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[CP2K] CP2K 6.1版本安装完SCF步骤出错

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发表于 2020-2-16 11:57:31 | 显示全部楼层 |阅读模式
请教各位,在用toolchain安装完成后,CP2K程序在计算SCF的OT步骤报错,如下:
Program received signal SIGFPE:Floating-point exception - erroneous arithmetic operation.
Backtrace for this error:
#0 0x2B51503236F7
#1 0x2B5150323D3E
#2 0x2B51519092EF
#3 0x3F599C2 in libxsmm_generator_gemm_sse3_avx_avx2_avx512_kernel
#4 0x2CC5783 in libxsmm_generator_gemm_kernel
#5 0x2B272FC in libxsmm_build
#6 0x2B282F1 in internal_find_code at libxsmm_main.c:?
#7 0x2B28BB4 in libxsmm_xmmdispatch
#8 0x2B28CD6 in libxsmm_dmmdispatch
#9 0x2B29B4C in libxsmm_xmmdispatch2_
#10 0x2B29BF4 in libxsmm_xmmdispatch_
#11 0x2B24DA3 in __libxsmm_MOD_libxsmm_dmmdispatch
#12 0x26FE065 in xsmm_process_mm_stack_d at dbcsr_mm_hostdrv.f90:221
#13 0x26F74DD in __dbcsr_mm_sched_MOD_dbcsr_mm_sched_process atdbcsr_mm_sched.F:429
#14 0x26EE684 in flush_stacks at dbcsr_mm_csr.F:888
#15 0x26EAD53 in __dbcsr_mm_multrec_MOD_dbcsr_mm_multrec_multiply atdbcsr_mm_multrec.F:382 (discriminator 1)
#16 0x26A0AB3 in __dbcsr_mm_cannon_MOD_multiply_cannon._omp_fn.3 atdbcsr_mm_cannon.F:1702
#17 0x2B5151271434
#18 0x2B514F250E24
#19 0x2B51519D1BAC
#20 0xFFFFFFFFFFFFFFFF
Floating point exception (core dumped)
请问各位怎样可以解决?

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发表于 2020-2-16 18:57:58 | 显示全部楼层
How did you compile libxsmm? Try to use following command chain:

export PREFIX=/usr
export STATIC=0
export OMP=1
export CTARGET="-O3 -march=native"
export MKL=0
make
make tests
make install

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 楼主| 发表于 2020-2-17 09:42:49 | 显示全部楼层
mizuchi 发表于 2020-2-16 18:57
How did you compile libxsmm? Try to use following command chain:

export PREFIX=/usr

我是直接用./install_cp2k_toolchain.sh执行完编译的,libxsmm需要单独编译么?
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