14 #ifndef SIMPARAMETERS_H
15 #define SIMPARAMETERS_H
62 #define LDBAL_CENTRALIZED 1 // default
63 #define LDBAL_HYBRID 2
65 #define LDBSTRAT_DEFAULT 10 // default
66 #define LDBSTRAT_COMPREHENSIVE 11
67 #define LDBSTRAT_REFINEONLY 12
68 #define LDBSTRAT_OLD 13
72 #define SPLIT_PATCH_POSITION 0 // atom position determines patch
73 #define SPLIT_PATCH_HYDROGEN 1 // hydrogen groups are not broken up
93 #define CKLOOP_CTRL_PME_UNGRIDCALC 6
94 #define CKLOOP_CTRL_PME_FORWARDFFT 5
95 #define CKLOOP_CTRL_PME_SENDTRANS 4
96 #define CKLOOP_CTRL_PME_KSPACE 3
97 #define CKLOOP_CTRL_PME_BACKWARDFFT 2
98 #define CKLOOP_CTRL_PME_SENDUNTRANS 1
108 #if defined(NAMD_NVTX_ENABLED) || defined(NAMD_CMK_TRACE_ENABLED) || defined(NAMD_ROCTX_ENABLED)
109 int beginEventPatchID;
115 #ifdef TIMER_COLLECTION
116 double timerBinWidth;
154 #ifdef MEASURE_NAMD_WITH_PAPI
156 int papiMeasureStartStep;
157 int numPapiMeasureSteps;
823 #ifdef OPENATOM_VERSION
825 #endif // OPENATOM_VERSION
1077 void scriptSet(
const char *,
const char *);
1104 #ifdef OPENATOM_VERSION
1106 #endif //OPENATOM_VERSION
1116 void parse_mgrid_string_param(
ConfigList *config,
1117 const char *fieldname,
char** dest);
1119 void print_mgrid_params();
1125 void create_output_directories(
const char *dirname);
1128 char loadBalancer[64];
1129 char loadStrategy[64];
Bool accelMDGresetVaftercmd
char movDragVelFile[NAMD_FILENAME_BUFFER_SIZE]
BigReal berendsenPressureCompressibility
char symmetryFile[NAMD_FILENAME_BUFFER_SIZE]
char scriptStringArg1[128]
BigReal berendsenPressureRelaxationTime
BigReal soluteScalingFactorCharge
Bool simulateInitialMapping
Bool fixedAtomsForceOutput
int isSendSpanningTreeUnset()
char extCoordFilename[NAMD_FILENAME_BUFFER_SIZE]
char scriptStringArg2[128]
BigReal getLambdaDelta(void)
int pressureProfileEwaldX
BigReal ldbRelativeGrainsize
int istrueinparseopts(const char *name)
void receive_SimParameters(MIStream *)
BigReal solvent_dielectric
BigReal langevinPistonTemp
int isRecvSpanningTreeUnset()
char extForcesCommand[NAMD_FILENAME_BUFFER_SIZE]
zVector sphericalConstrCenter
char rotDragAxisFile[NAMD_FILENAME_BUFFER_SIZE]
BigReal alchElecLambdaStart
char adaptTempInFile[NAMD_FILENAME_BUFFER_SIZE]
char stirFilename[NAMD_FILENAME_BUFFER_SIZE]
char consTorquePivotFile[NAMD_FILENAME_BUFFER_SIZE]
BigReal multigratorPressureTarget
int accelMDGEquiPrepSteps
BigReal constraintScaling
int proxyTreeBranchFactor
char velDcdFilename[NAMD_FILENAME_BUFFER_SIZE]
BigReal surfaceTensionTarget
char qmCSMDFile[NAMD_FILENAME_BUFFER_SIZE]
BigReal alchBondLambdaEnd
char consTorqueFile[NAMD_FILENAME_BUFFER_SIZE]
void scriptSet(const char *, const char *)
char extForceFilename[NAMD_FILENAME_BUFFER_SIZE]
char qmPrepProc[NAMD_FILENAME_BUFFER_SIZE]
int berendsenPressureFreq
BigReal getRepLambda(const BigReal)
Bool langevinPistonBarrier
char auxFilename[NAMD_FILENAME_BUFFER_SIZE]
#define NAMD_FILENAME_BUFFER_SIZE
char computeMapFilename[NAMD_FILENAME_BUFFER_SIZE]
char qmExecPath[NAMD_FILENAME_BUFFER_SIZE]
char symmetryMatrixFile[NAMD_FILENAME_BUFFER_SIZE]
char outputFilename[NAMD_FILENAME_BUFFER_SIZE]
