can not compile charmm using ifort/icc 16

[Liqun_Z_]

Dear administrator:

I tried to compile charmm using newly downloaded intel compilors ifort/icc 16, but got following error message:

 116 Conditional keys: GNU EM64T UNIX I4BINARY XXLARGE EXPAND PUTFCM ACE ADUMB AFM ASPENER ASPMEMB
     Conditional keys: AXD BLOCK CFF CGENFF CHEQ CMAP CPATH DIMB DMCONS DOCK DYNVV2 EMAP
     Conditional keys: EPMF ESTATS FASTEW FLEXPARM FLUCQ FMA FOURD FSSHK GBBLCK GBFIXAT GBIM GBINLINE
     Conditional keys: GBMV GBMVFAST HFB HDGB HQBM GBSW GBSWIT GCMC GENETIC GENBORN GOMODEL GRID
     Conditional keys: GSBP HMCOM ICSTRUCT IMCUBES IMFAST LATTICE LDM LDLAN LDMGEN LONEPAIR LMC LRST
     Conditional keys: LRVDW MC MEHMC MMFF MMPT MOLVIB MULTCAN NBIPS NEWTIMER OLDDYN OPLS OVERLAP
     Conditional keys: PATHINT PBEQ PBOUND PERT PHMD POLAR PSSP PM1 PMEPLSMA PNOE PRIMO PRIMSH
     Conditional keys: RDFSOL REPLICA RGYCONS RPATH RXNCOR SASAE SCPISM SGLD SHAPES SHELL SOFTVDW TNPACK
     Conditional keys: TPS TRAVEL TSM TSALLIS FITCHG WCA CHEMPERT PROTO SMD COMP2 FACTS LOOKUP
     Conditional keys: RMD VALBOND RXNCONS GNN TAMD QUANTUM RUSH NOGRAPHICS
ifort -132 -w95 -cm -align all  -heap-arrays 256  -c -O3 -mp1 -axSSE4.1 -free  energy.f90
ifort: command line remark #10148: option '-w95' not supported
ifort: command line remark #10148: option '-cm' not supported
/home/c38b2/source/energy/energy.src(230): remark #6536: All symbols from this module are already visible due to another USE; the ONLY clause will have no effect. Rename clauses, if any, will be ho\
nored.   [VALBOND]
  use valbond, only: eangvb
------^
/home/c38b2/source/energy/energy.src(201): error #6405: The same named entity from different modules and/or program units cannot be referenced.   [QGAS]
  use pbeq, only: qpbeq,qpbf,npbeq,qgsbp,pbforce,gsbp0,qgas
-------------------------------------------------------^
compilation aborted for energy.f90 (code 1)

When I used an older intel compilors to compile charmm software, it did not show any problem at all. So could i get some suggestion on how to do? Thank you very much.

[KitturGanesh]

Hi Liqun, 
I'll transfer this issue to the fortran compiler forum for a quick resolution, fyi.
_Kittur

[Lorri_M_Intel]

Hi Liqun -

    I'm not familiar with the "charmm" application, but the error message you're seeing means that the symbol QGAS has been detected in two modules that are being used by your source file energy.src.

    In 16.0, we added better error detection of this case, and it appears that this application has the error.

    If I had to guess, it is defined in both valbond and pbeq
(perhaps pbeq does a USE valbond?   Or vice versa?)

    You will have to determine the best resolution, but *maybe* removing it from the only-list on the use statement will work.

                          --Lorri

[mecej4]

With CHARMM and other software packages that are licensed and for a fee, you will have to contact the vendor/authors or a specific blog/user-group. There is not much that can be done to help you when we are not allowed to see the source code or an excerpt of the source code. Do the authors claim that CHARMM should run with any Fortran compiler? At what language level?

With large, complex software packages, there is the danger that well-intended fixes to solve the immediate problem (compiler error messages) may create worse problems, possibly hidden ones.

A general comment that I can make, but suspect that it does not apply in this instance, is that newer releases of a compiler may reveal errors in the source code that an older release did not detect. Similar things may happen if you switch to a different compiler.