On Fri, Sep 12, 2025, Dulal Mondal via AMBER wrote:
>My input file (mdin) like below:
>Enable REAF using ifreaf=1.
>&cntrl
> icnstph=2, dt=0.001, imin=0,
> nstlim=2000, ig=4289, ntb=1, numexchg=2000,
> ntwx=1000, irest=1, iwrap=1,ioutfm=1,ntxo=2,
> cut=10.0, ntcnstph=1000, ntpr=1000,
> ntx=5, solvph=5.5, saltcon=0.1, ntt=3, ntrelax=200,
> gamma_ln=2.0, temp0=300.0, tempi=300,ntp=0,
> *ifreaf=1,*
> reaf_temp=310,
> reaf_mask1=':7,40,51,88,114,127,190,193,117,107&!.N,CA,C,O,H',
> gti_add_re=2,
>/
>mpirun detected that one or more processes exited with non-zero status,
>thus causing
>the job to be terminated. The first process to do so was:
>
> Process name: [[63834,1],20]
> Exit code: 255
>--------------------------------------------------------------------------
>
> Running multipmemd version of pmemd Amber24
> Total processors = 24
> Number of groups = 24
>
Try running a short test job with the serial version of pmemd (or even with
sander). That might give you more helpful error messages.
...dac
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Received on Fri Sep 12 2025 - 14:30:02 PDT
