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 C Ru POSCAR found : 2 types and 217 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 108 x 150 x 84... creating 32 CUFFT plans with grid size 108 x 150 x 84... creating 32 CUFFT plans with grid size 108 x 150 x 84... FFT: planning ... WAVECAR not read Device Memory Info: Total: 12198.4 MB Free: 33.2 MB Used: 12165.1 MB Requested: 31.1 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/172.16.0.59-32000-task19800" 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 00007FEE11C16C70 Unknown Unknown Unknown vasp_gpu 0000000005412B97 Unknown Unknown Unknown vasp_gpu 00000000007020E5 Unknown Unknown Unknown vasp_gpu 0000000001836A78 Unknown Unknown Unknown vasp_gpu 000000000043FC9E Unknown Unknown Unknown libc-2.22.so 00007FEE0213C725 __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 00007F8C47594C70 Unknown Unknown Unknown libmpi.so.12 00007F8C38399D01 PMPIDI_CH3I_Progr Unknown Unknown libmpi.so.12 00007F8C3853D3D0 Unknown Unknown Unknown libmpi.so.12 00007F8C38345AA0 Unknown Unknown Unknown libmpi.so.12 00007F8C383496E6 PMPI_Allreduce Unknown Unknown libmpifort.so.12 00007F8C38FC9FF1 mpi_allreduce_ Unknown Unknown vasp_gpu 00000000004A7E64 Unknown Unknown Unknown vasp_gpu 0000000000702D67 Unknown Unknown Unknown vasp_gpu 0000000001836A78 Unknown Unknown Unknown vasp_gpu 000000000043FC9E Unknown Unknown Unknown libc-2.22.so 00007F8C37ABA725 __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 00007F7D49DADC70 Unknown Unknown Unknown libmpi.so.12 00007F7D3ABB2CF0 PMPIDI_CH3I_Progr Unknown Unknown libmpi.so.12 00007F7D3AD55243 Unknown Unknown Unknown libmpi.so.12 00007F7D3AB5E4B8 Unknown Unknown Unknown libmpi.so.12 00007F7D3AB626E6 PMPI_Allreduce Unknown Unknown libmpifort.so.12 00007F7D3B7E2FF1 mpi_allreduce_ Unknown Unknown vasp_gpu 00000000004A7E64 Unknown Unknown Unknown vasp_gpu 0000000000702D67 Unknown Unknown Unknown vasp_gpu 0000000001836A78 Unknown Unknown Unknown vasp_gpu 000000000043FC9E Unknown Unknown Unknown libc-2.22.so 00007F7D3A2D3725 __libc_start_main Unknown Unknown vasp_gpu 000000000043FB29 Unknown Unknown Unknown *****************************