Using device 3 (rank 3, local rank 3, local size 4) : Tesla K80 Using device 1 (rank 1, local rank 1, local size 4) : Tesla K80 Using device 0 (rank 0, local rank 0, local size 4) : Tesla K80 Using device 2 (rank 2, local rank 2, local size 4) : Tesla K80 running on 4 total cores distrk: each k-point on 4 cores, 1 groups distr: one band on 1 cores, 4 groups using from now: INCAR ******************************************************************************* You are running the GPU port of VASP! When publishing results obtained with this version, please cite: - M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096 - M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017 in addition to the usual required citations (see manual). GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson. ******************************************************************************* vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from svn 13539 This VASP executable licensed from Materials Design, Inc. POSCAR found : 2 types and 241 ions LDA part: xc-table for Pade appr. of Perdew WARNING: The GPU port of VASP has been extensively tested for: ALGO=Normal, Fast, and VeryFast. Other algorithms may produce incorrect results or yield suboptimal performance. Handle with care! POSCAR, INCAR and KPOINTS ok, starting setup creating 32 CUDA streams... creating 32 CUDA streams... creating 32 CUDA streams... creating 32 CUFFT plans with grid size 160 x 150 x 150... creating 32 CUFFT plans with grid size 160 x 150 x 150... creating 32 CUFFT plans with grid size 160 x 150 x 150... creating 32 CUDA streams... creating 32 CUFFT plans with grid size 160 x 150 x 150... Device Memory Info: Total: 11441.2 MB Free: 16.6 MB Used: 11424.6 MB Requested: 16.9 MB CUDA Error in cuda_mem.cu, line 181: out of memory Failed to allocate device memory! Device Memory Info: Total: 11441.2 MB Free: 16.3 MB Used: 11424.9 MB Requested: 16.9 MB CUDA Error in cuda_mem.cu, line 181: out of memory Failed to allocate device memory! ***************************** Error running VASP parallel with MPI #!/bin/bash cd "/home/user/MD/TaskServer/Tasks/172.16.0.48-32000-task10540" export PATH="/home/user/MD/Linux-x86_64/IntelMPI5/bin:$PATH" export LD_LIBRARY_PATH="/home/user/MD/Linux-x86_64/IntelMPI5/lib:/home/user/MD/TaskServer/Tools/vasp-gpu6.1.1/Linux-x86_64:$LD_LIBRARY_PATH" "/home/user/MD/Linux-x86_64/IntelMPI5/bin/mpirun" -r ssh -np 4 "/home/user/MD/TaskServer/Tools/vasp-gpu6.1.1/Linux-x86_64/vasp_gpu" forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source vasp_gpu 000000000539AE74 Unknown Unknown Unknown libpthread-2.22.s 00007F1F7A333C70 Unknown Unknown Unknown vasp_gpu 000000000536BF07 Unknown Unknown Unknown vasp_gpu 000000000068E885 Unknown Unknown Unknown vasp_gpu 000000000178A3FC Unknown Unknown Unknown vasp_gpu 000000000043FC9E Unknown Unknown Unknown libc-2.22.so 00007F1F6CAED725 __libc_start_main Unknown Unknown vasp_gpu 000000000043FB29 Unknown Unknown Unknown *****************************