Using device 1 (rank 1, local rank 1, local size 3) : Tesla P100-PCIE-12GB Using device 2 (rank 2, local rank 2, local size 3) : Quadro GP100 Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-12GB running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on 1 cores, 3 groups ******************************************************************************* 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. ******************************************************************************* ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Please note that VASP has recently been ported to GPU by means of | | OpenACC. You are running the CUDA-C GPU-port of VASP, which is | | deprecated and no longer actively developed, maintained, or | | supported. In the near future, the CUDA-C GPU-port of VASP will be | | dropped completely. We encourage you to switch to the OpenACC | | GPU-port of VASP as soon as possible. | | | ----------------------------------------------------------------------------- vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. POSCAR found type information on POSCAR SiO H C POSCAR found : 4 types and 321 ions NWRITE = 1 NWRITE = 1 NWRITE = 1 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 80 x 140 x 80... creating 32 CUFFT plans with grid size 80 x 140 x 80... creating 32 CUFFT plans with grid size 80 x 140 x 80... FFT: planning ... WAVECAR not read Device Memory Info: Total: 12198.4 MB Free: 183.2 MB Used: 12015.1 MB Requested: 502.6 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/172.16.0.58-32000-task169161" export PATH="/home/user/MD/Linux-x86_64/IntelMPI5/bin:$PATH" export LD_LIBRARY_PATH="$LD_LIBRARY_PATH:/home/user/MD/Linux-x86_64/IntelMPI5/lib:/home/user/MD/TaskServer/Tools/vasp-gpu6.2.1/Linux-x86_64" "/home/user/MD/Linux-x86_64/IntelMPI5/bin/mpirun" -r ssh -np 3 "/home/user/MD/TaskServer/Tools/vasp-gpu6.2.1/Linux-x86_64/vasp_gpu" forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source vasp_gpu 0000000005445AD4 Unknown Unknown Unknown libpthread-2.22.s 00007FAF7BEA1C70 Unknown Unknown Unknown vasp_gpu 0000000005412B97 Unknown Unknown Unknown vasp_gpu 0000000000701427 Unknown Unknown Unknown vasp_gpu 0000000001836A78 Unknown Unknown Unknown vasp_gpu 000000000043FC9E Unknown Unknown Unknown libc-2.22.so 00007FAF6C3C7725 __libc_start_main Unknown Unknown vasp_gpu 000000000043FB29 Unknown Unknown Unknown forrtl: error (69): process interrupted (SIGINT) Image PC Routine Line Source vasp_gpu 0000000005445D70 Unknown Unknown Unknown libpthread-2.22.s 00007FB291986C70 Unknown Unknown Unknown libmpi.so.12 00007FB28278C002 PMPIDI_CH3I_Progr Unknown Unknown libmpi.so.12 00007FB28292E243 Unknown Unknown Unknown libmpi.so.12 00007FB28273DF46 Unknown Unknown Unknown libmpi.so.12 00007FB2827400BF MPI_Alltoall Unknown Unknown libmpifort.so.12 00007FB2833BC42E mpi_alltoall__ Unknown Unknown vasp_gpu 00000000004A4641 Unknown Unknown Unknown vasp_gpu 0000000000649C4F Unknown Unknown Unknown vasp_gpu 0000000000704B08 Unknown Unknown Unknown vasp_gpu 0000000001836A78 Unknown Unknown Unknown vasp_gpu 000000000043FC9E Unknown Unknown Unknown libc-2.22.so 00007FB281EAC725 __libc_start_main Unknown Unknown vasp_gpu 000000000043FB29 Unknown Unknown Unknown forrtl: error (69): process interrupted (SIGINT) Image PC Routine Line Source vasp_gpu 0000000005445D70 Unknown Unknown Unknown libpthread-2.22.s 00007FDA25C0AC70 Unknown Unknown Unknown libc-2.22.so 00007FDA161E5BF7 __sched_yield Unknown Unknown libmpi.so.12 00007FDA16A102CF PMPIDI_CH3I_Progr Unknown Unknown libmpi.so.12 00007FDA16BB2243 Unknown Unknown Unknown libmpi.so.12 00007FDA169C1F46 Unknown Unknown Unknown libmpi.so.12 00007FDA169C40BF MPI_Alltoall Unknown Unknown libmpifort.so.12 00007FDA1764042E mpi_alltoall__ Unknown Unknown vasp_gpu 00000000004A4641 Unknown Unknown Unknown vasp_gpu 0000000000649C4F Unknown Unknown Unknown vasp_gpu 0000000000704B08 Unknown Unknown Unknown vasp_gpu 0000000001836A78 Unknown Unknown Unknown vasp_gpu 000000000043FC9E Unknown Unknown Unknown libc-2.22.so 00007FDA16130725 __libc_start_main Unknown Unknown vasp_gpu 000000000043FB29 Unknown Unknown Unknown *****************************