1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
|
#!/bin/bash
. ../MasterTest.sh
CleanFiles gist.in gist.out gist-*.dx ww_Eij.dat Eww_ij.dat \
Gist1-*.dx Gist1-*.dat Gist2-*.dx Gist2-*.dat \
Gist3-*.dx Gist3-*.dat
INPUT="-i gist.in"
TESTNAME='GIST tests'
Requires netcdf notparallel
UNITNAME='Eww Test'
CheckFor notcuda
# doeij test with much smaller grid to save memory
if [ $? -eq 0 ]; then
# Default test tolerance
TEST_TOLERANCE='0.0001'
cat > gist.in <<EOF
parm ../tz2.ortho.parm7
trajin ../tz2.ortho.nc 1 10
autoimage origin
gist doorder doeij refdens 0.033422885325 gridcntr 1.44 0.67 0.29 \
griddim 10 12 10 gridspacn 2.0 prefix Gist1
go
EOF
RunCpptraj "GIST water-water interaction test"
DoTest Gist1-Eww_ij.dat.save Gist1-Eww_ij.dat
else
# GPU test tolerance
TEST_TOLERANCE='0.0002'
fi
# GIST test with finer grid for everything else
UNITNAME='GIST test, orthogonal cell'
cat > gist.in <<EOF
parm ../tz2.ortho.parm7
trajin ../tz2.ortho.nc 1 10
autoimage origin
gist doorder refdens 0.033422885325 gridcntr 1.5 1.0 0.0 \
griddim 34 44 36 gridspacn 0.50 prefix Gist2 info Info.dat
go
EOF
RunCpptraj "$UNITNAME"
DoTest Gist2-gH.dx.save Gist2-gH.dx
DoTest Gist2-gO.dx.save Gist2-gO.dx
DoTest Gist2-neighbor-norm.dx.save Gist2-neighbor-norm.dx
DoTest Gist2-order-norm.dx.save Gist2-order-norm.dx
# NOTE: gist.out allowed to fail on windows; differences due to slightly
# difference implementation of printf '%g' (manifests as round-off).
# THIS IS THE SAVED OUTPUT FROM THE ORIGINAL GIST COMMAND.
DoTest gist.out.save Gist2-output.dat -a $TEST_TOLERANCE
# GIST test, nonorthogonal cell
UNITNAME='GIST test, nonorthogonal cell'
cat > gist.in <<EOF
parm ../tz2.truncoct.parm7
trajin ../tz2.truncoct.nc 1 10
autoimage origin
gist doorder refdens 0.033422885325 \
gridcntr 0.81 -1.0 0.08 \
griddim 42 36 40 gridspacn 0.50 \
prefix Gist3 info Info.dat
EOF
RunCpptraj "$UNITNAME"
DoTest Gist3-gH.dx.save Gist3-gH.dx
DoTest Gist3-gO.dx.save Gist3-gO.dx
DoTest Gist3-neighbor-norm.dx.save Gist3-neighbor-norm.dx
DoTest Gist3-order-norm.dx.save Gist3-order-norm.dx
# NOTE: gist.out allowed to fail on windows; differences due to slightly
# difference implementation of printf '%g' (manifests as round-off).
# The CUDA code requires slightly bigger relative error:
### Maximum absolute error in matching lines = 1.10e-05 at line 5484 field 14
### Maximum relative error in matching lines = 1.08e-04 at line 5484 field 14
DoTest Gist3-output.dat.save Gist3-output.dat -a $TEST_TOLERANCE
EndTest
exit 0
|
