Using device 1 (rank 1, local rank 1, local size 3) : Tesla P100-PCIE-12GB Using device 0 (rank 0, local rank 0, 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 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: 41.2 MB Used: 12157.1 MB Requested: 83.1 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-task19803" 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 00007F3A49A5AC70 Unknown Unknown Unknown vasp_gpu 0000000005412B97 Unknown Unknown Unknown vasp_gpu 00000000006D5DFE Unknown Unknown Unknown vasp_gpu 00000000006F6CCB Unknown Unknown Unknown vasp_gpu 0000000001836A49 Unknown Unknown Unknown vasp_gpu 000000000043FC9E Unknown Unknown Unknown libc-2.22.so 00007F3A39F80725 __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 00007F89AF65BC70 Unknown Unknown Unknown libmpi.so.12 00007F89A0460CEE PMPIDI_CH3I_Progr Unknown Unknown libmpi.so.12 00007F89A0603243 Unknown Unknown Unknown libmpi.so.12 00007F89A0412F46 Unknown Unknown Unknown libmpi.so.12 00007F89A04150BF MPI_Alltoall Unknown Unknown libmpifort.so.12 00007F89A109142E 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 00007F899FB81725 __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 00007F2991226C70 Unknown Unknown Unknown libpthread-2.22.s 00007F299122085B pthread_mutex_loc Unknown Unknown libcuda.so.460.10 00007F297C416B3E Unknown Unknown Unknown libcuda.so.460.10 00007F297C416F68 Unknown Unknown Unknown libcuda.so.460.10 00007F297C66E9A7 Unknown Unknown Unknown libcuda.so.460.10 00007F297C66EF12 Unknown Unknown Unknown libcuda.so.460.10 00007F297C42DFAA Unknown Unknown Unknown libcuda.so.460.10 00007F297C6746F0 Unknown Unknown Unknown libcuda.so.460.10 00007F297C3E8BE3 Unknown Unknown Unknown libcuda.so.460.10 00007F297C3E9EF5 Unknown Unknown Unknown libcuda.so.460.10 00007F297C4B7083 cuLaunchKernel Unknown Unknown libcudart.so.10.2 00007F299071E547 Unknown Unknown Unknown libcudart.so.10.2 00007F299071E5D7 Unknown Unknown Unknown libcudart.so.10.2 00007F299075592B cudaLaunchKernel Unknown Unknown vasp_gpu 0000000005410385 Unknown Unknown Unknown vasp_gpu 00000000006E4BF7 Unknown Unknown Unknown vasp_gpu 00000000006D66C3 Unknown Unknown Unknown vasp_gpu 00000000006F6CCB Unknown Unknown Unknown vasp_gpu 0000000001836A49 Unknown Unknown Unknown vasp_gpu 000000000043FC9E Unknown Unknown Unknown libc-2.22.so 00007F298174C725 __libc_start_main Unknown Unknown vasp_gpu 000000000043FB29 Unknown Unknown Unknown *****************************