Dear Experts,
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,
/
But I got the following error:
/bin/bash: /home/srabanimd/anaconda3/lib/libtinfo.so.6: no version
information available (required by /bin/bash)
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
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
Error: invalid argument launching kernel kgBuildSpecial2RestNBPreList
Error: invalid argument launching kernel kgBuildSpecial2RestNBPreList
Error: invalid argument launching kernel kgBuildSpecial2RestNBPreList
Error: invalid argument launching kernel kgBuildSpecial2RestNBPreList
Error: invalid argument launching kernel kgBuildSpecial2RestNBPreList
Error: invalid argument launching kernel kgBuildSpecial2RestNBPreList
Error: invalid argument launching kernel kgBuildSpecial2RestNBPreList
Error: invalid argument launching kernel kgBuildSpecial2RestNBPreList
Error: invalid argument launching kernel kgBuildSpecial2RestNBPreList
Error: invalid argument launching kernel kgBuildSpecial2RestNBPreList
Error: invalid argument launching kernel kgBuildSpecial2RestNBPreList
Error: invalid argument launching kernel kgBuildSpecial2RestNBPreList
Error: invalid argument launching kernel kgBuildSpecial2RestNBPreList
Error: invalid argument launching kernel kgBuildSpecial2RestNBPreList
Error: invalid argument launching kernel kgBuildSpecial2RestNBPreList
Error: invalid argument launching kernel kgBuildSpecial2RestNBPreList
Error: invalid argument launching kernel kgBuildSpecial2RestNBPreList
Error: invalid argument launching kernel kgBuildSpecial2RestNBPreList
Error: invalid argument launching kernel kgBuildSpecial2RestNBPreList
Error: invalid argument launching kernel kgBuildSpecial2RestNBPreList
Error: invalid argument launching kernel kgBuildSpecial2RestNBPreList
Error: invalid argument launching kernel kgBuildSpecial2RestNBPreList
Error: invalid argument launching kernel kgBuildSpecial2RestNBPreList
Error: invalid argument launching kernel kgBuildSpecial2RestNBPreList
I also upload the following files:
--
*With regards,*
*Dulal Mondal,*
*Research Scholar,*
*Department of Chemistry,*
*IIT Kharagpur, Kharagpur 721302.*
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Received on Fri Sep 12 2025 - 04:30:03 PDT
