, 3 for hexagonal)
posfile ./posfile
momfile ./momfile
exchange ./jASD2
maptype 2
SDEalgh 1 SDE solver: 1=midpoint, 2=heun, 3=heun3, 4=Heun_proper, 5=Depondt
Initmag 3 Initial config of moments (1=random, 2=cone, 3=spec., 4=file)
Mensemble 1
ip_mode N Initial phase parameters
ip_temp 1.0d-12 --
ip_mcNstep 1
mode S S=SD, M=MC
temp 1.0d-12 Measurement phase parameters
Nstep 1
damping 0.5
timestep 1.0e-16

do_ams Y
qpoints F Flag for q-point generation (F=file,A=automatic,C=full cell)
qfile ./qfile
do_magdos Y
########################################################
posfile
1 1 0.3333 0.6667 0.2500
2 1 0.6667 0.3333 0.7500
########################################################
momfile
1 1 1.5114 0.0 0.0 1.0
2 1 1.5114 0.0 0.0 1.0
########################################################

Thank you in advance for your help.

Calculation of the magnon spectra from ASD simulations of S(q;w)

How can I run UppASD in parallel?

Hi
I would like to run UppASD in parallel. I set the parallel option to '-DOMP' for using OpenMP in Makefile.gfortran file. Then I installed it following:
./setup_UppASD.sh
make gfortran
When I run UppASD in parallel, it does not run in parallel, the output of my system is repeated in the output file. Can you tell me how to do it?
Thank you.

My computer doesn't recognize ASD_GUI as a package

I'm only a beginner in UppASD, and I have got problems with ASD_GUI. My computer doesn't recognize ASD_GUI as a package. What shall I do to fix the bug?

(ASD_GUI_env) ..@..:~/UppASD-tutorial/content/finitetemp/SingleSpin$ python ~/UppASD/ASD_GUI/ASD_GUI/ASD_GUI.py
Traceback (most recent call last):
File "/home/np/UppASD/ASD_GUI/ASD_GUI/ASD_GUI.py", line 40, in
from ASD_GUI.UI.ASDUIDriver import UppASDVizMainWindow
File "/home/np/UppASD/ASD_GUI/ASD_GUI/ASD_GUI.py", line 40, in
from ASD_GUI.UI.ASDUIDriver import UppASDVizMainWindow
ModuleNotFoundError: No module named 'ASD_GUI.UI'; 'ASD_GUI' is not a package

Heat bath error

Using heat bath Monte Carlo implemented in the latest UppASD version we were studying 2D Heisenberg model on a square lattice with Dzyaloshinskii-Moriya interaction (DMI). For various values of magnetic field (B) and DMI constant (D) we constructed a phase diagram. However, this diagram substantially differs from those published in the literature. Thus we did the same simulations with Metropolis algorithm, which gives phase diagram consistent with previous studies. We analyzed the heat bath implementation in UppASD and we believe we found a mistake in the subroutine flip_h.

The phase diagrams obtained using heat bath and Metropolis algorithms are shown in the attached pdf file, where we also describe the potential issue in the code. We also show how the results change when the problematic piece of code is fixed.

UppASD_heat_bath.pdf

Questions around the magnetization switching

Dear all,

As a newcomer to atomistic spin dynamics, I found that the commonly used external magnetic field in the manual and references are in the order of 100~1000 Tesla, which is a very large quantity in my past cognition. I am wondering if there exists a scaling relationship between the simulations in our ASD and the realistic experiments.

By the way, during the simulations without anisotropy coupling and single-ion anisotropy, my results show stable magnetic moments along one certain direction, and the switching processes require a large external field as well. However, I do not understand what the reason for these phenomena is, given the isotropy spin Hamiltonian.

Grateful that anyone could answer my questions. Thank you very much!!

With best regards,
Ken Wang

Tensorial input order

Hi!

I'm an undergrad student working on Curie temperature simulation.
I'm wondering how the tensorial input file is set up. Is the order of the coefficients the same as for the anisotropic exchange coupling (J_xx J_yy J_zz J_xy J_xz J_yz) or having nine components does it take the more tipical row-wise input (J_xx J_xy J_xz J_yx J_yy J_yz J_zx J_zy J_zz)?

