GROMACS version:2022.4
GROMACS modification: No
Hi everyone, when I’m trying to make free energy calculations on NTV steps, but I got an memory error, and I don’t know what it means exactly, my box is 4nm side and it is filled with 220 octanol molecules (2200 atoms), previously I equilibrated the system by NVT/NPT 100 ns and add a solute of hexane inside the center of octanol/solvated box and then I minimize the energy with
integrator = steep
but in the calculation of the free energy in NVT gives me the following error
Program: gmx mdrun, version 2022.4
Source file: src/gromacs/utility/smalloc.cpp (line 262)
Fatal error:
Not enough memory. Failed to allocate 18446744071721074688 aligned elements of
size 8 for lin
(called from file
/home/bmdhpc1/Desktop/gromacs-2022.4/src/gromacs/fft/fft5d.cpp, line 449)
For more information and tips for troubleshooting, please check the GROMACS
website at Common Errors — GROMACS webpage https://www.gromacs.org documentation
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
I freed the memory, but i have the same error,
Any help is appreciated!