CP2K 6.1版本安装完SCF步骤出错

harrypotty18

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？

mizuchi

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

harrypotty18

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？

JIAYUSUN

harrypotty18 发表于 2020-2-17 09:42
我是直接用./install_cp2k_toolchain.sh执行完编译的，libxsmm需要单独编译么？

你好，这一步的时候一直报错，没法联网，不知道该怎么解决

jiangning198511

JIAYUSUN 发表于 2020-6-9 09:54
你好，这一步的时候一直报错，没法联网，不知道该怎么解决

将相关的文件下载后上传到服务器，就可以用自带脚步安装了，具体看如下帖子
http://bbs.keinsci.com/thread-17324-1-1.html