Task 38662927

Name test_985-GPUGRID_TEST_ATM_40STEP_20261023-7-40-RND4642_0
Workunit 31606159
Created 24 Oct 2026, 21:08:09 UTC
Sent 24 Oct 2026, 21:08:14 UTC
Report deadline 29 Oct 2026, 21:08:14 UTC
Received 25 Oct 2026, 8:42:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 640448
Run time 29 min 47 sec
CPU time 29 min 8 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 764.68 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>
06:32:01 (7984): wrapper (7.9.26016): starting
06:32:01 (7984): 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
06:32:02 (7984): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:32:02 (7984): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835330} normal block at 0x00000219BE02EE10, 8 bytes long.
 Data: <        > 00 00 FC BD 19 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x00000219BFE04270, 1080 bytes long.
 Data: < W      T       > CC 57 00 00 CD CD CD CD 54 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000219BE030CF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
06:39:36 (15660): wrapper (7.9.26016): starting
06:39:36 (15660): 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) : {1677} normal block at 0x00000245DCB95D60, 8 bytes long.
 Data: <    E   > 00 00 B6 DC 45 02 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x00000245DCB94DA0, 1080 bytes long.
 Data: < _      H       > F4 5F 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
07:23:43 (3588): wrapper (7.9.26016): starting
07:23:43 (3588): 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 0x000001F858AB4B90, 8 bytes long.
 Data: <   X    > 00 00 F9 58 F8 01 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000001F858AB3FE0, 1080 bytes long.
 Data: < H      ,       > 1C 48 00 00 CD CD CD CD 2C 01 00 00 00 00 00 00 
Object dump complete.
08:09:09 (11928): wrapper (7.9.26016): starting
08:09:09 (11928): 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 0x000001FB9B027790, 8 bytes long.
 Data: <  S     > 00 00 53 9B FB 01 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000001FB9B0262D0, 1080 bytes long.
 Data: < 1      L       > 84 31 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00 
Object dump complete.
09:32:43 (3452): wrapper (7.9.26016): starting
09:32:43 (3452): 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
09:41:38 (3452): C:/Windows/system32/cmd.exe exited; CPU time 515.343750
09:41:38 (3452): 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: 7797066 bytes.
Dumping objects ->
{1765} normal block at 0x0000013BD12C6750, 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 0x0000013BD12AE650, 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 0x0000013BD12AE5E0, 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 0x0000013BD12AC7D0, 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 0x0000013BD12ADD20, 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 0x0000013BD12AF400, 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 0x0000013BD12C4FF0, 8 bytes long.
 Data: <    ;   > 00 00 95 D1 3B 01 00 00 
{304} normal block at 0x0000013BD12C4DC0, 8 bytes long.
 Data: < ?, ;   > E0 3F 2C D1 3B 01 00 00 
{295} normal block at 0x0000013BD12B5530, 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 0x0000013BD12C5130, 16 bytes long.
 Data: <(Y, ;           > 28 59 2C D1 3B 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000013BD12C4A00, 16 bytes long.
 Data: < Y, ;           > 00 59 2C D1 3B 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000013BD12BF180, 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 0x0000013BD12C51D0, 16 bytes long.
 Data: < X, ;           > D8 58 2C D1 3B 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000013BD12C4730, 16 bytes long.
 Data: < X, ;           > B0 58 2C D1 3B 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000013BD12C5180, 16 bytes long.
 Data: < X, ;           > 88 58 2C D1 3B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000013BD12C4FA0, 16 bytes long.
 Data: <`X, ;           > 60 58 2C D1 3B 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000013BD12ADD90, 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 0x0000013BD12C4D70, 16 bytes long.
 Data: <x * ;           > 78 FF 2A D1 3B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000013BD12BF7E0, 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 0x0000013BD12C4D20, 16 bytes long.
 Data: <P * ;           > 50 FF 2A D1 3B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000013BD12C4960, 16 bytes long.
 Data: <( * ;           > 28 FF 2A D1 3B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000013BD12C54F0, 16 bytes long.
