Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-12GB 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 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 C H POSCAR found : 4 types and 404 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 90 x 90 x 90... creating 32 CUFFT plans with grid size 90 x 90 x 90... creating 32 CUFFT plans with grid size 90 x 90 x 90... FFT: planning ... WAVECAR not read Device Memory Info: Total: 12198.4 MB Free: 24.2 MB Used: 12174.1 MB Requested: 14.9 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/172.16.0.58-32000-task135440" 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 00007F74FDD81C70 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 00007F74EE2A7725 __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 00007F95E3C2FC70 Unknown Unknown Unknown libmpi.so.12 00007F95D4A34D01 PMPIDI_CH3I_Progr Unknown Unknown libmpi.so.12 00007F95D4BD83D0 Unknown Unknown Unknown libmpi.so.12 00007F95D49E0AA0 Unknown Unknown Unknown libmpi.so.12 00007F95D49E46E6 PMPI_Allreduce Unknown Unknown libmpifort.so.12 00007F95D5664FF1 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 00007F95D4155725 __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 00007F04CFCEEC70 Unknown Unknown Unknown libmpi.so.12 00007F04C0AF3CF7 PMPIDI_CH3I_Progr Unknown Unknown libmpi.so.12 00007F04C0C96243 Unknown Unknown Unknown libmpi.so.12 00007F04C0A9F4B8 Unknown Unknown Unknown libmpi.so.12 00007F04C0AA36E6 PMPI_Allreduce Unknown Unknown libmpifort.so.12 00007F04C1723FF1 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 00007F04C0214725 __libc_start_main Unknown Unknown vasp_gpu 000000000043FB29 Unknown Unknown Unknown *****************************