Commit JT 020619
- correction gneb/spin - run but do not converge yet - check forces
This commit is contained in:
julient31
@ -143,11 +143,11 @@ NEB_spin::~NEB_spin()
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void NEB_spin::command(int narg, char **arg)
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{
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printf("test 1 \n");
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//printf("test 1 \n");
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// test 1
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double **sp1 = atom->sp;
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printf("test 1 atom: i=%d,%g,%g,%g \n",1,sp1[1][0],sp1[1][1],sp1[1][2]);
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//printf("test 1 atom: i=%d,%g,%g,%g \n",1,sp1[1][0],sp1[1][1],sp1[1][2]);
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//error->all(FLERR,"end neb_spin test");
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@ -212,8 +212,8 @@ void NEB_spin::command(int narg, char **arg)
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// test 1
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double **sp = atom->sp;
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printf("test 2 atom: i=%d,%g,%g,%g \n",1,sp[1][0],sp[1][1],sp[1][2]);
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error->all(FLERR,"end neb_spin test");
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//printf("test 2 atom: i=%d,%g,%g,%g \n",1,sp[1][0],sp[1][1],sp[1][2]);
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//error->all(FLERR,"end neb_spin test");
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// run the NEB_spin calculation
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@ -680,7 +680,7 @@ void NEB_spin::readfile(char *file, int flag)
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// test 1.2
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//double **sp = atom->sp;
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printf("test 1.2 atom: i=%d,%g,%g,%g \n",1,sp[1][0],sp[1][1],sp[1][2]);
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//printf("test 1.2 atom: i=%d,%g,%g,%g \n",1,sp[1][0],sp[1][1],sp[1][2]);
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//error->all(FLERR,"end neb_spin test");
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@ -760,13 +760,13 @@ void NEB_spin::readfile(char *file, int flag)
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//domain->minimum_image(delx,dely,delz);
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// test
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printf("spinit: %g %g %g \n",spinit[0],spinit[1],spinit[2]);
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printf("spfinal bef: %g %g %g \n",spfinal[0],spfinal[1],spfinal[2]);
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//printf("spinit: %g %g %g \n",spinit[0],spinit[1],spinit[2]);
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//printf("spfinal bef: %g %g %g \n",spfinal[0],spfinal[1],spfinal[2]);
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initial_rotation(spinit,spfinal,fraction);
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// test
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printf("spfinal aft: %g %g %g \n",spfinal[0],spfinal[1],spfinal[2]);
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//printf("spfinal aft: %g %g %g \n",spfinal[0],spfinal[1],spfinal[2]);
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sp[m][0] = spfinal[0];
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sp[m][1] = spfinal[1];
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@ -797,7 +797,7 @@ void NEB_spin::readfile(char *file, int flag)
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// test 1.3
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//double **sp = atom->sp;
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printf("test 1.3 atom: i=%d,%g,%g,%g \n",1,sp[1][0],sp[1][1],sp[1][2]);
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//printf("test 1.3 atom: i=%d,%g,%g,%g \n",1,sp[1][0],sp[1][1],sp[1][2]);
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//error->all(FLERR,"end neb_spin test");
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@ -841,65 +841,101 @@ void NEB_spin::readfile(char *file, int flag)
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void NEB_spin::initial_rotation(double *spi, double *sploc, double fraction)
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{
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// implementing initial rotation using atan2
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//atan2(crosslen,dots);
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double theta,spdot;
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double inormdot,ispinorm;
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double kix,kiy,kiz;
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double kinorm, ikinorm;
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double crossx,crossy,crossz;
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//printf("inside rot, spi %g, spf %g \n",spi[0],sploc[0]);
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// this is not a sufficient routine,
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// we need more accurate verifications
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spdot = spi[0]*sploc[0]+spi[1]*sploc[1]+spi[2]*sploc[2];
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theta = fraction*acos(spdot);
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// initial and final and inter ang. values
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double itheta,iphi,ftheta,fphi,ktheta,kphi;
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double spix,spiy,spiz,spfx,spfy,spfz;
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double spkx,spky,spkz,iknorm;
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spix = spi[0];
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spiy = spi[1];
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spiz = spi[2];
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spfx = sploc[0];
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spfy = sploc[1];
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spfz = sploc[2];
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iphi = acos(spiz);
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itheta = acos(spix/sin(iphi));
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fphi = acos(spfz);
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ftheta = acos(spfx/sin(fphi));
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printf("inside rot, theta %g \n",theta);
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kix = spi[1]*sploc[2]-spi[2]*sploc[1];
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kiy = spi[2]*sploc[0]-spi[0]*sploc[2];
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kiz = spi[0]*sploc[1]-spi[1]*sploc[0];
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//printf("inside rot1.1, ki %g %g %g \n",kix,kiy,kiz);
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inormdot = 1.0/sqrt(spdot);
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kinorm = kix*kix+kiy*kiy+kiz*kiz;
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if (kinorm == 0.0) {
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kix = 0.0;
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kiy = 0.0;
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kiz = 0.0;
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} else {
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ikinorm = 1.0/kinorm;
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kix *= ikinorm;
