求助，计算750个原子的聚合物/金属界面几何优化总是内存不够停止计算

Decade_

之前计算过230个原子的聚合物/金属界面，这次是因为聚合物分子较大，将金属晶面扩胞，整个体系变成原来的2到3倍，在使用与之前同样的设置过程对文件进行设置时，cp2k运行总是内存不够终止计算，使用的是2024.1版本的ssmp，服务器44核内存220G，找不到原因在哪，求助各位大佬帮我找找原因

贴上了现在的输入文件和之前可以计算的输入文件


*******************************************************************************
***                     STARTING GEOMETRY OPTIMIZATION                      ***
***                                 L-BFGS                                  ***
*******************************************************************************

--------------------------
OPTIMIZATION STEP:      1
--------------------------

Number of electrons:                                                       7038
Number of occupied orbitals:                                               3519
Number of molecular orbitals:                                              3890

Number of orbital functions:                                              16446
Number of independent orbital functions:                                  16446

Extrapolation method: initial_guess

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

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Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

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Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

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Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

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Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

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Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

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Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

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Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

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Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

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Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

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Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

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Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

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Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

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Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

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Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

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Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

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Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

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Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

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Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

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Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

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Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

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Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

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Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

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Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

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Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

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Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

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Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

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Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

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Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

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Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

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Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

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Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

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Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

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Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

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Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

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Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

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Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

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^[[M`K9^[[M`K9^[[M`K9^[[M`K9^[[M`K9#0  0x671aa6f in ???
        at /home/abuild/rpmbuild/BUILD/glibc-2.31/nptl/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
#0  0x671aa6f in ???

sobereva

正经的计算一律用popt或psmp，甭用ssmp

当前体系较厚，用三维周期性，可以用更小的真空区，从而节约不少内存。并且slab可以薄点

Decade_

sobereva 发表于 2025-2-24 12:51
正经的计算一律用popt或psmp，甭用ssmp

当前体系较厚，用三维周期性，可以用更小的真空区，从而节约不少 ...

谢谢卢老师，我试试popt