Task 38660642

Name test_1104-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND1447_0
Workunit 31604129
Created 24 Oct 2026, 14:30:12 UTC
Sent 24 Oct 2026, 14:36:43 UTC
Report deadline 29 Oct 2026, 14:36:43 UTC
Received 25 Oct 2026, 5:31:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 640448
Run time 22 min
CPU time 20 min 35 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 22,590.50 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 761.75 MB
Peak swap size 12.95 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
17:15:40 (27792): wrapper (7.9.26016): starting
17:15:40 (27792): 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
17:15:41 (27792): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:15:41 (27792): 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\0\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\0\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) : {3835334} normal block at 0x000001DBA25AE940, 8 bytes long.
 Data: <        > 00 00 B2 A2 DB 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000001DBA4333B90, 1080 bytes long.
 Data: < ;      @       > 98 3B 00 00 CD CD CD CD 40 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001DBA25B14A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
17:49:32 (6288): wrapper (7.9.26016): starting
17:49:32 (6288): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1679} normal block at 0x000001FFE8544C90, 8 bytes long.
 Data: <        > 00 00 07 EA FF 01 00 00 
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000001FFE8546060, 1080 bytes long.
 Data: <Hn      H       > 48 6E 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
22:54:44 (11440): wrapper (7.9.26016): starting
22:54:44 (11440): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1677} normal block at 0x0000025D74004B90, 8 bytes long.
 Data: <  Ot]   > 00 00 4F 74 5D 02 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000025D74003FE0, 1080 bytes long.
 Data: < O      L       > 20 4F 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00 
Object dump complete.
06:26:02 (2548): wrapper (7.9.26016): starting
06:26:02 (2548): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
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
06:30:20 (2548): C:/Windows/system32/cmd.exe exited; CPU time 241.015625
06:30:20 (2548): 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: 3928542 bytes.
Dumping objects ->
{1765} normal block at 0x000001A226A368A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1754} normal block at 0x000001A226A1EFA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1743} normal block at 0x000001A226A1EF30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1732} normal block at 0x000001A226A1C7D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1721} normal block at 0x000001A226A1D8F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1690} normal block at 0x000001A226A2DE80, 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) : {1677} normal block at 0x000001A226A35090, 8 bytes long.
 Data: <   &    > 00 00 F6 26 A2 01 00 00 
{304} normal block at 0x000001A226A34730, 8 bytes long.
 Data: < ? &    > E0 3F A3 26 A2 01 00 00 
{295} normal block at 0x000001A226A256E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001A226A35400, 16 bytes long.
 Data: <(Y &            > 28 59 A3 26 A2 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A226A34C80, 16 bytes long.
 Data: < Y &            > 00 59 A3 26 A2 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A226A2F2A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001A226A348C0, 16 bytes long.
 Data: < X &            > D8 58 A3 26 A2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A226A34FF0, 16 bytes long.
 Data: < X &            > B0 58 A3 26 A2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A226A34FA0, 16 bytes long.
 Data: < X &            > 88 58 A3 26 A2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A226A34960, 16 bytes long.
 Data: <`X &            > 60 58 A3 26 A2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A226A1D960, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001A226A34690, 16 bytes long.
 Data: <   &            > B8 F3 A1 26 A2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A226A2FDE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001A226A34BE0, 16 bytes long.
 Data: <   &            > 90 F3 A1 26 A2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A226A34AA0, 16 bytes long.
 Data: <h  &            > 68 F3 A1 26 A2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A226A35310, 16 bytes long.
 Data: <@  &            > 40 F3 A1 26 A2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A226A35270, 16 bytes long.
 Data: <   &            > 18 F3 A1 26 A2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A226A349B0, 16 bytes long.
 Data: <   &            > F0 F2 A1 26 A2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A226A34EB0, 16 bytes long.
 Data: <   &            > C8 F2 A1 26 A2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A226A2F780, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001A226A347D0, 16 bytes long.
 Data: <   &            > A0 F2 A1 26 A2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A226A1F2A0, 320 bytes long.
 Data: < G &       &    > D0 47 A3 26 A2 01 00 00 80 F7 A2 26 A2 01 00 00 
{274} normal block at 0x000001A226A353B0, 16 bytes long.
 Data: <@X &            > 40 58 A3 26 A2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A226A34C30, 16 bytes long.
 Data: < X &            > 18 58 A3 26 A2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A226A2F240, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001A226A34870, 16 bytes long.
 Data: < W &            > F0 57 A3 26 A2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A226A2FAE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001A226A34F50, 16 bytes long.
 Data: <8W &            > 38 57 A3 26 A2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A226A34910, 16 bytes long.
 Data: < W &            > 10 57 A3 26 A2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A226A34640, 16 bytes long.
 Data: < V &            > E8 56 A3 26 A2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A226A35180, 16 bytes long.
 Data: < V &            > C0 56 A3 26 A2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A226A34B90, 16 bytes long.
 Data: < V &            > 98 56 A3 26 A2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A226A34E60, 16 bytes long.
 Data: <pV &            > 70 56 A3 26 A2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A226A35220, 16 bytes long.
 Data: <`  &            > 60 C7 A1 26 A2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A226A1C760, 40 bytes long.
 Data: < R &       &    > 20 52 A3 26 A2 01 00 00 80 DE A2 26 A2 01 00 00 
{260} normal block at 0x000001A226A34A00, 16 bytes long.
 Data: <PV &            > 50 56 A3 26 A2 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A226A35590, 16 bytes long.
 Data: <(V &            > 28 56 A3 26 A2 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A226A2FF60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001A226A34D20, 16 bytes long.
 Data: < V &            > 00 56 A3 26 A2 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001A226A35600, 992 bytes long.
 Data: < M &    `  &    > 20 4D A3 26 A2 01 00 00 60 FF A2 26 A2 01 00 00 
{92} normal block at 0x000001A226A2F0C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001A226A2EA50, 16 bytes long.
 Data: <   &            > 20 D3 A1 26 A2 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001A226A1D320, 40 bytes long.
 Data: <P  &       &    > 50 EA A2 26 A2 01 00 00 C0 F0 A2 26 A2 01 00 00 
{69} normal block at 0x000001A226A2EF50, 16 bytes long.
 Data: <                > 80 EA B1 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A226A2EF00, 16 bytes long.
 Data: <@               > 40 E9 B1 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A226A2ED20, 16 bytes long.
 Data: < W              > F8 57 AE 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A226A2E190, 16 bytes long.
 Data: < W              > D8 57 AE 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A226A2EBE0, 16 bytes long.
 Data: <P               > 50 04 AE 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A226A2EA00, 16 bytes long.
 Data: <0               > 30 04 AE 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A226A2E9B0, 16 bytes long.
 Data: <                > E0 02 AE 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A226A2E910, 16 bytes long.
 Data: <                > 10 04 AE 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A226A2E0A0, 16 bytes long.
 Data: <p               > 70 04 AE 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A226A2E5F0, 16 bytes long.
 Data: <                > 18 C0 AC 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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