Re: [Wien] W2kinit_tmp_.F memory limit

2022-02-23 Thread Peter Blaha
Hi, It crashes only with -qtl, because the memcheck is done only in qtl mode. Previously we wrote the partial charges for each atom on a file ("help-files"), but now we check if enough memory is available and keep them in memory. Obviously, nobody else reported such a problem so far because

[Wien] W2kinit_tmp_.F memory limit

2022-02-23 Thread Igor I Mazin
My WIEN2k installation works fine - except for lapw2 -qtl. This module bombs with the following diagnostics: x lapw2 -qtl -up forrtl: severe (64): input conversion error, unit -5, file Internal List-Directed Read Image PCRoutineLineSource lapw2

Re: [Wien] W2kinit_tmp_.F memory limit

2022-02-23 Thread Laurence Marks
Currently [1] the routine MemCheck is only used when the -qtl flag is present, to check if enough memory is present to store some temporary files; it is called by l2main.F which would also need integer(8). Writeinit.F is in SRC_Globals and linked from other directories, so you don't need more