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

Dobromir A Kalchevski dobromirak at gmail.com
Sun Feb 26 07:27:46 UTC 2023


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 

I get :

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

At line 496 of file 
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.

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