[CP2K-user] [CP2K:18495] Bug in graph (.ssmp, .psmp)

[Dobromir A Kalchevski]

Hello,

I think I encountered a bug in the cp2k program graph.

When executing the following line: 

~/graph.ssmp -cp2k -file qd-1_100000.restart -ndim 5 -ndw 1 -out 
fes1_100000.dat

I get :

**********************************************************************
FES|  Parsing file:   <qd-1_100000.restart>

At line 496 of file 
/home/lsd/Downloads/cp2k-2023.1/src/metadyn_tools/graph.F
Fortran runtime error: Bad real number in item 5 of list input

Error termination. Backtrace:
#0  0x55ab44fef5f5 in read_real
at ../../../gcc-12.2.0/libgfortran/io/list_read.c:2025
#1  0x55ab44ff0a3d in list_formatted_read_scalar
at ../../../gcc-12.2.0/libgfortran/io/list_read.c:2179
#2  0x55ab464f3ea0 in graph
at /home/lsd/Downloads/cp2k-2023.1/src/metadyn_tools/graph.F:496
#3  0x55ab464e990e in main
at /home/lsd/Downloads/cp2k-2023.1/src/metadyn_tools/graph.F:21

and no output file is written.

I tried both the .ssmp and the .psmp version of graph. I tried with other 
.restart files from the same metadynamics run, for example from step 50000 
and the error is the same.

I have 5 CVs in the metadynamics, so I use -ndim 5. Whichever I choose with 
-ndw I get the same bug.

I attach the .restart files.

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/f64b3bea-2e47-4534-b9b6-dc43c6284a84n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230225/259bcabd/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: qd-1_50000.restart
Type: application/octet-stream
Size: 351990 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230225/259bcabd/attachment-0002.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: qd-1_100000.restart
Type: application/octet-stream
Size: 691993 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230225/259bcabd/attachment-0003.obj>