Marcell

Capturing two magnetic transitions

Dear Experts,

Is it possible to capture two successive magnetic transitions within a system using UppASD? If so, could you please provide guidance on how to achieve this?

Best regards,
Lokanath

Error on setup_UppASD.sh

Using Linux I get an error when running setup_UppASD.sh and CUDA is detected.
In source/make/suggestProfiles.py the nvcc variable is in bytes not a string, so it fails at line 166. A solution will be to add nvcc = nvcc.decode("utf-8") somewhere above.

Regards,
Simon

Is there any possiblilty to run UppASD on multiple GPU cards?

I have two PH402 GPU card, and I wonder if it is possible to run UppASD in GPU mode utilizing two or more GPU cards?

Question on improving specific heat under high external fields

Dear sir,

My name is Kyohoon Ahn, who is a postdoctoral researcher at the institute of physics of the Czech academy of sciences.
I thank you very much for the great code, UppASD :-)

Recently, I am working on a ferromagnetic material, using the quasiharmonic approximation (QHA) under high external fields.

I got some test-results on the specific heat. Could you please see the attached file ...?
test.pdf
It seems that the results of 0~20 Tesla are good, while the results above 20 Tesla are questionable.

I think that the origin of the problem is too small number of active magnons under high external fields (i.e., big magnon gaps).
So, the resolution is not good for the specific heat, which is described by C_v = (〈E^2〉-〈E〉^2)/(k_B*T^2).

I would like to ask you some questions about the problem.
Could you give me some comments or advice for it ...?

(Q1) Is there any good way to improve the behavior under high external fields?
Currently, I am using the options below:

A primitive cell with four magnetic sites.
System size of 40x40x40 cells.
Monte-Calro approach with 100000 initialization steps and 500000 measurement steps.

(Q2) Can I ask your opinion on the shape of the specific heat, under high fields?
I am wondering whether the specific heat is

going to touch the zero value, or
going to be close to zero, but cannot touch the zero, or
going to converge to a finite small value.
Do you have some experience about it ...?

Thank you very much for reading my questions.
Any comments and suggestions will be very helpful for me.

Thanks again, and
Have a nice day :>

With best regards,
Kyohoon

compiling problem of uppASD

Dear colleagues
I downloaded uppASD using the command https://github.com/UppASD/UppASD.git.
Then, I tried to compile the code using " make gfortran ", therefore the
compilation was crashed.
my gfortran version is " GNU Fortran (Ubuntu 9.3.0-17ubuntu1~20.04) 9.3.0 ".
I attach here some screenshot to show what happened with me when trying to compile the code.
Thanks a lot for your help
Kind regards
Dr. Tarek Hammad.

Incorrect magnon dispersion for materials without inversion symmetry

UppASD does not generate the expected magnon dispersion for a Honeycomb ferromagnet [1], I've traced the issue to the following lines:

UppASD/source/SpinWaves/ams.f90

Lines 209 to 213 in 67f2772

 ! The realness of A has been questioned. 

 !According to Essenberger et. al PRB 84, 174425 (2011) Eqn. 22 it is correctly so. 

 do iq=1,nq 

 A(:,:,iq)=real(A(:,:,iq)) 

 end do

and,

UppASD/source/SpinWaves/ams.f90

Lines 1290 to 1295 in 67f2772

 ! The realness of A has been questioned. 

 !According to Essenberger et. al PRB 84, 174425 (2011) Eqn. 22 it is correctly so. 

 do iq=1,nq 

 A(:,:,iq)=real(A(:,:,iq)) 

 Ad(:,:,iq)=real(Ad(:,:,iq)) 

 end do

Removing them seems to give the expected results, with a linear crossing around the K point. In materials with symmetry inversion these matrix terms are real, so this issue doesn't affect them. I can provide a PR with these changes.

[1] Pershoguba, S.S., Banerjee, S., Lashley, J.C., Park, J., \AAgren, H., Aeppli, G., Balatsky, A.V., 2018. Dirac magnons in honeycomb ferromagnets. Physical Review X 8, 011010.

About uppasd installation issues

Dear UppASD team,
Hello, I would like to ask you how to install the uppasd software. I downloaded your code base, unzip it, run the terminal in the folder, and enter ./setup_UppASD.sh,Then I typed make gfortran-osx, but the error as shown in the figure was returned. Can you tell me what to do, thanks for your help!

