Task 38685225

Name test_757-GPUGRID_TEST_ATM_40STEP_20261023-27-40-RND7794_0
Workunit 31626702
Created 27 Oct 2026, 20:04:02 UTC
Sent 27 Oct 2026, 20:04:06 UTC
Report deadline 1 Nov 2026, 20:04:06 UTC
Received 27 Oct 2026, 23:15:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 623034
Run time 22 min 50 sec
CPU time 22 min 45 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 44,609.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 719.87 MB
Peak swap size 9.97 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
15:47:21 (7592): wrapper (7.9.26016): starting
15:47:21 (7592): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
15:47:22 (7592): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:47:22 (7592): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\24\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\24\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835117} normal block at 0x000001EA9C49E8A0, 8 bytes long.
 Data: <  B     > 00 00 42 9C EA 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833968} normal block at 0x000001EA9E20A3C0, 1080 bytes long.
 Data: < L      l       > AC 4C 00 00 CD CD CD CD 6C 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001EA9C4A0C30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
18:03:44 (28896): wrapper (7.9.26016): starting
18:03:44 (28896): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\24\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1458} normal block at 0x00000244A3A05F40, 8 bytes long.
 Data: <    D   > 00 00 9D A3 44 02 00 00 
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x00000244A3A06650, 1080 bytes long.
 Data: < >      <       > D0 3E 00 00 CD CD CD CD 3C 01 00 00 00 00 00 00 
Object dump complete.
18:09:23 (1760): wrapper (7.9.26016): starting
18:09:23 (1760): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\24\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1458} normal block at 0x0000021E1A2A5F50, 8 bytes long.
 Data: <        > 00 00 E7 1B 1E 02 00 00 
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x0000021E1A2A67A0, 1080 bytes long.
 Data: < d      D       > 0C 64 00 00 CD CD CD CD 44 01 00 00 00 00 00 00 
Object dump complete.
18:12:48 (15020): wrapper (7.9.26016): starting
18:12:48 (15020): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\24\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
18:14:57 (15020): C:/Windows/system32/cmd.exe exited; CPU time 93.906250
18:14:57 (15020): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 2705911 bytes.
Dumping objects ->
{1546} normal block at 0x000001B811434D90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1535} normal block at 0x000001B811434B60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1524} normal block at 0x000001B811434AF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1513} normal block at 0x000001B811434BD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1502} normal block at 0x000001B8114348C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1471} normal block at 0x000001B81141F470, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {1458} normal block at 0x000001B811435530, 8 bytes long.
 Data: <        > 00 00 85 11 B8 01 00 00 
{310} normal block at 0x000001B811435B70, 8 bytes long.
 Data: < gC     > D0 67 43 11 B8 01 00 00 
{301} normal block at 0x000001B8114261C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000001B811435C60, 16 bytes long.
 Data: < fC             > D8 66 43 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001B811435C10, 16 bytes long.
 Data: < fC             > B0 66 43 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001B811430150, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000001B811435490, 16 bytes long.
 Data: < fC             > 88 66 43 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B8114362A0, 16 bytes long.
 Data: <`fC             > 60 66 43 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B8114356C0, 16 bytes long.
 Data: <8fC             > 38 66 43 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B811435710, 16 bytes long.
 Data: < fC             > 10 66 43 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B811434D20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000001B8114355D0, 16 bytes long.
 Data: <h B             > 68 88 42 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B8114307B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000001B811435760, 16 bytes long.
 Data: <@ B             > 40 88 42 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B811435940, 16 bytes long.
 Data: <  B             > 18 88 42 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B811435CB0, 16 bytes long.
 Data: <  B             > F0 87 42 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B811436200, 16 bytes long.
 Data: <  B             > C8 87 42 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B811435620, 16 bytes long.
 Data: <  B             > A0 87 42 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B811436070, 16 bytes long.
 Data: <x B             > 78 87 42 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B81142FA30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000001B811436020, 16 bytes long.
 Data: <P B             > 50 87 42 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B811428750, 320 bytes long.
 Data: < `C     0 B     > 20 60 43 11 B8 01 00 00 30 FA 42 11 B8 01 00 00 
{280} normal block at 0x000001B8114361B0, 16 bytes long.
 Data: < eC             > F0 65 43 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B811435F80, 16 bytes long.
 Data: < eC             > C8 65 43 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B81142FF70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000001B811435B20, 16 bytes long.
 Data: < eC             > A0 65 43 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B81142FB50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000001B811436110, 16 bytes long.
 Data: < dC             > E8 64 43 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B811435440, 16 bytes long.
 Data: < dC             > C0 64 43 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B811435D50, 16 bytes long.
 Data: < dC             > 98 64 43 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B811435670, 16 bytes long.
 Data: <pdC             > 70 64 43 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B8114360C0, 16 bytes long.
 Data: <HdC             > 48 64 43 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B811435EE0, 16 bytes long.
 Data: < dC             > 20 64 43 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B811436250, 16 bytes long.
 Data: < GC             > E0 47 43 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B8114347E0, 40 bytes long.
 Data: <PbC     p A     > 50 62 43 11 B8 01 00 00 70 F4 41 11 B8 01 00 00 
{266} normal block at 0x000001B811435BC0, 16 bytes long.
 Data: < dC             > 00 64 43 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B811435FD0, 16 bytes long.
 Data: < cC             > D8 63 43 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B8114303F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000001B811435DA0, 16 bytes long.
 Data: < cC             > B0 63 43 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B8114363B0, 992 bytes long.
 Data: < ]C       C     > A0 5D 43 11 B8 01 00 00 F0 03 43 11 B8 01 00 00 
{98} normal block at 0x000001B811430390, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000001B81142EFD0, 16 bytes long.
 Data: <0 A             > 30 D4 41 11 B8 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001B81141D430, 40 bytes long.
 Data: <  B       C     > D0 EF 42 11 B8 01 00 00 90 03 43 11 B8 01 00 00 
{75} normal block at 0x000001B81142F5C0, 16 bytes long.
 Data: <  $#            > 80 EA 24 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001B81142E8A0, 16 bytes long.
 Data: <@ $#            > 40 E9 24 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001B81142F7A0, 16 bytes long.
 Data: < W!#            > F8 57 21 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001B81142F2A0, 16 bytes long.
 Data: < W!#            > D8 57 21 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001B81142F750, 16 bytes long.
 Data: <P !#            > 50 04 21 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B81142F2F0, 16 bytes long.
 Data: <0 !#            > 30 04 21 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B81142EDA0, 16 bytes long.
 Data: <  !#            > E0 02 21 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B81142F7F0, 16 bytes long.
 Data: <  !#            > 10 04 21 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B81142EF80, 16 bytes long.
 Data: <p !#            > 70 04 21 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B81142EEE0, 16 bytes long.
 Data: <   #            > 18 C0 1F 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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