UT theoretical chemistry code forum

I also tried an older version of the intel oneapi compiler I have (ifort (IFORT) 2021.10.0 20230609) and it flagged the same error.

I should add that the oneapi version is the latest (as of this writing) version of the Intel oneapi compiler, specifically: ifort (IFORT) 2021.10.0 20230609 Copyright (C) 1985-2023 Intel Corporation. All rights reserved. I didn't encounter this error when I was using an earlier version of the 2022 ...

I followed the instructions for vtst tools 6.3 given in the installation section on the VTST homepage. I am modifying Vasp.6.4.2. After making the required changes in main.F, .objects, and the makefile, the compilation starts but shortly runs into an error. The compiler is intel oneapi. Any ...

Thank you for your help. It turns out that the declaration for NHC was also missing and had to be inserted near the top of the subroutine definition:

TYPE(nh_chains) :: NHC


The same problem also existed with the source neb.F (missing NHC in RD_POSCAR) statement.

I thought it would be prudent to add the line that the error in dynmat.F CALL RD_POSCAR(LATT_CUR, T_I, DYN, & NIOND,NIONPD, NTYPD,NTYPPD,IO%IU0, IO%iu6) The corresponding line (57) in the RD_POSCAR definition (in poscar.F) is: SUBROUTINE RD_POSCAR_HEAD(LATT_CUR, T_INFO, & & NIOND,NIONPD, NTYPD ...

I have been running vasp 6.4.0 for a while without problems and had been running vtst tools in vasp.6.3.2. I followed the instructions under "Installation" on the vtst tools pages (the same way I had followed them for vasp.6.3.2, but I ran into a problem during compilation. In particular, the ...

Dear Graeme, Hello from Japan where the cherry blossoms should be blossoming in a few weeks. I am still playing with the combinations, but using MPI over several nodes works. My understanding is still incomplete, but I have parallelized over three nodes without trouble (paying attention to the KPAR ...

Dear Graeme, Thank you very much for your help. I have a cluster with 5 nodes so I was working with 5 images to start. There is indeed a mpi problem. When I tried the same input with a single 32 core node (with 8 images), the calculation executed without error. I am at a loss as to how to debug what ...

A slight update, but basically the same question. After reviewing the background paper, I realized that it was necessary to rotate the system so that the lattice vectors have lower triangular form. I have done so and restarted the calculation, but it seems to hang again. I have included a tar file ...

I have installed VTST tools 6.3 in Vasp 6.3.2. While there are no test suites to run, I did try the standard Vasp NEB tutorial and it worked fine. In the problem I wish to solve, I have two phases with different lattice vectors requiring the use of LNEBCELL. I used nebmake.pl to make five image ...