I am using MacOS 10.15.6

Neel Temprature

Is it possible to calculate the Neel temperature using the UppASD code? If Yes, Can you tell me how to do it?

do_prnstruct gives seg fault for certain random alloys

I've been running simulations on a multilayer, defined by a unit cell that stretches the thickness of the layers. Each atomic layer is it's own material for data analysis purposes. The simulations went fine, but then we wanted to introduce vacancies by using the random alloy feature. Everything I tried gave segmentation fault.

The FeCo example that comes with UppASD works fine, of course. I tried adding more materials and more atoms to the unit cell, to see when the problems would appear, with the following results:

1 atom, 2 materials. No problem.
1 atom, 3 materials. No problem.
2 atoms, 2 materials. No problem.
2 atoms, 3 materials. No problem.
3 atoms, 2 materials. No problem.
3 atoms, 3 materials. Segmentation fault.

The program only crashes like this when do_prnstruct is set to 1 or 2. To prevent it from crashing while using do_prnstruct, the exchange file (jASD) had to be changed. After adding "dummy couplings", that do not seem to make sense, the simulation ran without crashing. These dummy couplings added symmetry to the exchange file with respect to the unit cell coordinates, but this symmetry was not required for the case of 3 atoms and 2 materials (and was already present in the other simulations).

When turning do_prnstruct off and comparing the simulations with and without dummy couplings, there is a significant difference in the estimated mean field Curie temperature. Maybe this means that I am the dummy, and not the couplings. If someone could explain how, that would be much appreciated.

The input files for the above simulations are attached. For 2 and 3 atoms, the periodic exchange (in z) was excluded from jASD, just to make them shorter and easier to read. Other changes to exchange values and atomic moments were also made just to make it easier to read.

dummyCouplingsTest.zip

EDIT: It seems the system size also matters: Change from 8x8x1 to 4x4x1 and neither exchange file works, both result in a crash. Change 8x8x1 to 5x5x1 and the exchange file without dummy couplings suddenly works. I really don't know what's going on.

EDIT 2 (23/9 2021): With Anders help I now know that it is do_stiffness that is the issue and not do_prnstruct. do_prnstruct can be turned on as long as do_stiffness is off. The problem also seems to be more specifically about vacancies and not random alloys in general. Increasing the occupancies in posfile until there were no vacancies seemed to remove the problem. Some vacancies could be introduced without problem but around 30% vacancies the simulation would crash again. I did not bother exactly determining the percentage as it is probably affected by the size of the system (see previous edit).
If vacancies really are the only problem then I guess the issue is solved because one could always use atoms with very weak moments and exchange couplings instead of vacancies.

Question about myMovie3.py

Traceback (most recent call last):
File "myMovie3.py", line 491, in
vecz,colz=(readVectorsData(directionsFile,frame,nrAtoms,Nmax))
File "myMovie3.py", line 74, in readVectorsData
x, y, z = float(data[4]), float(data[5]), float(data[6])
IndexError: list index out of range

Update of conda environment for ASD_GUI

The instruction for creating a conda environment for the ASD_GUI needs to be updated

The program does not work on AMD processors

It seems to me that the program does not work on AMD processors. It is extremely slow in performing the simulations. Could this be a compiler issue for AMD processors?

compiler versions for compiling with Cuda

Hi
Would you please let me know, which compilers version do you use for compiling with Cuda. I mean, versions of
gcc, g++, gfortran, make, gmake, cmake, cuda
mkl, blas, lapack

Reagrds
Fariba
IASBS

Problem with ASD_GUI

Hi,
I have just started learning UppASD by following the tutorials. Currently, I am facing an issue with ASD_GUI, I need to visualize the simulation results.
I am getting the following error after I run the command "asd_gui". I am trying on my local machine with Ubuntu 22.04.2 LTS.
Kindly help
Thanks

rohit@rohit-Latitude-5420:~/Downloads/UppASD-master/ASD_GUI$ asd_gui
X Error of failed request: BadWindow (invalid Window parameter)
Major opcode of failed request: 2 (X_ChangeWindowAttributes)
Resource id in failed request: 0x1
Serial number of failed request: 7
Current serial number in output stream: 9

