PBMetaD + multi-walkers restart broken in GMX2020.5 + latest plumed

[Jim Pfaendtner]

Hello everyone,

I have just compiled the latest version available on the plumed github along with GMX2020.5.  Multiwalkers and PBMetaD seems to be broken for restarting jobs. When a job is restarted the replicas > 0 do not get the correct hill height. Instead, their hill heights are reset to the starting values. 

An example HILLS file is below showing a 5 ps run , then restarting after that time. My input files are attached. 

We’ve confirmed this 3X independently in my group so it seems real :) 

Thanks for any advice!

Jim

#! FIELDS time d sigma_d height biasf

#! SET multivariate false

#! SET kerneltype gaussian

                    0.5     0.4194357060693539                   0.02     0.4799999999999999                      6

                    0.5     0.4194357060693539                   0.02     0.4799999999999999                      6

                    0.5     0.4194348383278976                   0.02     0.4799999999999999                      6

                    0.5     0.4194357060693539                   0.02     0.4799999999999999                      6

                    0.5     0.4194357060693539                   0.02     0.4799999999999999                      6

                      1     0.3827485040719882                   0.02     0.4927441169520531                      6

                      1     0.3827485040719882                   0.02     0.4927441169520531                      6

                      1     0.3827580075494151                   0.02     0.4927120627387296                      6

                      1     0.3827485040719882                   0.02     0.4927441169520531                      6

                      1     0.3827485040719882                   0.02     0.4927441169520531                      6

..

..

..

                      5     0.3622347238499357                   0.02     0.5670991707466346                      6

                      5     0.3622347238499357                   0.02     0.5670991707466346                      6

                      5     0.3906584832737987                   0.02     0.1203538172460751                      6

                      5     0.3622347238499357                   0.02     0.5670991707466346                      6

                      5     0.3622347238499357                   0.02     0.5670991707466346                      6

#! FIELDS time d sigma_d height biasf

#! SET multivariate false

#! SET kerneltype gaussian

                    5.5     0.3558429144210522                   0.02     0.2426687475648539                      6

                    5.5     0.3502892838041164                   0.02     0.4799999999999999                      6

                    5.5     0.3873635721593541                   0.02     0.4799999999999999                      6

                    5.5     0.3502892838041164                   0.02     0.4799999999999999                      6

                    5.5     0.3502892838041164                   0.02     0.4799999999999999                      6

[Giovanni Bussi]

Hi Jim,

could this be the reason?

https://groups.google.com/d/msgid/plumed-users/0193a186-94b7-4df1-a97b-e4879e5979e9n%40googlegroups.com?utm_medium=email&utm_source=footer

Giovanni

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[Jim Pfaendtner]

Thanks Giovanni!

This fixes it for PB. It is strange because I did not need this directive for WTM and so I initially missed it when I was helping diagnose the problem. Below you can see a HILLS file from a WTM simulation. That HILLS file is in the rep0 directory even though I am running 5 replicas (1.44 initial height). 

Probably as best practice it is useful to just specify ../HILLSx so there is no question. 

Best,

Jim

                    100     -1.594949477125556      2.589715770267064                    0.2                    0.2     0.3282636794440898                      6

                    100     -1.773975558845275     -2.616595128059225                    0.2                    0.2      1.087560351719508                      6

                    100    -0.7308928427925121     -0.191002418299977                    0.2                    0.2     0.7723349399133237                      6

                    100     -1.581906058217572     0.6543131866278067                    0.2                    0.2     0.2835328330745652                      6

                    100    -0.9641057704873135    -0.2803032809727455                    0.2                    0.2     0.5161409953296647                      6

#! FIELDS time phi psi sigma_phi sigma_psi height biasf

#! SET multivariate false

#! SET kerneltype gaussian

#! SET min_phi -pi

#! SET max_phi pi

#! SET min_psi -pi

#! SET max_psi pi

                  100.5      2.993715596276434      2.771734419800762                    0.2                    0.2     0.9541965592005012                      6

                  100.5     -2.802480853797258      2.139380664814551                    0.2                    0.2     0.4799725672752547                      6

                  100.5     -2.475330850082436      2.753437517394638                    0.2                    0.2     0.2153965822737904                      6

                  100.5     -1.532304228007514     0.8368412749146206                    0.2                    0.2     0.2358539638416754                      6

                  100.5     -1.269289363206339      1.275652427253855                    0.2                    0.2     0.2421782103620935                      6

To view this discussion on the web visit https://groups.google.com/d/msgid/plumed-users/CAPLm8ZJ_ziEiV0CT6LxES_bb2-AnMQTjx241PnYXFEjtOsh1OQ%40mail.gmail.com.

[Billy Noonan]

Dear Jim and Giovanni,

Sorry to bring up an old thread, but any help with the following would be much appreciated...
https://groups.google.com/g/plumed-users/c/RiVveeYZbN8

Best Wishes,
Billy