basis_link file is not accessible

[mmagithub]

Hi,
I am trying to run a qm/mm calculation with the amber/quick interface.
##########
&cntrl
imin=0, irest=1, ntx=5,
nstlim=1000, dt=0.001,
ntpr=10, ntwx=10, ioutfm=1, ntwr=100,
ntf = 2, ntc = 2, tol = 0.0000005,
ntb=0, cut=10,
ntt=1, tautp=4.0, temp0=300.0,
ifqnt=1,
/
&qmmm
iqmatoms=:32
qmcharge=1,
qmshake=0,
qmcut=10,
qm_theory = 'extern',
printdipole=1,
writepdb=1,
qm_pme=1,
qm_ewald = 0,
/
&quick
method='PBE0',
basis='6-31+G*',
executable='quick.cuda',
/
``
###########
It seems that quick binaries cannot see the basis set files, and I got these errors:
#######
| Error: basis_link file is not accessible.

Check if QUICK_BASIS environment variable is set.
###############

I attempted to set up environmental variable in the &quick section in the sander qm/mm file, but in vain ?

Any clue?

Thanks,
Marawan

[merzlab]

Hi Marawan, Did you source amber.sh before running the calculation? It should set the QUICK_BASIS environment variable; but you can also source quick.rc file located in AMBERHOME directory. Make sure to run “echo $QUICK_BASIS” in bash terminal and check the value of the variable before running the calculation. Let me know if the problem still persists. Best regards, Madu Manathunga

…

On Sep 16, 2021, at 11:09 AM, mmagithub ***@***.***> wrote: Hi, I am trying to run a qm/mm calculation with the amber/quick interface. ########## &cntrl imin=0, irest=1, ntx=5, nstlim=1000, dt=0.001, ntpr=10, ntwx=10, ioutfm=1, ntwr=100, ntf = 2, ntc = 2, tol = 0.0000005, ntb=0, cut=10, ntt=1, tautp=4.0, temp0=300.0, ifqnt=1, / &qmmm iqmatoms=:32 qmcharge=1, qmshake=0, qmcut=10, qm_theory = 'extern', printdipole=1, writepdb=1, qm_pme=1, qm_ewald = 0, / &quick method='PBE0', basis='6-31+G*', executable='quick.cuda', / `` ########### It seems that quick binaries cannot see the basis set files, and I got these errors: ####### | Error: basis_link file is not accessible. Check if QUICK_BASIS environment variable is set. ############### I attempted to set up environmental variable in the &quick section in the sander qm/mm file, but in vain ? Any clue? Thanks, Marawan — You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub <#20>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/ALNG7QS4WH5QLHRDLABNROLUCIJFDANCNFSM5EFDRPSA>. Triage notifications on the go with GitHub Mobile for iOS <https://apps.apple.com/app/apple-store/id1477376905?ct=notification-email&mt=8&pt=524675> or Android <https://play.google.com/store/apps/details?id=com.github.android&referrer=utm_campaign%3Dnotification-email%26utm_medium%3Demail%26utm_source%3Dgithub>.

[mmagithub]

Thanks Madu. True, sourcing (~/QUICK-master/quick_dir/quick.rc) solved the issue.
Although other calculation issues popped up, I will see and I will post questions if I have them,

Wonderful tool,

Thanks,
Marawan

[merzlab]

Great! You are welcome.

Best regards,
Madu

[agoetz]

@Madu86 Can we close this issue? It seems resolved.

[Madu86]

Yes, I am closing this issue.