Compiled UppASD is not utilizing GPU

I recently compiled UppASD on my server using make ifort-cuda parameter.
The compilation was successful, however, when I run the tests in the examples folder, I found out that the compiled program wasn't utilizing the Nvida GPU by checking nvidia-smi. The output of nvida-smi looks like this:

Sun Jul 19 17:47:13 2020
+-----------------------------------------------------------------------------+
| NVIDIA-SMI 410.48                 Driver Version: 410.48                    |
|-------------------------------+----------------------+----------------------+
| GPU  Name        Persistence-M| Bus-Id        Disp.A | Volatile Uncorr. ECC |
| Fan  Temp  Perf  Pwr:Usage/Cap|         Memory-Usage | GPU-Util  Compute M. |
|===============================+======================+======================|
|   0  PH402 SKU 200	   Off  | 00000000:08:00.0 Off |                  N/A |
| N/A   50C    P0    37W / 140W |     10MiB / 32630MiB |      0%      Default |
+-------------------------------+----------------------+----------------------+
|   1  PH402 SKU 200	   Off  | 00000000:09:00.0 Off |                  N/A |
| N/A   44C    P0    38W / 140W |     10MiB / 32630MiB |      0%      Default |
+-------------------------------+----------------------+----------------------+

+-----------------------------------------------------------------------------+
| Processes:                                                       GPU Memory |
|  GPU       PID   Type   Process name                             Usage      |
|=============================================================================|
|  No running processes found                                                 |
+-----------------------------------------------------------------------------+

The output of ./setup_Upp_ASD.sh looks like this:

% ./setup_UppASD.sh
---------------UppASD-setup-script---------------
    __  __          ___   _______    ____  ___
   / / / /__  ___  / _ | / __/ _ \  / __/ / _ \
  / /_/ / _ \/ _ \/ __ |_\ \/ // / /__ \_/ // /
  \____/ .__/ .__/_/ |_/___/____/ /____(_)___/
      /_/  /_/
-------------------------------------------------
  This scripts sets up the UppASD build system
 No files will be installed outside this folder
-------------------------------------------------
  *Creating makefile and object dependencies
  *Scanning the system for available compilers
-------------UppASD-profile-helper---------------
    __  __          ___   _______    ____  ___
   / / / /__  ___  / _ | / __/ _ \  / __/ / _ \
  / /_/ / _ \/ _ \/ __ |_\ \/ // / /__ \_/ // /
  \____/ .__/ .__/_/ |_/___/____/ /____(_)___/
      /_/  /_/
------------------------------------------------
    Probing system for compilers/libraries

   GNU Fortran compiler found, version 6.5.0
   Intel Fortran compiler found, version 18.0.0
   Nvidia CUDA compiler found

        Suggested compilation profiles
           (may need manual tuning)
  ifort-nomkl; ifort-cuda-nomkl

  Suggested CUDA paths: (please edit profile)
    CUDA_INSTALL_PATH =  /usr/local/cuda-10.0
    CUDA_INCLUDE_PATH =  /usr/local/cuda-10.0/include
    CUDA_LIBRARY_PATH =  /usr/local/cuda-10.0/lib64
------------------------------------------------
     Compile the code by: make <profile>
     or: make PROFILE=<profile> PROG=target
------------------------------------------------

Incorrect Curie temperature

Hello UppASD users

I am trying to calculate the Tc value for MnSb system. It has hexagonal symmetry. I have calculated the exchange values. While performing ASD simulations at finite temperatures, the magnetic moment collapses to zero at 50 K itself. The Tc of MnSb is ~600K. The out.log file shows the Tc estimated by mean-field approximation is 626 K which is similar to the reported value. But I can't understand the problem happening with ASD simulations. Below are my input files.

