Pig入门-环境搭建

Executable: /public/software/gromacs-2023.2-gpu/bin/gmx_mpi Data prefix: /public/software/gromacs-2023.2-gpu Working dir: /public/home/zkj/BSLA_in_Menthol_and_Olecicacid/run1 Command line: gmx_mpi mdrun -deffnm npt-nopr -v -update gpu -ntmpi 0 -ntomp 1 -nb gpu -bonded gpu -gpu_id 0 Back Off! I just backed up npt-nopr.log to ./#npt-nopr.log.5# Reading file npt-nopr.tpr, VERSION 2023.2 (single precision) Changing nstlist from 10 to 100, rlist from 1 to 1.065 Update groups can not be used for this system because there are three or more consecutively coupled constraints ------------------------------------------------------- Program: gmx mdrun, version 2023.2 Source file: src/gromacs/taskassignment/decidegpuusage.cpp (line 786) Function: bool gmx::decideWhetherToUseGpuForUpdate(bool, bool, PmeRunMode, bool, bool, gmx::TaskTarget, bool, const t_inputrec&, const gmx_mtop_t&, bool, bool, bool, bool, bool, const gmx::MDLogger&) Inconsistency in user input: Update task on the GPU was required, but the following condition(s) were not satisfied: The number of coupled constraints is higher than supported in the GPU LINCS code. For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors ------------------------------------------------------- -------------------------------------------------------------------------- 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. -------------------------------------------------------------------------- [warn] Epoll MOD(1) on fd 8 failed. Old events were 6; read change was 0 (none); write change was 2 (del): Bad file descriptor [warn] Epoll MOD(4) on fd 8 failed. Old events were 6; read change was 2 (del); write change was 0 (none): Bad file descriptor