Multiwfn forum

icamps

Member

Registered: 2018-05-17

Posts: 31

<< errors running Multiwfn in Linux >>

Hello,

I am running Multiwfn in 64bit OpenSUSE linux (Leap 42.2) as:

"Multiwfn Frag1.wfn < input_analyses > Frag1_Multiwfn.out"

Trying to do AIM charge analyses and basin analyses (critical points, graphs, etc.) I am getting the error:

"forrtl: severe (24): end-of-file during read, unit -4, file /proc/####/fd/0 (here #### is a four digit number)"

I set the following configurations:
- added "ulimit -s unlimited" and "export KMP_STACKSIZE=64000000" to my batch profile.
- checked "/sbin/sysctl -a|grep shmmax", returning "kernel.shmmax = 18446744073709551615".
- installed motif (both 32 and 64bits libraries).
- put Multiwfn in a system protected folder available to all users via local profile (with Multiwfn in the path and Multiwfnpath defined).
- put Multiwfn in a local user folder (with Multiwfn in the path and Multiwfnpath defined).
- used 64bits 3.6dev version and 3.5noGUI version.

In the case of basin analyses, the PDFs are generated but the program suddenly stop with the error above.
If configured to generate PNG graphs, the images are not generated and the error returned is:

"forrtl: severe (174): SIGSEGV, segmentation fault occurred"

I change to Linux because in my Windows box, the program also stop working.

I appreciate any help.

The input_analyses files are:
For AIM charges:
17                      <- Basin analysis module
1                       <- Generate basins
1                       <- Electron density
3                       <- High quality grid for more accurate result
7                       <- Integrate real space functions in AIM basins with mi$
2                       <- Integrate and meanwhile refine basin boundary
1                       <- Electron density

and for basis graphs:
2       <- Topological analysis
2       <- Search CPs from nuclear positions
3       <- Search CPs from midpoint of atom pairs
8       <- Generate the path connected (3,-3) and (3,-1)
9       <- Generate the path connected (3,+1) and (3,+3)
-5      <- Modify or print detail or export paths, or calculate property along $
1       <- Print summary of paths
0       <- Print and visualize all generated CPs, paths and surfaces
-4      <- Modify or export CPs (critical points)
1       <- Print summary of CPs (in Bohr)
4       <- Save CPs to CPs.txt in current folder
6       <- Export CPs as CPs.pdb file in current folder
0       <- Return
-10     <- Return
4       <- Output and plot specific property in a plane
1       <- Electron Density
6       <- Gradient lines map with/without contour lines
300,300 <- How many grids in the two dimensions respectively?
4       <- Define the plane to be plotted: Define by three atoms
18,20,21 <- Number of atoms
-8      <- Change length unit of the graph to Angstrom
-4      <- Switch ON/OFF of reversing ticks
6       <- Generate and show interbasin paths
15      <- Draw a contour line of vdW surface (electron density=0.001)
0       <- Save the graph to a file
1       <- Disable showing atom labels and reference point
0       <- Save the graph to a file

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,622

Website

Re: << errors running Multiwfn in Linux >>

Hi,

In fact "...end-of-file during read..." is not an error. As long as you have obtained the graphic file you needed, you can simply ignore it. If you really want to avoid this prompt, you can properly modify your "input_analyses", so that at the last step, option -10 in main menu is selected (this is an hidden option, it is used to exit Multiwfn gracefully).

Regarding the error "forrtl: severe (174): SIGSEGV, segmentation fault occurred", it may arise from potential bug in the DISLIN graphical library, which is employed by Multiwfn. Please try other graphic format, or use Windows version instead.

Tian

icamps

Member

Registered: 2018-05-17

Posts: 31

Re: << errors running Multiwfn in Linux >>

Thank you very much.