The stacksize might be too small. Increase the stacksize and rerun the code
The stacksize might be too small. Increase the stacksize and rerun the code
```
```
ulimit -s unlimited
ulimit -s unlimited
export OMP_STACKSIZE=5G
export OMP_STACKSIZE=5G
```
```
Note that the second line is only used if the hybrid parallelization was used. The value 5G is also chosen arbitratily to be *large enough*.
Note that the second line is only used if the hybrid parallelization was used. The value 5G is also chosen arbitratily to be *large enough*.
*Note for aiida users: One should make sure to have the stacksize large enough in the code setup. This means adding the two statements above to the `Prepend text` while setting up the aiida code.*
*Note for aiida users: One should make sure to have the stacksize large enough in the code setup. This means adding the two statements above to the `Prepend text` while setting up the aiida code.*
---
---
##### 4.2 Error loading shared library
##### 4.2 Error loading shared library
**Symptoms:**
**Symptoms:**
The KKRhost code cannot be executed because of:
The KKRhost code cannot be executed because of:
```
```
bash-4.2$ ./kkr.x
bash-4.2$ ./kkr.x
./kkr.x: error while loading shared libraries: libmkl_intel_lp64.so: cannot open shared object file: No such file or directory
./kkr.x: error while loading shared libraries: libmkl_intel_lp64.so: cannot open shared object file: No such file or directory
```
```
**Fix:**
**Fix:**
The code was compiled with a different compiler/librabry environment. This happens for example if for compilation `source compiler-select intel` (PGI-1 in-house setup) was used while the code was executed in another shell where the envoronment is different (e.g. no or different `compiler-select` chosen).
The code was compiled with a different compiler/librabry environment. This happens for example if for compilation `source compiler-select intel` (PGI-1 in-house setup) was used while the code was executed in another shell where the envoronment is different (e.g. no or different `compiler-select` chosen).
To fix this one simply has to use the same environment for running as for compilation (e.g. in this example also run `source compiler-select intel` in the shell where the code is run).
To fix this one simply has to use the same environment for running as for compilation (e.g. in this example also run `source compiler-select intel` in the shell where the code is run).
*Note for aiida users: In the code setup one has to make sure to use the same environment for running as for compilation by adding the same `compiler-select` choice to the `Prepend text` in the code setup.*
*Note for aiida users: In the code setup one has to make sure to use the same environment for running as for compilation by adding the same `compiler-select` choice to the `Prepend text` in the code setup.*
---
---
##### 4.3 Voronoi does not find starting potential
##### 4.3 Voronoi does not find starting potential
**Symptoms:**
**Symptoms:**
The Voronoi code exits with (or similar for other potential file than Cu)
The Voronoi code exits with (or similar for other potential file than Cu)
```
```
$ ./voronoi.exe
$ ./voronoi.exe
...
...
**** JELLSTART POTENTIALS ****
**** JELLSTART POTENTIALS ****
From atom No. 1 to atom No. 1
From atom No. 1 to atom No. 1
Generating potential for atom 1 at site 1 with shape 1
Generating potential for atom 1 at site 1 with shape 1
Using database ....: ElementDataBase/Cu29.pot
Using database ....: ElementDataBase/Cu29.pot
Error in JELLSTART
Error in JELLSTART
Potential.............Cu29
Potential.............Cu29
Does not exist in the database
Does not exist in the database
```
```
**Fix:**
**Fix:**
The `ElementDataBase` directory is not seen by the voronoi code, it needs to be accessible from the directory in which the voronoi code is executed.
The `ElementDataBase` directory is not seen by the voronoi code, it needs to be accessible from the directory in which the voronoi code is executed.
Before running voronoi do
Before running voronoi do
```
```
ln -s <path-to-JuKKR-dir>/ElementDataBase .
ln -s <path-to-JuKKR-dir>/ElementDataBase .
```
```
then rerun voronoi which should work.
then rerun voronoi which should work.
*Note for aiida users: Make sure you add the linking to the `ElementDataBase` to the `Prepend text` of the voronoi code at the code setup.*
*Note for aiida users: Make sure you add the linking to the `ElementDataBase` to the `Prepend text` of the voronoi code at the code setup.*
---
---
#### 5. Fixing inconsistent inputs
#### 5. Fixing inconsistent inputs
These issues reflext an inconsistent choice in the input parameter but can be fixed if the `inputcard` is modified.
These issues reflects an inconsistent choice in the input parameter but can be fixed if the `inputcard` is modified.
##### 5.1 `R_LOG` too small
##### 5.1 `R_LOG` too small
**Symptoms:**
**Symptoms:**
The KKRhost code stops with the error message `Error creating newmesh!`:
The KKRhost code stops with the error message `Error creating newmesh!`:
serial number for files: JuKKR_v3.1-1825-g5e0f83a2_gnu-debug_20200302120953
serial number for files: JuKKR_v3.1-1825-g5e0f83a2_gnu-debug_20200302120953
Calling MADELUNG3D
Calling MADELUNG3D
Exited MADELUNG3D
Exited MADELUNG3D
ERORR: non-spherical part of the potential needs
ERORR: non-spherical part of the potential needs
to be inside the log panel (i.e. R_LOG too small)
to be inside the log panel (i.e. R_LOG too small)
atom (I1): 1
atom (I1): 1
R_LOG 0.10000000000000001
R_LOG 0.10000000000000001
Rmesh(IRMIN(I1), I1) 0.41880251818625097
Rmesh(IRMIN(I1), I1) 0.41880251818625097
IRMIN(I1) 276
IRMIN(I1) 276
STOP Error creating newmesh!
STOP Error creating newmesh!
```
```
**Fix:**
**Fix:**
The `R_LOG` parameter needs to be bigger than `Rmesh(IRMIN(I1), I1)`. In the above example we can fix this by changing/adding the `R_LOG` input in the `inputcard` with a larger value:
The `R_LOG` parameter needs to be bigger than `Rmesh(IRMIN(I1), I1)`. In the above example we can fix this by changing/adding the `R_LOG` input in the `inputcard` with a larger value:
```
```
R_LOG= 0.45
R_LOG= 0.45
```
```
---
##### 5.2 `KPOIBZ` too small
**Symptoms:**
The KKRhost code stops with the error message `<BZIRR3D> increase parameter KPOIBZ'`. The reason is that the k-mesh in the inputcard (`BZDIVIDE` input) can't fit into the default size of corresponding working arrays. In the output it also tells you what to do (here an example for `BZDIVIDE= 64 64 64`:
```
...
No. of k-points 262144 > KPOIBZ
STOP <BZIRR3D> increase parameter KPOIBZ'
```
**Fix:**
The `KPOIBZ` parameter needs to be bigger than `product(BZDIVIDE)`. In the above example we can fix this by changing/adding the `KPOIBZ` input in the `inputcard` with a larger value:
