How can i get the Replica exchange statistics?

User discussions
1

GROMACS version:2020.4
i tried to follow this tutorial link
to get the Replica exchange statistics exactly like that

Screenshot from 2021-06-02 13-40-39
Screenshot from 2021-06-02 13-40-391154×539 96.7 KB

by this command for three temperature

gmx mdrun -ntmpi 2 -ntomp 1 -s remd_$i.tpr -multidir 3 -replex 50

but got

Fatal error:
mdrun -multidir is only supported when GROMACS has been configured with a
proper external MPI library.

2

As stated in the Note section of your linked tutorial, and the fatal error message, you need to compile an mpi version of gromacs for REMD simulations.

3

thanks for replying … but excuse what did you mean by compile an mpi version ?

4

https://manual.gromacs.org/current/install-guide/index.html#mpi-support

5

i followed the link but got this error when i make check after enabled -DGMX_MPI=on

Test project /Dekstop/gromacs-2020.4/build
Start 1: TestUtilsUnitTests
1/59 Test #1: TestUtilsUnitTests …***Exception: SegFault 0.33 sec
[user:18460] *** Process received signal ***
[user:18460] Signal: Segmentation fault (11)
[user:18460] Signal code: Address not mapped (1)
[user:18460] Failing at address: 0x44000098
[user:18460] [ 0] /lib/x86_64-linux-gnu/libpthread.so.0(+0x12980)[0x7fbbde289980]