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dp-pimd's Issues

lammps running fix dp_pimd get MPI Errors

Hi!
im trying to compile the fix dp_pimd lammps plugin mentioned in the Overview.md. It seems that branch: beads in your forked lammps has no dp_pimd implementation yet, and i found it at branch: master. I have successfully complied the lammps binary in branch:master, but when im trying to execute it in our cluster, it got those following errors...

cd ./DP-PIMD/rho=1_nvt
mpirun -np 4 ~/software/lammps_master/src/lmp_mpi -p 4x1 -in in.lj_nvt -log log -screen screen```

Setting up Path-Integral ...
Fatal error in MPI_Allreduce: Invalid buffer pointer, error stack:
MPI_Allreduce(1555): MPI_Allreduce(sbuf=0x3be8898, rbuf=0x3be8898, count=1, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD) failed
MPI_Allreduce(1509): Buffers must not be aliased
Fatal error in MPI_Allreduce: Invalid buffer pointer, error stack:
MPI_Allreduce(1555): MPI_Allreduce(sbuf=0x36589e8, rbuf=0x36589e8, count=1, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD) failed
MPI_Allreduce(1509): Buffers must not be aliased

we are using

intel mpi: mpi/intel/2017.5
gcc: 9.3.0
deepmd-kit:2.1.5
cuda: 11.3

Is it some errors in MPI communication? i guess...

Many thanks! : )

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