我正在尝试在集群上运行 AMBER16，但是当使用“qsub”命令通过调度程序提交作业时它不工作。但是，当在前端节点上本地运行时，该作业确实有效。我在 .bashrc 文件中正确设置了所有 PATHS。以下是我的代码：
#!/bin/bash
#PBS -N testAmber
#PBS -l nodes=1:ppn=12
#PBS -l walltime=05:00:00
cd working_directory
export AMBERHOME=/state/partition1/apps/amber16
source $AMBERHOME/amber.sh
mpirun -np 12 $AMBERHOME/bin/sander.MPI -O -i ...etc...
提交后，我收到以下错误消息：
.../.bashrc: line 46: /state/partition1/apps/amber16/amber.sh: No such file or directory
/var/spool/torque/mom_priv/jobs/...: line 16: /state/partition1/apps/amber16/amber.sh: No such file or directory
mpirun was unable to launch the specified application as it could not access
or execute an executable:
Executable: /state/partition1/apps/amber16/bin/sander.MPI
Node: compute-0-8.local
while attempting to start process rank 0.
我一直试图找到几个小时的解决方案，但被卡住了。请帮忙 ：（