BigReal coulomb_radius_offset
void initialize_config_data(ConfigList *, char *&cwd)
Bool sphericalConstraintsOn
char tabulatedEnergiesFile[NAMD_FILENAME_BUFFER_SIZE]
char tclBCArgs[NAMD_FILENAME_BUFFER_SIZE]
BigReal langevinPistonDecay
char qmSecProc[NAMD_FILENAME_BUFFER_SIZE]
BigReal ldbHomeBackgroundScaling
BigReal berendsenPressureTarget
zVector cylindricalCenter
BigReal stochRescalePeriod
BigReal ion_concentration
BigReal getBondLambda(const BigReal)
BigReal soluteScalingFactor
char TMDFile[NAMD_FILENAME_BUFFER_SIZE]
int proxySendSpanningTree
char rotDragPivotFile[NAMD_FILENAME_BUFFER_SIZE]
char dcdFilename[NAMD_FILENAME_BUFFER_SIZE]
Bool staticAtomAssignment
BigReal getCurrentLambda2(const int)
Bool replicaUniformPatchGrids
char adaptTempRestartFile[NAMD_FILENAME_BUFFER_SIZE]
int proxyRecvSpanningTree
void readExtendedSystem(const char *filename, Lattice *latptr=0)
BigReal PMEEwaldCoefficient
char alchOutFile[NAMD_FILENAME_BUFFER_SIZE]
int multigratorNoseHooverChainLength
BigReal multigratorTemperatureTarget
BigReal multigratorPressureRelaxationTime
char movDragFile[NAMD_FILENAME_BUFFER_SIZE]
BigReal soluteScalingFactorVdw
Bool pressureProfileEwaldOn
BigReal multigratorTemperatureRelaxationTime
BigReal ldbBackgroundScaling
MGridforceParamsList mgridforcelist
static void nonbonded_select()
BigReal consTorqueGlobVal
char restartFilename[NAMD_FILENAME_BUFFER_SIZE]
char symmetrykfile[NAMD_FILENAME_BUFFER_SIZE]
BigReal langevinPistonPeriod
BigReal stirStartingTheta
int pressureProfileEwaldY
Bool qmMOPACAddConfigChrg
int isRecvSpanningTreeOn()
char * getfromparseopts(const char *name, char *outbuf)
char forceDcdFilename[NAMD_FILENAME_BUFFER_SIZE]
SimParameters(ConfigList *c, char *&cwd)
char consTorqueValFile[NAMD_FILENAME_BUFFER_SIZE]
BigReal loweAndersenCutoff
int pressureProfileAtomTypes
char accelMDGRestartFile[NAMD_FILENAME_BUFFER_SIZE]
Bool extraBondsCosAnglesSetByUser
char consTorqueAxisFile[NAMD_FILENAME_BUFFER_SIZE]
BigReal ldbPMEBackgroundScaling
BigReal getCurrentLambda(const int)
Bool alchThermIntOnAtStartup
int symmetryFirstFullStep
char rotDragVelFile[NAMD_FILENAME_BUFFER_SIZE]
char SMDFile[NAMD_FILENAME_BUFFER_SIZE]
char rotDragFile[NAMD_FILENAME_BUFFER_SIZE]
int multigratorPressureFreq
BigReal getVdwLambda(const BigReal)
int pairInteractionGroup2
char qmBondValueTypeS[16]
int isSendSpanningTreeOn()
char xstFilename[NAMD_FILENAME_BUFFER_SIZE]
char FFTWWisdomFile[NAMD_FILENAME_BUFFER_SIZE]
char TMDFile2[NAMD_FILENAME_BUFFER_SIZE]
int pairInteractionGroup1
ExclusionSettings exclude
char qmParamPDB[NAMD_FILENAME_BUFFER_SIZE]
char qmBaseDir[NAMD_FILENAME_BUFFER_SIZE]
char goCoordinates[NAMD_FILENAME_BUFFER_SIZE]
BigReal langevinPistonTarget
int issetinparseopts(const char *name)
Bool noPatchesOnOutputPEs
int outputEnergiesPrecision
char tableInterpType[128]
int multigratorTemperatureFreq
char consForceFile[NAMD_FILENAME_BUFFER_SIZE]
char goParameters[NAMD_FILENAME_BUFFER_SIZE]
BigReal getElecLambda(const BigReal)
void send_SimParameters(MOStream *)
BigReal alchVdwShiftCoeff
int pressureProfileEwaldZ