diff --git a/src/DIPOLE/atom_vec_dipole.cpp b/src/DIPOLE/atom_vec_dipole.cpp index 5f4a8263bc..899b902039 100644 --- a/src/DIPOLE/atom_vec_dipole.cpp +++ b/src/DIPOLE/atom_vec_dipole.cpp @@ -852,7 +852,8 @@ int AtomVecDipole::pack_data_hybrid(int i, double *buf) void AtomVecDipole::write_data(FILE *fp, int n, double **buf) { for (int i = 0; i < n; i++) - fprintf(fp,"%d %d %g %g %g %g %g %g %g %d %d %d\n", + fprintf(fp,"%d %d %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e " + "%-1.16e %d %d %d\n", (int) buf[i][0],(int) buf[i][1],buf[i][2], buf[i][3],buf[i][4],buf[i][5], buf[i][6],buf[i][7],buf[i][8], @@ -865,7 +866,7 @@ void AtomVecDipole::write_data(FILE *fp, int n, double **buf) int AtomVecDipole::write_data_hybrid(FILE *fp, double *buf) { - fprintf(fp," %g %g %g %g",buf[0],buf[1],buf[2],buf[3]); + fprintf(fp," %-1.16e %-1.16e %-1.16e %-1.16e",buf[0],buf[1],buf[2],buf[3]); return 4; } diff --git a/src/PERI/atom_vec_peri.cpp b/src/PERI/atom_vec_peri.cpp index 4e1137a65d..2be54b4ad9 100644 --- a/src/PERI/atom_vec_peri.cpp +++ b/src/PERI/atom_vec_peri.cpp @@ -847,7 +847,7 @@ int AtomVecPeri::pack_data_hybrid(int i, double *buf) void AtomVecPeri::write_data(FILE *fp, int n, double **buf) { for (int i = 0; i < n; i++) - fprintf(fp,"%d %d %g %g %g %g %g %d %d %d\n", + fprintf(fp,"%d %d %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %d %d %d\n", (int) buf[i][0],(int) buf[i][1], buf[i][2],buf[i][3], buf[i][4],buf[i][5],buf[i][6], @@ -860,7 +860,7 @@ void AtomVecPeri::write_data(FILE *fp, int n, double **buf) int AtomVecPeri::write_data_hybrid(FILE *fp, double *buf) { - fprintf(fp," %g %g",buf[0],buf[1]); + fprintf(fp," %-1.16e %-1.16e",buf[0],buf[1]); return 2; } diff --git a/src/USER-AWPMD/atom_vec_wavepacket.cpp b/src/USER-AWPMD/atom_vec_wavepacket.cpp index e616f9462d..db3dc2e54f 100644 --- a/src/USER-AWPMD/atom_vec_wavepacket.cpp +++ b/src/USER-AWPMD/atom_vec_wavepacket.cpp @@ -1025,7 +1025,8 @@ int AtomVecWavepacket::pack_data_hybrid(int i, double *buf) void AtomVecWavepacket::write_data(FILE *fp, int n, double **buf) { for (int i = 0; i < n; i++) - fprintf(fp,"%d %d %g %g %g %g %g %g %g %g %g %d %d %d\n", + fprintf(fp,"%d %d %-1.16e %d %-1.16e %d %-1.16e %-1.16e %-1.16e " + "%-1.16e %-1.16e %d %d %d\n", (int) buf[i][0],(int) buf[i][1], buf[i][2],(int) buf[i][3],buf[i][4], (int) buf[i][5],buf[i][6],buf[i][7], @@ -1039,7 +1040,7 @@ void AtomVecWavepacket::write_data(FILE *fp, int n, double **buf) int AtomVecWavepacket::write_data_hybrid(FILE *fp, double *buf) { - fprintf(fp," %g %d %g %d %g %g", + fprintf(fp," %-1.16e %d %-1.16e %d %-1.16e %-1.16e", buf[0],(int) buf[1],buf[2],(int) buf[3],buf[4],buf[5]); return 6; } @@ -1077,7 +1078,7 @@ int AtomVecWavepacket::pack_vel_hybrid(int i, double *buf) void AtomVecWavepacket::write_vel(FILE *fp, int n, double **buf) { for (int i = 0; i < n; i++) - fprintf(fp,"%d %g %g %g %g\n", + fprintf(fp,"%d %-1.16e %-1.16e %-1.16e %-1.16e\n", (int) buf[i][0],buf[i][1],buf[i][2],buf[i][3],buf[i][4]); } @@ -1087,7 +1088,7 @@ void AtomVecWavepacket::write_vel(FILE *fp, int n, double **buf) int AtomVecWavepacket::write_vel_hybrid(FILE *fp, double *buf) { - fprintf(fp," %g",buf[0]); + fprintf(fp," %-1.16e",buf[0]); return 1; } diff --git a/src/USER-EFF/atom_vec_electron.cpp b/src/USER-EFF/atom_vec_electron.cpp index f0b80a635c..eb6f8eadda 100644 --- a/src/USER-EFF/atom_vec_electron.cpp +++ b/src/USER-EFF/atom_vec_electron.cpp @@ -870,7 +870,7 @@ int AtomVecElectron::pack_data_hybrid(int i, double *buf) void AtomVecElectron::write_data(FILE *fp, int n, double **buf) { for (int i = 0; i < n; i++) - fprintf(fp,"%d %d %g %d %g %g %g %g %d %d %d\n", + fprintf(fp,"%d %d %-1.16e %d %-1.16e %-1.16e %-1.16e %-1.16e %d %d %d\n", (int) buf[i][0],(int) buf[i][1],buf[i][2], (int) buf[i][3],buf[i][4], buf[i][5],buf[i][6],buf[i][7], @@ -883,7 +883,7 @@ void AtomVecElectron::write_data(FILE *fp, int n, double **buf) int AtomVecElectron::write_data_hybrid(FILE *fp, double *buf) { - fprintf(fp," %g %d %g",buf[0],(int) buf[1],buf[2]); + fprintf(fp," %-1.16e %d %-1.16e",buf[0],(int) buf[1],buf[2]); return 3; } @@ -920,7 +920,7 @@ int AtomVecElectron::pack_vel_hybrid(int i, double *buf) void AtomVecElectron::write_vel(FILE *fp, int n, double **buf) { for (int i = 0; i < n; i++) - fprintf(fp,"%d %g %g %g %g\n", + fprintf(fp,"%d %-1.16e %-1.16e %-1.16e %-1.16e\n", (int) buf[i][0],buf[i][1],buf[i][2],buf[i][3],buf[i][4]); } @@ -930,7 +930,7 @@ void AtomVecElectron::write_vel(FILE *fp, int n, double **buf) int AtomVecElectron::write_vel_hybrid(FILE *fp, double *buf) { - fprintf(fp," %g",buf[0]); + fprintf(fp," %-1.16e",buf[0]); return 1; } diff --git a/src/USER-SPH/atom_vec_meso.cpp b/src/USER-SPH/atom_vec_meso.cpp index cd4582efc5..3b7fdd7330 100644 --- a/src/USER-SPH/atom_vec_meso.cpp +++ b/src/USER-SPH/atom_vec_meso.cpp @@ -873,7 +873,8 @@ int AtomVecMeso::pack_data_hybrid(int i, double *buf) void AtomVecMeso::write_data(FILE *fp, int n, double **buf) { for (int i = 0; i < n; i++) - fprintf(fp,"%d %d %g %g %g %g %g %g %d %d %d\n", + fprintf(fp,"%d %d %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e " + "%d %d %d\n", (int) buf[i][0],(int) buf[i][1], buf[i][2],buf[i][3],buf[i][4], buf[i][5],buf[i][6],buf[i][7], @@ -886,7 +887,7 @@ void AtomVecMeso::write_data(FILE *fp, int n, double **buf) int AtomVecMeso::write_data_hybrid(FILE *fp, double *buf) { - fprintf(fp," %g %g %g",buf[0],buf[1],buf[2]); + fprintf(fp," %-1.16e %-1.16e %-1.16e",buf[0],buf[1],buf[2]); return 3; } diff --git a/src/atom_vec.cpp b/src/atom_vec.cpp index 692b9141c1..9f9326f457 100644 --- a/src/atom_vec.cpp +++ b/src/atom_vec.cpp @@ -91,7 +91,7 @@ void AtomVec::pack_vel(double **buf) void AtomVec::write_vel(FILE *fp, int n, double **buf) { for (int i = 0; i < n; i++) - fprintf(fp,"%d %g %g %g\n", + fprintf(fp,"%d %-1.16e %-1.16e %-1.16e\n", (int) buf[i][0],buf[i][1],buf[i][2],buf[i][3]); } diff --git a/src/atom_vec_atomic.cpp b/src/atom_vec_atomic.cpp index 