ABINIT Discussion Forums

Hi Abinit users, I try to perform a MD (ionmove=13;optcell=2) but after the first iteration SCF cycle Abinit crashes when it try to reverse the array. The following message is given: --- !BUG src_file: matr3inv.F90 src_line: 84 mpi_rank: 44 message: | Attempting to invert real(8) 3x3 array Infinity ...

Hi Bernard, thank you for quick reply. Your answer (below) solved the problem. Bests eef **** Indeed on 64 procs, the code use only 54 procs because it is sufficient for the optimal parallelism. (grep nproc logfile). The bug appears because 64 is different from 54 (I will correct it in the next vers...

Hi guys, it's just a silly input mistake.
Eudes

Hello ABINIT users, Could I set a target pressure (let's say, 1atm) for NPT simulations in the same way that we can set the temperature? I'm in doubt in relation to this aspect because I do not know exactly under which constant pressure my NPT molecular dynamics will be performed if I choose ionmov ...

Hello, everyone, when I tried to run the first tutorial exercise I had the following problem: --- !ERROR src_file: isfile.F90 src_line: 88 mpi_rank: 0 message: | Checks for existence of file # H2 molecule in a big box but INQUIRE finds file does not exist.Action: check file name and re-run. ... leav...