Thank you in advance for your help.

inpsd.dat
simid hcpMnSb1
ncell 12 12 12 System size
BC P P P Boundary conditions (0=vacuum, P=periodic)
cell 0.86602540 -0.50000000 0.00000000
0.00000000 1.00000000 0.00000000
0.00000000 0.00000000 1.36805318
Sym 0 Symmetry of lattice (0 for no, 1 for cubic, 2 for 2d cubic, 3 for hexagonal)
posfile ./posfile
momfile ./momfile
exchange ./jfile
##anisotropy ./kfile
DEalgh 1 SDE solver: 1=midpoint, 2=heun, 3=heun3, 4=Heun_proper, 5=Depondt
Initmag 3 Initial config of moments (1=random, 2=cone, 3=spec., 4=file)
#restartfile ./restart.hcpMnSb1.out
Mensemble 5
maptype 2

ip_mode M Initial phase parameters
ip_temp TEMP --
ip_mcNstep 10000 --
##mode H S=SD, M=MC
##temp TEMP Measurement phase parameters
##mcNstep 20000
mode S S=SD, M=MC
temp TEMP Measurement phase parameters
Nstep 20000
damping 0.1
timestep 1.0e-16
do_avrg Y Measure averages
do_cumu Y
cumu_step 50
cumu_buff 10
do_tottraj N Measure moments
tottraj_step 1000
plotenergy 1
alat 4.15783e-10

#######################################################################
2. posfile

1 1 0.000000000000 0.000000000000 0.000000000000
2 1 0.000000000000 0.000000000000 0.684026589700

