Gromacs与cp2k联动使用plumed做QM/MM增强采样

Huschein

ldx022 发表于 2023-12-29 14:56
请问老师GPU加速不了metaD，是由metaD的原理决定的吗？

人家根本就没写GPU加速的metad，你就算用GPU也是对MD部分加速，瓶颈还在Metad

龙井茶

/usr/bin/ld: cannot find -lcp2k: No such file or directory
/usr/bin/ld: cannot find -ldbcsr: No such file or directory
/usr/bin/ld: cannot find -lscalapack: No such file or directory
/usr/bin/ld: cannot find -lgfortran: No such file or directory
collect2: error: ld returned 1 exit status
make[2]: *** [src/programs/CMakeFiles/gmx.dir/build.make:105: bin/gmx_mpi_d] Error 1
make[1]: *** [CMakeFiles/Makefile2:5661: src/programs/CMakeFiles/gmx.dir/all] Error 2
make: *** [Makefile:166: all] Error 2
请问这样的报错原因是什么？应该如何解决？