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kiy *= ikinorm;
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kiz *= ikinorm;
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}
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kphi = iphi + fraction*(fphi-iphi);
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ktheta = itheta + fraction*(ftheta-itheta);
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//printf("inside rot1.2, kin %g %g %g \n",kix,kiy,kiz);
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spkx = cos(ktheta)*sin(kphi);
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spky = sin(ktheta)*sin(kphi);
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spkz = cos(kphi);
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crossx = kiy*spi[2]-kiz*spi[1];
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crossy = kiz*spi[0]-kix*spi[2];
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crossz = kix*spi[1]-kiy*spi[0];
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//printf("inside rot1.3, cross %g %g %g \n",crossx,crossy,crossz);
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iknorm = spkx*spkx+spky*spky+spkz*spkz;
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sploc[0] = spi[0]*cos(theta)+crossx*sin(theta);
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sploc[1] = spi[1]*cos(theta)+crossy*sin(theta);
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sploc[2] = spi[2]*cos(theta)+crossz*sin(theta);
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spkx *= iknorm;
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spky *= iknorm;
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spkz *= iknorm;
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sploc[0] = spkx;
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sploc[1] = spky;
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sploc[2] = spkz;
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//double theta,spdot;
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//double inormdot,ispinorm;
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//double kix,kiy,kiz;
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//double kinorm, ikinorm;
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//double crossx,crossy,crossz;
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////printf("inside rot, spi %g, spf %g \n",spi[0],sploc[0]);
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//spdot = spi[0]*sploc[0]+spi[1]*sploc[1]+spi[2]*sploc[2];
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//theta = fraction*acos(spdot);
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//printf("inside rot, theta %g \n",theta);
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//kix = spi[1]*sploc[2]-spi[2]*sploc[1];
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//kiy = spi[2]*sploc[0]-spi[0]*sploc[2];
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//kiz = spi[0]*sploc[1]-spi[1]*sploc[0];
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//
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////printf("inside rot1.1, ki %g %g %g \n",kix,kiy,kiz);
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//inormdot = 1.0/sqrt(spdot);
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//kinorm = kix*kix+kiy*kiy+kiz*kiz;
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//if (kinorm == 0.0) {
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// kix = 0.0;
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// kiy = 0.0;
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// kiz = 0.0;
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//} else {
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// ikinorm = 1.0/kinorm;
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// kix *= ikinorm;
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// kiy *= ikinorm;
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// kiz *= ikinorm;
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//}
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////printf("inside rot1.2, kin %g %g %g \n",kix,kiy,kiz);
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//crossx = kiy*spi[2]-kiz*spi[1];
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//crossy = kiz*spi[0]-kix*spi[2];
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//crossz = kix*spi[1]-kiy*spi[0];
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//
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////printf("inside rot1.3, cross %g %g %g \n",crossx,crossy,crossz);
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//sploc[0] = spi[0]*cos(theta)+crossx*sin(theta);
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//sploc[1] = spi[1]*cos(theta)+crossy*sin(theta);
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//sploc[2] = spi[2]*cos(theta)+crossz*sin(theta);
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//
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////printf("inside rot2, spf %g %g %g \n",sploc[0],sploc[1],sploc[2]);
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//ispinorm = 1.0/sqrt(sploc[0]*sploc[0]+sploc[1]*sploc[1]+sploc[2]*sploc[2]);
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//sploc[0] *= ispinorm;
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//sploc[1] *= ispinorm;
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//sploc[2] *= ispinorm;
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//printf("inside rot2, spf %g %g %g \n",sploc[0],sploc[1],sploc[2]);
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ispinorm = 1.0/sqrt(sploc[0]*sploc[0]+sploc[1]*sploc[1]+sploc[2]*sploc[2]);
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sploc[0] *= ispinorm;
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sploc[1] *= ispinorm;
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sploc[2] *= ispinorm;
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printf("inside rot2, spf %g %g %g \n",sploc[0],sploc[1],sploc[2]);
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}
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/* ----------------------------------------------------------------------
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@ -943,7 +979,20 @@ void NEB_spin::open(char *file)
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void NEB_spin::print_status()
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{
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double fnorm2 = sqrt(update->minimize->fnorm_sqr());
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//double fnorm2 = sqrt(update->minimize->fnorm_sqr());
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// test fmax spin
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int nlocal = atom->nlocal;
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double **fm = atom->fm;
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double fnorm2;
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for (int i = 0; i < nlocal; i++)
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fnorm2 += (fm[i][0]*fm[i][0]+fm[i][1]*fm[i][1]+fm[i][2]*fm[i][2]);
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//for (int i = 0; i < nlocal; i++)
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// if (mask[i] & groupbit) {
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// fnorm2 += (fm[i][0]*fm[i][0]+fm[i][1]*fm[i][1]+fm[i][2]*fm[i][2]);
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// }
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double fmaxreplica;
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MPI_Allreduce(&fnorm2,&fmaxreplica,1,MPI_DOUBLE,MPI_MAX,roots);
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double fnorminf = update->minimize->fnorm_inf();
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