#######################################################################

momfile

1 1 3.86 0.0 0.0 1.0
2 1 3.86 0.0 0.0 1.0

jfile

  1    1    0  0  0     0.000000000      0.000
  1    2    0  0 -1     2.649401284      0.684
  1    2    0  0  0     2.649401284      0.684
  1    1    0 -1  0     0.591916238      1.000
  1    1   -1 -1  0     0.591214848      1.000
  1    1    1  0  0     0.591214848      1.000   
  1    1   -1  0  0     0.591214848      1.000
  1    1    1  1  0     0.591214848      1.000
  1    1    0  1  0     0.591916238      1.000
  1    2    0 -1 -1    -0.293866362      1.212
  1    2   -1 -1 -1    -0.296310560      1.212
  1    2    1  0 -1    -0.296310560      1.212
  1    2   -1  0 -1    -0.296310560      1.212
  1    2    1  1 -1    -0.296310560      1.212
  1    2    0  1 -1    -0.293866362      1.212
  1    2    0 -1  0    -0.293866362      1.212
  1    2   -1 -1  0    -0.296310560      1.212
  1    2    1  0  0    -0.296310560      1.212
  1    2   -1  0  0    -0.296310560      1.212
  1    2    1  1  0    -0.296310560      1.212
  1    2    0  1  0    -0.293866362      1.212
  1    1    0  0 -1    -0.295206582      1.368
  1    1    0  0  1    -0.295206582      1.368
  1    1    0 -1 -1    -0.006698350      1.695
  1    1   -1 -1 -1    -0.006664439      1.695
  1    1    1  0 -1    -0.007565949      1.695
  1    1   -1  0 -1    -0.006664439      1.695
  1    1    1  1 -1    -0.007565949      1.695
  1    1    0  1 -1    -0.006698350      1.695
  1    1    0 -1  1    -0.006698350      1.695
  1    1   -1 -1  1    -0.007565949      1.695
  1    1    1  0  1    -0.006664439      1.695
  1    1   -1  0  1    -0.007565949      1.695
  1    1    1  1  1    -0.006664439      1.695
  1    1    0  1  1    -0.006698350      1.695
  1    1   -1 -2  0    -0.093172393      1.732
  1    1    1 -1  0    -0.093172393      1.732
  1    1   -2 -1  0    -0.091710265      1.732
  1    1    2  1  0    -0.091710265      1.732
  1    1   -1  1  0    -0.093172393      1.732
  1    1    1  2  0    -0.093172393      1.732
  1    2   -1 -2 -1     0.187058442      1.862
  1    2    1 -1 -1     0.187058435      1.862
  1    2   -2 -1 -1     0.187487796      1.862
  1    2    2  1 -1     0.187487803      1.862
  1    2   -1  1 -1     0.187058442      1.862
  1    2    1  2 -1     0.187058435      1.862
  1    2   -1 -2  0     0.187058435      1.862
  1    2    1 -1  0     0.187058442      1.862
  1    2   -2 -1  0     0.187487803      1.862
  1    2    2  1  0     0.187487795      1.862
  1    2   -1  1  0     0.187058435      1.862
  1    2    1  2  0     0.187058442      1.862
  1    1    0 -2  0    -0.000743643      2.000
  1    1   -2 -2  0    -0.001031077      2.000
  1    1    2  0  0    -0.001031077      2.000
  1    1   -2  0  0    -0.001031077      2.000
  1    1    2  2  0    -0.001031077      2.000
  1    1    0  2  0    -0.000743643      2.000
  1    2    0  0 -2    -0.053547116      2.052
  1    2    0  0  1    -0.053547116      2.052
  1    2    0 -2 -1    -0.017667650      2.114
  1    2   -2 -2 -1    -0.016850696      2.114
  1    2    2  0 -1    -0.016850696      2.114
  1    2   -2  0 -1    -0.016850696      2.114
  1    2    2  2 -1    -0.016850696      2.114
  1    2    0  2 -1    -0.017667650      2.114
  1    2    0 -2  0    -0.017667650      2.114
  1    2   -2 -2  0    -0.016850696      2.114
  1    2    2  0  0    -0.016850696      2.114
  1    2   -2  0  0    -0.016850696      2.114
  1    2    2  2  0    -0.016850696      2.114
  1    2    0  2  0    -0.017667650      2.114
  1    1   -1 -2 -1     0.019479772      2.207
  1    1    1 -1 -1     0.010106578      2.207
  1    1   -2 -1 -1     0.009688442      2.207
  1    1    2  1 -1     0.019415873      2.207
  1    1   -1  1 -1     0.019479772      2.207
  1    1    1  2 -1     0.010106578      2.207
  1    1   -1 -2  1     0.010106578      2.207
  1    1    1 -1  1     0.019479772      2.207
  1    1   -2 -1  1     0.019415873      2.207
  1    1    2  1  1     0.009688442      2.207
  1    1   -1  1  1     0.010106578      2.207
  1    1    1  2  1     0.019479772      2.207
  1    2    0 -1 -2    -0.011451936      2.283
  1    2   -1 -1 -2    -0.010869846      2.283
  1    2    1  0 -2    -0.010869846      2.283
  1    2   -1  0 -2    -0.010869846      2.283
  1    2    1  1 -2    -0.010869846      2.283
  1    2    0  1 -2    -0.011451936      2.283
  1    2    0 -1  1    -0.011451936      2.283
  1    2   -1 -1  1    -0.010869846      2.283
  1    2    1  0  1    -0.010869846      2.283
  1    2   -1  0  1    -0.010869846      2.283
  1    2    1  1  1    -0.010869846      2.283
  1    2    0  1  1    -0.011451936      2.283
  1    1    0 -2 -1     0.013467558      2.423
  1    1   -2 -2 -1     0.013536654      2.423
  1    1    2  0 -1     0.013284461      2.423
  1    1   -2  0 -1     0.013536654      2.423
  1    1    2  2 -1     0.013284461      2.423
  1    1    0  2 -1     0.013467558      2.423
  1    1    0 -2  1     0.013467558      2.423
  1    1   -2 -2  1     0.013284461      2.423
  1    1    2  0  1     0.013536654      2.423
  1    1   -2  0  1     0.013284461      2.423
  1    1    2  2  1     0.013536654      2.423
  1    1    0  2  1     0.013467558      2.423
  1    1   -1 -3  0    -0.007481392      2.646
  1    1    1 -2  0    -0.007481392      2.646
  1    1   -2 -3  0    -0.007654601      2.646
  1    1    2 -1  0    -0.007654601      2.646
  1    1   -3 -2  0    -0.007709986      2.646
  1    1    3  1  0    -0.007709986      2.646
  1    1   -3 -1  0    -0.007709986      2.646
  1    1    3  2  0    -0.007709986      2.646
  1    1   -2  1  0    -0.007654601      2.646
  1    1    2  3  0    -0.007654601      2.646
  1    1   -1  2  0    -0.007481392      2.646
  1    1    1  3  0    -0.007481392      2.646
  1    2   -1 -2 -2     0.011778914      2.685
  1    2    1 -1 -2     0.011778913      2.685