1121d636cc..8c70f3bb53 100644 --- a/src/atom_vec_atomic.cpp +++ b/src/atom_vec_atomic.cpp @@ -641,7 +641,7 @@ void AtomVecAtomic::pack_data(double **buf) void AtomVecAtomic::write_data(FILE *fp, int n, double **buf) { for (int i = 0; i < n; i++) - fprintf(fp,"%d %d %g %g %g %d %d %d\n", + fprintf(fp,"%d %d %-1.16e %-1.16e %-1.16e %d %d %d\n", (int) buf[i][0],(int) buf[i][1],buf[i][2],buf[i][3],buf[i][4], (int) buf[i][5],(int) buf[i][6],(int) buf[i][7]); } diff --git a/src/atom_vec_charge.cpp b/src/atom_vec_charge.cpp index 2f263f73d8..59a05b9687 100644 --- a/src/atom_vec_charge.cpp +++ b/src/atom_vec_charge.cpp @@ -717,7 +717,7 @@ int AtomVecCharge::pack_data_hybrid(int i, double *buf) void AtomVecCharge::write_data(FILE *fp, int n, double **buf) { for (int i = 0; i < n; i++) - fprintf(fp,"%d %d %g %g %g %g %d %d %d\n", + fprintf(fp,"%d %d %-1.16e %-1.16e %-1.16e %-1.16e %d %d %d\n", (int) buf[i][0],(int) buf[i][1],buf[i][2], buf[i][3],buf[i][4],buf[i][5], (int) buf[i][6],(int) buf[i][7],(int) buf[i][8]); @@ -729,7 +729,7 @@ void AtomVecCharge::write_data(FILE *fp, int n, double **buf) int AtomVecCharge::write_data_hybrid(FILE *fp, double *buf) { - fprintf(fp," %g",buf[0]); + fprintf(fp," %-1.16e",buf[0]); return 1; } diff --git a/src/atom_vec_ellipsoid.cpp b/src/atom_vec_ellipsoid.cpp index 81ed9f5b20..37d6b306d6 100755 --- a/src/atom_vec_ellipsoid.cpp +++ b/src/atom_vec_ellipsoid.cpp @@ -1285,7 +1285,7 @@ int AtomVecEllipsoid::pack_data_hybrid(int i, double *buf) void AtomVecEllipsoid::write_data(FILE *fp, int n, double **buf) { for (int i = 0; i < n; i++) - fprintf(fp,"%d %d %d %g %g %g %g %d %d %d\n", + fprintf(fp,"%d %d %d %-1.16e %-1.16e %-1.16e %-1.16e %d %d %d\n", (int) buf[i][0],(int) buf[i][1],(int) buf[i][2], buf[i][3],buf[i][4],buf[i][5],buf[i][6], (int) buf[i][7],(int) buf[i][8],(int) buf[i][9]); @@ -1297,7 +1297,7 @@ void AtomVecEllipsoid::write_data(FILE *fp, int n, double **buf) int AtomVecEllipsoid::write_data_hybrid(FILE *fp, double *buf) { - fprintf(fp," %d %g",(int) buf[0],buf[1]); + fprintf(fp," %d %-1.16e",(int) buf[0],buf[1]); return 2; } @@ -1338,7 +1338,7 @@ int AtomVecEllipsoid::pack_vel_hybrid(int i, double *buf) void AtomVecEllipsoid::write_vel(FILE *fp, int n, double **buf) { for (int i = 0; i < n; i++) - fprintf(fp,"%d %g %g %g %g %g %g\n", + fprintf(fp,"%d %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e\n", (int) buf[i][0],buf[i][1],buf[i][2],buf[i][3], buf[i][4],buf[i][5],buf[i][6]); } @@ -1349,7 +1349,7 @@ void AtomVecEllipsoid::write_vel(FILE *fp, int n, double **buf) int AtomVecEllipsoid::write_vel_hybrid(FILE *fp, double *buf) { - fprintf(fp," %g %g %g",buf[0],buf[1],buf[2]); + fprintf(fp," %-1.16e %-1.16e %-1.16e",buf[0],buf[1],buf[2]); return 3; } @@ -1371,7 +1371,8 @@ bigint AtomVecEllipsoid::memory_usage() if (atom->memcheck("rmass")) bytes += memory->usage(rmass,nmax); if (atom->memcheck("angmom")) bytes += memory->usage(angmom,nmax,3); - if (atom->memcheck("torque")) bytes += memory->usage(torque,nmax*comm->nthreads,3); + if (atom->memcheck("torque")) + bytes += memory->usage(torque,nmax*comm->nthreads,3); if (atom->memcheck("ellipsoid")) bytes += memory->usage(ellipsoid,nmax); bytes += nmax_bonus*sizeof(Bonus); diff --git a/src/atom_vec_hybrid.cpp b/src/atom_vec_hybrid.cpp index 9635b849d4..3172783e31 100644 --- a/src/atom_vec_hybrid.cpp +++ b/src/atom_vec_hybrid.cpp @@ -936,7 +936,7 @@ void AtomVecHybrid::write_data(FILE *fp, int n, double **buf) int k,m; for (int i = 0; i < n; i++) { - fprintf(fp,"%d %d %g %g %g", + fprintf(fp,"%d %d %-1.16e %-1.16e %-1.16e", (int) buf[i][0],(int) buf[i][1], buf[i][2],buf[i][3],buf[i][4]); diff --git a/src/atom_vec_line.cpp b/src/atom_vec_line.cpp index bc2d567fba..cb857b9966 100644 --- a/src/atom_vec_line.cpp +++ b/src/atom_vec_line.cpp @@ -1150,7 +1150,7 @@ int AtomVecLine::pack_data_hybrid(int i, double *buf) void AtomVecLine::write_data(FILE *fp, int n, double **buf) { for (int i = 0; i < n; i++) - fprintf(fp,"%d %d %d %d %g %g %g %g %d %d %d\n", + fprintf(fp,"%d %d %d %d %-1.16e %-1.16e %-1.16e %-1.16e %d %d %d\n", (int) buf[i][0],(int) buf[i][1],(int) buf[i][2],(int) buf[i][3], buf[i][4],buf[i][5],buf[i][6],buf[i][7], (int) buf[i][8],(int) buf[i][9],(int) buf[i][10]); @@ -1162,7 +1162,7 @@ void AtomVecLine::write_data(FILE *fp, int n, double **buf) int AtomVecLine::write_data_hybrid(FILE *fp, double *buf) { - fprintf(fp," %d %d %g",(int) buf[0],(int) buf[1],buf[2]); + fprintf(fp," %d %d %-1.16e",(int) buf[0],(int) buf[1],buf[2]); return 3; } @@ -1203,7 +1203,7 @@ int AtomVecLine::pack_vel_hybrid(int i, double *buf) void AtomVecLine::write_vel(FILE *fp, int n, double **buf) { for (int i = 0; i < n; i++) - fprintf(fp,"%d %g %g %g %g %g %g\n", + fprintf(fp,"%d %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e\n", (int) buf[i][0],buf[i][1],buf[i][2],buf[i][3], buf[i][4],buf[i][5],buf[i][6]); } @@ -1214,7 +1214,7 @@ void AtomVecLine::write_vel(FILE *fp, int n, double **buf) int AtomVecLine::write_vel_hybrid(FILE *fp, double *buf) { - fprintf(fp," %g %g %g",buf[0],buf[1],buf[2]); + fprintf(fp," %-1.16e %-1.16e %-1.16e",buf[0],buf[1],buf[2]); return 3; } diff --git a/src/atom_vec_sphere.cpp b/src/atom_vec_sphere.cpp index b72bd593dd..7c6691ebf6 100644 --- a/src/atom_vec_sphere.cpp +++ b/src/atom_vec_sphere.cpp @@ -1076,7 +1076,7 @@ int AtomVecSphere::pack_data_hybrid(int i, double *buf) void AtomVecSphere::write_data(FILE *fp, int n, double **buf) { for (int i = 0; i < n; i++) - fprintf(fp,"%d %d %g %g %g %g %g %d %d %d\n", + fprintf(fp,"%d %d %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %d %d %d\n", (int) buf[i][0],(int) buf[i][1], buf[i][2],buf[i][3], buf[i][4],buf[i][5],buf[i][6], @@ -1089,7 +1089,7 @@ void AtomVecSphere::write_data(FILE *fp, int n, double **buf) int AtomVecSphere::write_data_hybrid(FILE *fp, double *buf) { - fprintf(fp," %g %g",buf[0],buf[1]); + fprintf(fp," %-1.16e %-1.16e",buf[0],buf[1]); return 2; } @@ -1130,7 +1130,7 @@ int