Using device 0 (rank 0, local rank 0, local size 2) : Tesla V100-PCIE-16GB Using device 1 (rank 1, local rank 1, local size 2) : Tesla V100-PCIE-16GB running on 2 total cores distrk: each k-point on 2 cores, 1 groups distr: one band on 1 cores, 2 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 22 ions 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 CUFFT plans with grid size 80 x 80 x 98... creating 32 CUFFT plans with grid size 80 x 80 x 98... ***************************** Error running VASP parallel with MPI #!/bin/bash cd "/home/user/MD/TaskServer/Tasks/172.16.0.10-32000-task36521" 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 2 "/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-2.31.s 0000151599EDB8C0 Unknown Unknown Unknown libcuda.so.460.10 000015158583277F Unknown Unknown Unknown libcuda.so.460.10 000015158592EE76 Unknown Unknown Unknown libcuda.so.460.10 000015158592F128 Unknown Unknown Unknown libcuda.so.460.10 000015158592F16D Unknown Unknown Unknown libcuda.so.460.10 000015158599C8BF Unknown Unknown Unknown libcuda.so.460.10 000015158599D021 Unknown Unknown Unknown libcuda.so.460.10 00001515858456CD Unknown Unknown Unknown libcuda.so.460.10 000015158588F360 Unknown Unknown Unknown libcuda.so.460.10 000015158588FF00 Unknown Unknown Unknown libcuda.so.460.10 00001515858AC09B Unknown Unknown Unknown libcuda.so.460.10 00001515858ACBAB Unknown Unknown Unknown libcufft.so.10 000015159029D87A Unknown Unknown Unknown libcufft.so.10 00001515902909A0 Unknown Unknown Unknown libcufft.so.10 000015159029CBCA Unknown Unknown Unknown libcufft.so.10 00001515902A08CF Unknown Unknown Unknown libcufft.so.10 00001515902A103A Unknown Unknown Unknown libcufft.so.10 000015159029466C Unknown Unknown Unknown libcufft.so.10 000015159028416E Unknown Unknown Unknown libcufft.so.10 00001515902B62A1 Unknown Unknown Unknown libcufft.so.10 000015158FEFCB82 Unknown Unknown Unknown libcufft.so.10 000015158FEFD186 Unknown Unknown Unknown libcufft.so.10 000015158FEFECD2 Unknown Unknown Unknown libcufft.so.10 000015158FF122AA cufftXtMakePlanMa Unknown Unknown libcufft.so.10 000015158FF131A5 cufftMakePlanMany Unknown Unknown libcufft.so.10 000015158FF0FCD3 cufftMakePlanMany Unknown Unknown libcufft.so.10 000015158FF10262 cufftPlanMany Unknown Unknown libcufft.so.10 000015158FF102DB cufftPlan3d Unknown Unknown vasp_gpu 000000000541424C Unknown Unknown Unknown vasp_gpu 00000000014D1369 Unknown Unknown Unknown vasp_gpu 00000000017F17AF Unknown Unknown Unknown vasp_gpu 000000000043FC9E Unknown Unknown Unknown libc-2.31.so 000015158A37129D __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-2.31.s 000014D3D31B28C0 Unknown Unknown Unknown libmpi.so.12 000014D3C3F63CF7 PMPIDI_CH3I_Progr Unknown Unknown libmpi.so.12 000014D3C4106243 Unknown Unknown Unknown libmpi.so.12 000014D3C3F0ED4A Unknown Unknown Unknown libmpi.so.12 000014D3C3F136E6 PMPI_Allreduce Unknown Unknown libmpifort.so.12 000014D3C4B93FF1 mpi_allreduce_ Unknown Unknown vasp_gpu 000000000049EF0E Unknown Unknown Unknown vasp_gpu 00000000006F7965 Unknown Unknown Unknown vasp_gpu 00000000017F17B9 Unknown Unknown Unknown vasp_gpu 000000000043FC9E Unknown Unknown Unknown libc-2.31.so 000014D3C364829D __libc_start_main Unknown Unknown vasp_gpu 000000000043FB29 Unknown Unknown Unknown *****************************