  1    2   -2 -1 -2     0.012103075      2.685
  1    2    2  1 -2     0.012103076      2.685
  1    2   -1  1 -2     0.011778914      2.685
  1    2    1  2 -2     0.011778913      2.685
  1    2   -1 -2  1     0.011778913      2.685
  1    2    1 -1  1     0.011778914      2.685
  1    2   -2 -1  1     0.012103076      2.685
  1    2    2  1  1     0.012103075      2.685
  1    2   -1  1  1     0.011778913      2.685
  1    2    1  2  1     0.011778914      2.685
  1    2   -1 -3 -1     0.009332159      2.733
  1    2    1 -2 -1     0.009332161      2.733
  1    2   -2 -3 -1     0.009175301      2.733
  1    2    2 -1 -1     0.009175303      2.733
  1    2   -3 -2 -1     0.009483870      2.733
  1    2    3  1 -1     0.009483868      2.733
  1    2   -3 -1 -1     0.009483870      2.733
  1    2    3  2 -1     0.009483868      2.733
  1    2   -2  1 -1     0.009175301      2.733
  1    2    2  3 -1     0.009175303      2.733
  1    2   -1  2 -1     0.009332159      2.733
  1    2    1  3 -1     0.009332161      2.733
  1    2   -1 -3  0     0.009332161      2.733
  1    2    1 -2  0     0.009332159      2.733
  1    2   -2 -3  0     0.009175303      2.733
  1    2    2 -1  0     0.009175301      2.733
  1    2   -3 -2  0     0.009483868      2.733
  1    2    3  1  0     0.009483870      2.733
  1    2   -3 -1  0     0.009483868      2.733
  1    2    3  2  0     0.009483870      2.733
  1    2   -2  1  0     0.009175303      2.733
  1    2    2  3  0     0.009175301      2.733
  1    2   -1  2  0     0.009332161      2.733
  1    2    1  3  0     0.009332159      2.733
  1    1    0  0 -2     0.029657689      2.736
  1    1    0  0  2     0.029657689      2.736
  1    2    0 -2 -2    -0.017861480      2.865
  1    2   -2 -2 -2    -0.017209141      2.865
  1    2    2  0 -2    -0.017209141      2.865
  1    2   -2  0 -2    -0.017209141      2.865
  1    2    2  2 -2    -0.017209141      2.865
  1    2    0  2 -2    -0.017861480      2.865
  1    2    0 -2  1    -0.017861480      2.865
  1    2   -2 -2  1    -0.017209141      2.865
  1    2    2  0  1    -0.017209141      2.865
  1    2   -2  0  1    -0.017209141      2.865
  1    2    2  2  1    -0.017209141      2.865
  1    2    0  2  1    -0.017861480      2.865
  1    1    0 -1 -2     0.007558521      2.913
  1    1   -1 -1 -2     0.007373962      2.913
  1    1    1  0 -2     0.007140551      2.913
  1    1   -1  0 -2     0.007373962      2.913
  1    1    1  1 -2     0.007140551      2.913
  1    1    0  1 -2     0.007558521      2.913
  1    1    0 -1  2     0.007558521      2.913
  1    1   -1 -1  2     0.007140551      2.913
  1    1    1  0  2     0.007373962      2.913
  1    1   -1  0  2     0.007140551      2.913
  1    1    1  1  2     0.007373962      2.913
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  2    2   -2 -1 -2     0.001736014      3.238
  2    2    2  1 -2    -0.012375002      3.238
  2    2   -1  1 -2    -0.012423146      3.238
  2    2    1  2 -2     0.002011840      3.238
  2    2   -1 -2  2     0.002011840      3.238
  2    2    1 -1  2    -0.012423146      3.238
  2    2   -2 -1  2    -0.012375002      3.238
  2    2    2  1  2     0.001736014      3.238
  2    2   -1  1  2     0.002011840      3.238
  2    2    1  2  2    -0.012423146      3.238
  2    2    0 -3 -1     0.005062756      3.297
  2    2   -3 -3 -1     0.004915975      3.297
  2    2    3  0 -1     0.005029021      3.297
  2    2   -3  0 -1     0.004915975      3.297
  2    2    3  3 -1     0.005029021      3.297
  2    2    0  3 -1     0.005062756      3.297
  2    2    0 -3  1     0.005062756      3.297
  2    2   -3 -3  1     0.005029021      3.297
  2    2    3  0  1     0.004915975      3.297
  2    2   -3  0  1     0.005029021      3.297
  2    2    3  3  1     0.004915975      3.297
  2    2    0  3  1     0.005062756      3.297
  2    1   -1 -3 -1    -0.007263039      3.348
  2    1    1 -2 -1    -0.007263042      3.348
  2    1   -2 -3 -1    -0.007298653      3.348
  2    1    2 -1 -1    -0.007298657      3.348
  2    1   -3 -2 -1    -0.007104067      3.348
  2    1    3  1 -1    -0.007104064      3.348
  2    1   -3 -1 -1    -0.007104067      3.348
  2    1    3  2 -1    -0.007104064      3.348
  2    1   -2  1 -1    -0.007298653      3.348
  2    1    2  3 -1    -0.007298657      3.348
  2    1   -1  2 -1    -0.007263039      3.348
  2    1    1  3 -1    -0.007263042      3.348
  2    1   -1 -3  2    -0.007263042      3.348
  2    1    1 -2  2    -0.007263039      3.348
  2    1   -2 -3  2    -0.007298657      3.348
  2    1    2 -1  2    -0.007298653      3.348
  2    1   -3 -2  2    -0.007104064      3.348
  2    1    3  1  2    -0.007104067      3.348
  2    1   -3 -1  2    -0.007104064      3.348
  2    1    3  2  2    -0.007104067      3.348
  2    1   -2  1  2    -0.007298657      3.348
  2    1    2  3  2    -0.007298653      3.348
  2    1   -1  2  2    -0.007263042      3.348
  2    1    1  3  2    -0.007263039      3.348
  2    2    0 -2 -2    -0.009375866      3.389
  2    2   -2 -2 -2    -0.009468211      3.389
  2    2    2  0 -2    -0.009272597      3.389
  2    2   -2  0 -2    -0.009468211      3.389
  2    2    2  2 -2    -0.009272597      3.389
  2    2    0  2 -2    -0.009375866      3.389
  2    2    0 -2  2    -0.009375866      3.389
  2    2   -2 -2  2    -0.009272597      3.389
  2    2    2  0  2    -0.009468211      3.389
  2    2   -2  0  2    -0.009272597      3.389
  2    2    2  2  2    -0.009468211      3.389
  2    2    0  2  2    -0.009375866      3.389
  2    1    0  0 -2     0.007490615      3.420
  2    1    0  0  3     0.007490615      3.420
  2    2   -2 -4  0     0.001670161      3.464
  2    2    2 -2  0     0.001670161      3.464
  2    2   -4 -2  0     0.001402376      3.464
  2    2    4  2  0     0.001402376      3.464
  2    2   -2  2  0     0.001670161      3.464
  2    2    2  4  0     0.001670161      3.464

