Using device 1 (rank 1, local rank 1, local size 3) : Quadro GP100 Using device 2 (rank 2, local rank 2, local size 3) : Tesla P100-PCIE-16GB Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-16GB 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 244 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 entering main loop N E dE d eps ncg rms rms(c) Device Memory Info: Total: 16278.6 MB Free: 18.4 MB Used: 16260.1 MB Requested: 62.3 MB CUDA Error in cuda_mem.cu, line 181: out of memory Failed to allocate device memory! Device Memory Info: Total: 16280.9 MB Free: 18.8 MB Used: 16262.1 MB Requested: 62.3 MB CUDA Error in cuda_mem.cu, line 181: out of memory Failed to allocate device memory! Device Memory Info: Total: 16280.9 MB Free: 18.8 MB Used: 16262.1 MB Requested: 62.3 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-task07832" 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 00007F9FA5E18C70 Unknown Unknown Unknown vasp_gpu 0000000005412B97 Unknown Unknown Unknown vasp_gpu 0000000000EFBA21 Unknown Unknown Unknown vasp_gpu 0000000000F844A5 Unknown Unknown Unknown vasp_gpu 0000000001813C76 Unknown Unknown Unknown vasp_gpu 000000000043FC9E Unknown Unknown Unknown libc-2.22.so 00007F9F9633E725 __libc_start_main Unknown Unknown vasp_gpu 000000000043FB29 Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source vasp_gpu 0000000005445AD4 Unknown Unknown Unknown libpthread-2.22.s 00007FAA8C15BC70 Unknown Unknown Unknown vasp_gpu 0000000005412B97 Unknown Unknown Unknown vasp_gpu 0000000000EFBAB6 Unknown Unknown Unknown vasp_gpu 0000000000F844A5 Unknown Unknown Unknown vasp_gpu 0000000001813C76 Unknown Unknown Unknown vasp_gpu 000000000043FC9E Unknown Unknown Unknown libc-2.22.so 00007FAA7C681725 __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 00007F92C3E54C70 Unknown Unknown Unknown libc-2.22.so 00007F92B443F377 ioctl Unknown Unknown libcuda.so.460.10 00007F92AF18A263 Unknown Unknown Unknown libcuda.so.460.10 00007F92AF18C3DC Unknown Unknown Unknown libcuda.so.460.10 00007F92AF18C4E2 Unknown Unknown Unknown libcuda.so.460.10 00007F92AF098F7B Unknown Unknown Unknown libcuda.so.460.10 00007F92AF1BBE19 Unknown Unknown Unknown libcuda.so.460.10 00007F92AF1BC108 Unknown Unknown Unknown libcuda.so.460.10 00007F92AF16C829 Unknown Unknown Unknown libcuda.so.460.10 00007F92AF1779AC Unknown Unknown Unknown libcuda.so.460.10 00007F92AF17860A Unknown Unknown Unknown libcuda.so.460.10 00007F92AF178A9E Unknown Unknown Unknown libcuda.so.460.10 00007F92AF178D03 Unknown Unknown Unknown libcuda.so.460.10 00007F92AF178DE4 Unknown Unknown Unknown libcuda.so.460.10 00007F92AF02B7D2 Unknown Unknown Unknown libcuda.so.460.10 00007F92AF0ECEB5 cuDevicePrimaryCt Unknown Unknown libcudart.so.10.2 00007F92C334F5E1 Unknown Unknown Unknown libcudart.so.10.2 00007F92C3349FEF Unknown Unknown Unknown libcudart.so.10.2 00007F92C336BE39 cudaDeviceReset Unknown Unknown vasp_gpu 0000000005412B8E Unknown Unknown Unknown vasp_gpu 0000000000EFBA21 Unknown Unknown Unknown vasp_gpu 0000000000F844A5 Unknown Unknown Unknown vasp_gpu 0000000001813C76 Unknown Unknown Unknown vasp_gpu 000000000043FC9E Unknown Unknown Unknown libc-2.22.so 00007F92B437A725 __libc_start_main Unknown Unknown vasp_gpu 000000000043FB29 Unknown Unknown Unknown *****************************