 Data: <  * ;           > 00 FF 2A D1 3B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000013BD12C50E0, 16 bytes long.
 Data: <  * ;           > D8 FE 2A D1 3B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000013BD12C4A50, 16 bytes long.
 Data: <  * ;           > B0 FE 2A D1 3B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000013BD12C4F50, 16 bytes long.
 Data: <  * ;           > 88 FE 2A D1 3B 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000013BD12BF300, 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 0x0000013BD12C49B0, 16 bytes long.
 Data: <` * ;           > 60 FE 2A D1 3B 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000013BD12AFE60, 320 bytes long.
 Data: < I, ;     + ;   > B0 49 2C D1 3B 01 00 00 00 F3 2B D1 3B 01 00 00 
{274} normal block at 0x0000013BD12C4690, 16 bytes long.
 Data: <@X, ;           > 40 58 2C D1 3B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000013BD12C4B90, 16 bytes long.
 Data: < X, ;           > 18 58 2C D1 3B 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000013BD12BFCC0, 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 0x0000013BD12C4870, 16 bytes long.
 Data: < W, ;           > F0 57 2C D1 3B 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000013BD12BFAE0, 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 0x0000013BD12C5090, 16 bytes long.
 Data: <8W, ;           > 38 57 2C D1 3B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000013BD12C4640, 16 bytes long.
 Data: < W, ;           > 10 57 2C D1 3B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000013BD12C4F00, 16 bytes long.
 Data: < V, ;           > E8 56 2C D1 3B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000013BD12C5590, 16 bytes long.
 Data: < V, ;           > C0 56 2C D1 3B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000013BD12C4910, 16 bytes long.
 Data: < V, ;           > 98 56 2C D1 3B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000013BD12C5540, 16 bytes long.
 Data: <pV, ;           > 70 56 2C D1 3B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000013BD12C4EB0, 16 bytes long.
 Data: <` * ;           > 60 C7 2A D1 3B 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000013BD12AC760, 40 bytes long.
 Data: < N, ;     * ;   > B0 4E 2C D1 3B 01 00 00 00 F4 2A D1 3B 01 00 00 
{260} normal block at 0x0000013BD12C47D0, 16 bytes long.
 Data: <PV, ;           > 50 56 2C D1 3B 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000013BD12C4E10, 16 bytes long.
 Data: <(V, ;           > 28 56 2C D1 3B 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000013BD12BFA80, 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 0x0000013BD12C5270, 16 bytes long.
 Data: < V, ;           > 00 56 2C D1 3B 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000013BD12C5600, 992 bytes long.
 Data: <pR, ;     + ;   > 70 52 2C D1 3B 01 00 00 80 FA 2B D1 3B 01 00 00 
{92} normal block at 0x0000013BD12BF2A0, 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 0x0000013BD12BEBE0, 16 bytes long.
 Data: <0 * ;           > 30 BE 2A D1 3B 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000013BD12ABE30, 40 bytes long.
 Data: <  + ;     + ;   > E0 EB 2B D1 3B 01 00 00 A0 F2 2B D1 3B 01 00 00 
{69} normal block at 0x0000013BD12BED70, 16 bytes long.
 Data: <  8             > 80 EA 38 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000013BD12BE4B0, 16 bytes long.
 Data: <@ 8             > 40 E9 38 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000013BD12BE730, 16 bytes long.
 Data: < W5             > F8 57 35 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000013BD12BEA50, 16 bytes long.
 Data: < W5             > D8 57 35 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000013BD12BEA00, 16 bytes long.
 Data: <P 5             > 50 04 35 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000013BD12BEB90, 16 bytes long.
 Data: <0 5             > 30 04 35 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000013BD12BE870, 16 bytes long.
 Data: <  5             > E0 02 35 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000013BD12BED20, 16 bytes long.
 Data: <  5             > 10 04 35 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000013BD12BE9B0, 16 bytes long.
 Data: <p 5             > 70 04 35 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000013BD12BEDC0, 16 bytes long.
 Data: <  3             > 18 C0 33 04 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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