Histogram of the energy distribution of a single spin in UppASD

Hello,
How can I extract the data for the histogram of the energy distribution of the atomic spins in UppASD?
I cannot find anything in the manual or examples folder.
Thank you.

ASD_GUI.py not working on remote desktops

In certain X-window environments including remote desktop solutions such as ThinLinc, the GUI can not run properly.

This seems to often be a server-side OpenGL issue as evident from error messages such as:
(ASD_GUI_env) [y_andbe@tetralith2 DEMO]$ python3 ~/UppASD_gitlab/ASD_GUI/ASD_GUI.py 2022-04-21 10:19:11.340 ( 4.770s) [ AE85DEC0]vtkOpenGLRenderWindow.c:499 ERR| vtkXOpenGLRenderWindow (0x55e2079c9680): Unable to find a valid OpenGL 3.2 or later implementation. Please update your video card driver to the latest version. If you are using Mesa please make sure you have version 11.2 or later and make sure your driver in Mesa supports OpenGL 3.2 such as llvmpipe or openswr. If you are on windows and using Microsoft remote desktop note that it only supports OpenGL 3.2 with nvidia quadro cards. You can use other remoting software such as nomachine to avoid this issue.

	! The realness of A has been questioned.
	!According to Essenberger et. al PRB 84, 174425 (2011) Eqn. 22 it is correctly so.
	do iq=1,nq
	A(:,:,iq)=real(A(:,:,iq))
	end do

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