diff --git a/regtest/basic/rt-make-7/main.cpp b/regtest/basic/rt-make-7/main.cpp index d39d7b4b3c16dfbd9bfd577e2ece05d25a52f82c..be400be41f9274277a17eefd40c2516831fa81b2 100644 --- a/regtest/basic/rt-make-7/main.cpp +++ b/regtest/basic/rt-make-7/main.cpp @@ -10,7 +10,7 @@ int main(){ int natoms=10; std::vector<double> positions(3*natoms,0.0); - for(unsigned i=0;i<natoms;i++) positions[i]=i; + for(unsigned i=0;i<natoms;i++) positions[i]=i/10.0; std::vector<double> masses(natoms,1.0); std::vector<double> forces(3*natoms,0.0); std::vector<double> box(9,0.0); @@ -19,6 +19,7 @@ int main(){ plumed->cmd("setNatoms",&natoms); plumed->cmd("setLogFile","test.log"); plumed->cmd("init"); + plumed->cmd("readInputLine","UNITS LENGTH=A"); plumed->cmd("readInputLine","d: DISTANCE ATOMS=1,2"); plumed->cmd("readInputLine","d1: DISTANCE ATOMS={1 2}"); // check if braces are parsed correctly plumed->cmd("readInputLine","PRINT ARG=d,d1 FILE=COLVAR"); @@ -36,7 +37,7 @@ int main(){ plumed->cmd("setVirial",&virial[0]); plumed->cmd("setMasses",&masses[0]); // first compute using modified positions: - positions[0]=0.5; + positions[0]=0.05; plumed->cmd("prepareCalc"); plumed->cmd("performCalcNoUpdate"); positions[0]=0;