批量计算弹性常数遇到报错无法解决，求助大家！
WARNING: for PREC=h ENMAX is automatically increase by 25 %this was not the case for versions prior to vasp.4.4
WARNING: for PREC=h ENMAX is automatically increase by 25 %
this was not the case for versions prior to vasp.4.4
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
vasp6.3 0000000001E6DFF3Unknown UnknownUnknown
libpthread-2.17.s00007FEA0D6A4630Unknown UnknownUnknown
vasp6.3 0000000001B92087Unknown UnknownUnknown
vasp6.3 0000000001B901CFUnknown UnknownUnknown
vasp6.3 0000000000B4E94DUnknown UnknownUnknown
vasp6.3 00000000010FFA47Unknown UnknownUnknown
vasp6.3 0000000001C3F185Unknown UnknownUnknown
vasp6.3 0000000001C17459Unknown UnknownUnknown
vasp6.3 0000000000411722Unknown UnknownUnknown
libc-2.17.so 00007FEA0CFE7555__libc_start_main UnknownUnknown
vasp6.3 0000000000411629Unknown UnknownUnknown
在计算弹性常数的时候总是遇到输出结果报错如上，网上提供的方法尝试后都未能解决，比如将堆栈大小设置为无限制ulimit -s unlimited（开机启动文件中也添加了堆栈大小无限制），还有将vasp版本从5.4.4换为6.3之后重新计算也遇到同样问题。
还有在编译vasp5.4.4版本的时候在编译文件makefile.include中添加FFLAGS = -assume byterecl -w -heap-arrays 64后重新进行编译，计算后报错如下。求助这类问题该如何解决呢？谢谢！
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
vasp_std 000000000177A484Unknown UnknownUnknown
libpthread-2.17.s00007F0B53664630Unknown UnknownUnknown
libmpi.so.12.0.0 00007F0B53E3CED3Unknown UnknownUnknown
libmpi.so.12.0.0 00007F0B545E7AF3Unknown UnknownUnknown
libmpi.so.12.0.0 00007F0B541B0F65Unknown UnknownUnknown
libmpi.so.12.0.0 00007F0B53D70865Unknown UnknownUnknown
libmpi.so.12.0.0 00007F0B53F4BBA3Unknown UnknownUnknown
libmpi.so.12.0.0 00007F0B53D720FAMPI_Alltoall UnknownUnknown
libmpifort.so.12.00007F0B54D6A13Empi_alltoall__ UnknownUnknown
vasp_std 000000000041B00AUnknown UnknownUnknown
vasp_std 000000000059702FUnknown UnknownUnknown
vasp_std 0000000000E58CE5Unknown UnknownUnknown
vasp_std 0000000000EC6462Unknown UnknownUnknown
vasp_std 00000000015E1DABUnknown UnknownUnknown
vasp_std 00000000015BD480Unknown UnknownUnknown
vasp_std 000000000040F062Unknown UnknownUnknown
libc-2.17.so 00007F0B52FA7555__libc_start_main UnknownUnknown
vasp_std 000000000040EF69Unknown UnknownUnknown
forrtl: error (78): process killed (SIGTERM)
VASP作业似乎被管理员杀掉？ 本帖最后由 cdc123 于 2022-3-24 16:15 编辑
WARNING: for PREC=h ENMAX is automatically increase by 25 %
this was not the case for versions prior to vasp.4.4
WARNING: for PREC=h ENMAX is automatically increase by 25 %
this was not the case for versions prior to vasp.4.4
-----------------------------------------------------------------------------
| _ ____ _ _ _____ _ |
| | | |_ \| || |/ ____| | | |
| | | | |_) | | || | | |__ | | |
| |_| |_ <| || | | | |_ | |_| |
| _ | |_) | | |__| | | |__| | _ |
| (_) |____/ \____/ \_____| (_) |
| |
| internal error in: mkpoints_change.Fat line: 185 |
| |
| internal ERROR in RE_READ_KPOINTS_RD: the new k-point set for the |
| reduced symmetry case |
| does not contain all original k-points. Try to switch off symmetry |
| |
| If you are not a developer, you should not encounter this problem. |
| Please submit a bug report. |
| |
----------------------------------------------------------------------------
我在尝试直接在优化好的结构后，利用vaspkit进行原胞处理，再生成的弹性常数计算所需要的incar进行计算后，出现了这种状况，这是用vasp6.3版本计算的
而我利用vasp5.4.4版本进行计算则不会报错，可以顺利进行计算
页:
[1]