AtomVecSphere::pack_vel_hybrid(int i, double *buf) void AtomVecSphere::write_vel(FILE *fp, int n, double **buf) { for (int i = 0; i < n; i++) - fprintf(fp,"%d %g %g %g %g %g %g\n", + fprintf(fp,"%d %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e\n", (int) buf[i][0],buf[i][1],buf[i][2],buf[i][3], buf[i][4],buf[i][5],buf[i][6]); } @@ -1141,7 +1141,7 @@ void AtomVecSphere::write_vel(FILE *fp, int n, double **buf) int AtomVecSphere::write_vel_hybrid(FILE *fp, double *buf) { - fprintf(fp," %g %g %g",buf[0],buf[1],buf[2]); + fprintf(fp," %-1.16e %-1.16e %-1.16e",buf[0],buf[1],buf[2]); return 3; } diff --git a/src/atom_vec_tri.cpp b/src/atom_vec_tri.cpp index c3206a852b..50de1c28cd 100644 --- a/src/atom_vec_tri.cpp +++ b/src/atom_vec_tri.cpp @@ -1598,7 +1598,7 @@ int AtomVecTri::pack_data_hybrid(int i, double *buf) void AtomVecTri::write_data(FILE *fp, int n, double **buf) { for (int i = 0; i < n; i++) - fprintf(fp,"%d %d %d %d %g %g %g %g %d %d %d\n", + fprintf(fp,"%d %d %d %d %-1.16e %-1.16e %-1.16e %-1.16e %d %d %d\n", (int) buf[i][0],(int) buf[i][1],(int) buf[i][2],(int) buf[i][3], buf[i][4],buf[i][5],buf[i][6],buf[i][7], (int) buf[i][8],(int) buf[i][9],(int) buf[i][10]); @@ -1610,7 +1610,7 @@ void AtomVecTri::write_data(FILE *fp, int n, double **buf) int AtomVecTri::write_data_hybrid(FILE *fp, double *buf) { - fprintf(fp," %d %d %g",(int) buf[0],(int) buf[1],buf[2]); + fprintf(fp," %d %d %-1.16e",(int) buf[0],(int) buf[1],buf[2]); return 3; } @@ -1651,7 +1651,7 @@ int AtomVecTri::pack_vel_hybrid(int i, double *buf) void AtomVecTri::write_vel(FILE *fp, int n, double **buf) { for (int i = 0; i < n; i++) - fprintf(fp,"%d %g %g %g %g %g %g\n", + fprintf(fp,"%d %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e\n", (int) buf[i][0],buf[i][1],buf[i][2],buf[i][3], buf[i][4],buf[i][5],buf[i][6]); } @@ -1662,7 +1662,7 @@ void AtomVecTri::write_vel(FILE *fp, int n, double **buf) int AtomVecTri::write_vel_hybrid(FILE *fp, double *buf) { - fprintf(fp," %g %g %g",buf[0],buf[1],buf[2]); + fprintf(fp," %-1.16e %-1.16e %-1.16e",buf[0],buf[1],buf[2]); return 3; } diff --git a/src/write_data.cpp b/src/write_data.cpp index 0f3de354ed..c92d8fb8de 100644 --- a/src/write_data.cpp +++ b/src/write_data.cpp @@ -213,12 +213,13 @@ void WriteData::header() fprintf(fp,"\n"); - fprintf(fp,"%g %g xlo xhi\n",domain->boxlo[0],domain->boxhi[0]); - fprintf(fp,"%g %g ylo yhi\n",domain->boxlo[1],domain->boxhi[1]); - fprintf(fp,"%g %g zlo zhi\n",domain->boxlo[2],domain->boxhi[2]); + fprintf(fp,"%-1.16e %-1.16e xlo xhi\n",domain->boxlo[0],domain->boxhi[0]); + fprintf(fp,"%-1.16e %-1.16e ylo yhi\n",domain->boxlo[1],domain->boxhi[1]); + fprintf(fp,"%-1.16e %-1.16e zlo zhi\n",domain->boxlo[2],domain->boxhi[2]); if (domain->triclinic) - fprintf(fp,"%g %g %g xy xz yz\n",domain->xy,domain->xz,domain->yz); + fprintf(fp,"%-1.16e %-1.16e %-1.16e xy xz yz\n", + domain->xy,domain->xz,domain->yz); } /* ----------------------------------------------------------------------