在虚拟机安装polyrate 测试运行时出现错误

YCHENG

本人是电脑小白，因为要算单分子无能垒反应速率，故想在虚拟机上安装polyrate，虚拟机使用的是ubuntu22.04。
我先安装了intel oneapi base工具包，再安装了intel oneapiHPC，版本都为2021.4.0。然后按照手册安装了polyrate 17-C，安装过程如下：
ycy@ycy-virtual-machine:~/polyrate17/polyrate17$ ./configure

Welcome to POLYRATE!


Do you want the current POLYRATE to be your
new default version of POLYRATE?   [ yes ]: yes

                            Notice to users
************************************************************************
Starting from version 2008, POLYRATE has two kinds of executables:

1. RP-VTST for reactions with potential energy barriers (serial code)
2. VRC-VTST for barrierless bimolecular association reactions (MPI code)

RP-VTST and VRC-VTST need different executables and they should be
compiled separately by running this script
************************************************************************

Cleaning the src/ directory ...

... processor is x86_64
... OS is Linux

Is this running used to generate Makefile for RP-VTST or VRC-VTST?
[ Choose 'RP' or 'VRC' ]: VRC
....found Intel Fortran compiler - ifort :/opt/intel/oneapi/compiler/2021.4.0/linux/bin/intel64/ifort
....found MPI compiler :/opt/intel/oneapi/mpi/2021.4.0//bin/mpif77
....found Intel C compiler :/opt/intel/oneapi/compiler/2021.4.0/linux/bin/intel64/icc
....found MPI C compiler :/opt/intel/oneapi/mpi/2021.4.0//bin/mpicc

Do the options chosen above look OK? [ yes ]: yes

Installing SPRNG2.0 library ...
SPRNG 2.0 installation complete

... installing
.... creating Makefile

---- POLYRATE INSTALLATION COMPLETE ----

Have a nice day! :)

.... done with Makefile
最后我运行测试案例CH3，发生了如下报错：
ycy@ycy-virtual-machine:~/polyrate17/polyrate17/testrun/ch3$ ./ch3tr1.jc
gmake: Command not found.
cd /home/ycy/polyrate17/polyrate17/testrun/ch3/ch3tr1
/opt/intel/oneapi/mpi/2021.4.0//bin/mpirun
cp: 对 'poly.000/poly.fu6' 调用 stat 失败: 没有那个文件或目录
cp: 对 'poly.000/poly.fu15' 调用 stat 失败: 没有那个文件或目录
我怀疑是makefile文件的问题，但我是电脑小白，不太懂，希望各位大佬能帮忙看看哪里有问题。

abin

错误信息

gmake: Command not found.

YCHENG

abin 发表于 2024-6-30 12:44
错误信息

gmake: Command not found.

好的，谢谢老师，我再查一下怎么解决。

YCHENG

我查了一下，然后用sudo apt-get install build-essential安装了GNU make工具，之后确实没有gmake: Command not found.报错了。但是出现了新的报错：
gmake -s ../exe/polyrate17.ch3.mpi.exe
/opt/intel/oneapi/mpi/2021.4.0//bin/mpif77: 1: eval: gfortran: not found
gmake[1]: *** [Makefile:31：aamod.o] 错误 127
gmake: *** [Makefile:168：CH3] 错误 2
cd /home/ycy/polyrate17/testrun/ch3/ch3tr1
/opt/intel/oneapi/mpi/2021.4.0//bin/mpirun
cp: 对 'poly.000/poly.fu6' 调用 stat 失败: 没有那个文件或目录
cp: 对 'poly.000/poly.fu15' 调用 stat 失败: 没有那个文件或目录
ch3 testruns completed
0.7u 1.6s 0:02.36 99.5% 0+0k 0+24io 0pf+0w

sobereva

YCHENG 发表于 2024-6-30 13:33
我查了一下，然后用sudo apt-get install build-essential安装了GNU make工具，之后确实没有gmake: Command ...

把明显是报错的提示放google里搜找答案：gfortran: not found
以后遇到什么问题都如此解决

YCHENG

sobereva 发表于 2024-6-30 13:54
把明显是报错的提示放google里搜找答案：gfortran: not found
以后遇到什么问题都如此解决

好的，谢谢sob老师。