Dear developers,
I’ve got the following error when the CMAP cross term is present in the lammps data file, and the run_style is set to rRESPA.
Setting up r-RESPA run …
Unit style : real
Current step : 0
Time steps : 1:2 2:4
r-RESPA fixes :
[IdeaPad:3798158] *** Process received signal ***
[IdeaPad:3798158] Signal: Segmentation fault (11)
[IdeaPad:3798158] Signal code: Address not mapped (1)
[IdeaPad:3798158] Failing at address: 0x4c0011
[IdeaPad:3798158] [ 0] /lib/x86_64-linux-gnu/libpthread.so.0(+0x153c0)[0x7f30bcabe3c0]
[IdeaPad:3798158] [ 1] /home/Programs/mylammps/src/lmp_mpi(+0xa5814c)[0x55b989c5c14c]
[IdeaPad:3798158] [ 2] /home/Programs/mylammps/src/lmp_mpi(+0x3b9bc5)[0x55b9895bdbc5]
[IdeaPad:3798158] [ 3] /home/Programs/mylammps/src/lmp_mpi(+0x3222b8)[0x55b9895262b8]
[IdeaPad:3798158] [ 4] /home/Programs/mylammps/src/lmp_mpi(+0xa59614)[0x55b989c5d614]
[IdeaPad:3798158] [ 5] /home/Programs/mylammps/src/lmp_mpi(+0x618f9f)[0x55b98981cf9f]
[IdeaPad:3798158] [ 6] /home/Programs/mylammps/src/lmp_mpi(+0x142223)[0x55b989346223]
[IdeaPad:3798158] [ 7] /home/Programs/mylammps/src/lmp_mpi(+0x140144)[0x55b989344144]
[IdeaPad:3798158] [ 8] /home/Programs/mylammps/src/lmp_mpi(+0x140b05)[0x55b989344b05]
[IdeaPad:3798158] [ 9] /home/Programs/mylammps/src/lmp_mpi(+0x10541d)[0x55b98930941d]
[IdeaPad:3798158] [10] /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xf3)[0x7f30bc8dc0b3]
[IdeaPad:3798158] [11] /home/Programs/mylammps/src/lmp_mpi(+0x105c3e)[0x55b989309c3e]
[IdeaPad:3798158] *** End of error message ***
Segmentation fault (core dumped)
I’ve carried out a test using the same simulation setup (keeping the CMAP cross term section in the lammps data) but using the run_style verlet instead, and the simulation runs smoothly. Furthermore, I’ve carried out another test using the run_style respa, although in the absence of the CMAP cross-term section in the lammps data file. The simulation runs smoothly too.
Thank you all in advance!
I am using LAMMPS (3 Mar 2020) compiled on Linux 5.4.0-70-generic using the Makefile.mpi settings. You can find the lammps simulation setup utilized below.
newton off
pair_style lj/charmmfsw/coul/long 10 12
atom_style full
bond_style harmonic
angle_style charmm
dihedral_style charmmfsw
improper_style harmonic
special_bonds charmm
fix cmap all cmap charmmc36.cmap
fix_modify cmap energy yes
read_data ${inputname}.data fix cmap crossterm CMAP
timestep 4.0
run_style respa 2 2 bond 1 angle 1 dihedral 2 pair 2 kspace 2