Hi Javad, Your error message says that you are trying to deallocate a variable that has not been dynamically allocated.
I would recommend compiling in debug mode to see the *specific line and routine* where the deallocate command is called. Then you should be able to get into the offending routine, see the offending line and be able to (for instance) comment that line, or add a line of the following sort: if(allocated(X)) deallocate(X) endif Where X is the variable causing problem. This way the deallocation will not proceed if the variable was not allocated previously, and you will not have your error message anymore. There are many instances in the code where this allocate check is being made; look for one of those in a couple of routines (for instance, type grep allocated * on the Src directory to find some examples) to get the right syntax. Once you fix it, you can recompile your code with the flags of your choice, and perhaps also share your fix. Hope this helps. Best regards, -Salvador. ----- Original Message ----- From: "Seyed Javad Hashemi" <[email protected]> To: [email protected] Sent: Wednesday, December 16, 2009 9:50:28 AM GMT -05:00 US/Canada Eastern Subject: [SIESTA-L] Problem with VDW functional Dear SIESTA users Hello I am trying to run a test calculation for VDW XC functional in siesta-trunk but I am getting the following error: 1610022975: DEALLOCATE: memory at 0x41b7530629f23c7d not allocated for usinf VDW I only changed these lines: XC.functional VDW XC.authors DRSLL I would appreciate your help. Regards Javad P.S: I have compiled the siesta-trunk with mpif90 and no optimization and it works properly for my routine calculations (no VDW). -- Salvador Barraza-Lopez Postdoctoral Fellow School of Physics The Georgia Institute of Technology Office N205 837 State Street Atlanta, Georgia 30332-0430 U.S.A Tel: (404) 894-0892 Fax: (404) 894-9958
