Task 38662626

Name	test_608-GPUGRID_TEST_ATM_40STEP_20261023-8-40-RND4661_0
Workunit	31605875
Created	24 Oct 2026, 19:57:02 UTC
Sent	24 Oct 2026, 19:57:16 UTC
Report deadline	29 Oct 2026, 19:57:16 UTC
Received	25 Oct 2026, 6:57:27 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	639329
Run time	45 min 55 sec
CPU time	45 min 46 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	4,534.80 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	710.28 MB
Peak swap size	9.73 GB
Peak disk usage	3.03 GB
Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
22:59:24 (18492): wrapper (7.9.26016): starting
22:59:24 (18492): 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
22:59:25 (18492): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:59:25 (18492): 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 'G:\Programme\BOINC\Data\slots\25\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 'G:\Programme\BOINC\Data\slots\25\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) : {3835529} normal block at 0x0000021894BAF060, 8 bytes long.
 Data: <        > 00 00 F7 94 18 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x00000218968C4A90, 1080 bytes long.
 Data: <        x       > C0 0E 00 00 CD CD CD CD 78 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000021894BB0770, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
07:28:37 (24868): wrapper (7.9.26016): starting
07:28:37 (24868): 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 "G:\Programme\BOINC\Data\slots\25\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
07:57:04 (24868): C:/Windows/system32/cmd.exe exited; CPU time 1533.375000
07:57:04 (24868): called boinc_finish(0)
0 bytes in 0 Free Blocks.
476 bytes in 8 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: 38526116 bytes.
Dumping objects ->
{1964} normal block at 0x0000020506E357F0, 64 bytes long.
 Data: <PATH=G:\Programm> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D 
{1953} normal block at 0x0000020506E34E00, 48 bytes long.
 Data: <HOME=G:\Programm> 48 4F 4D 45 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D 
{1942} normal block at 0x0000020506E34D90, 48 bytes long.
 Data: <TMP=G:\Programme> 54 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D 65 
{1931} normal block at 0x0000020506E352D0, 48 bytes long.
 Data: <TEMP=G:\Programm> 54 45 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D 
{1920} normal block at 0x0000020506E35340, 48 bytes long.
 Data: <TMPDIR=G:\Progra> 54 4D 50 44 49 52 3D 47 3A 5C 50 72 6F 67 72 61 
{1889} normal block at 0x0000020506E35770, 64 bytes long.
 Data: <PATH=G:\Programm> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D 
{1878} normal block at 0x0000020506E1C190, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {1875} normal block at 0x0000020506E35E20, 8 bytes long.
 Data: <        > 00 00 DC 06 05 02 00 00 
{1066} normal block at 0x0000020506E35560, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{305} normal block at 0x0000020506E35FB0, 8 bytes long.
 Data: < l      > B0 6C E3 06 05 02 00 00 
{296} normal block at 0x0000020506E26200, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000020506E360F0, 16 bytes long.
 Data: < k              > B8 6B E3 06 05 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020506E35A10, 16 bytes long.
 Data: < k              > 90 6B E3 06 05 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020506E30450, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000020506E35920, 16 bytes long.
 Data: <hk              > 68 6B E3 06 05 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020506E35C40, 16 bytes long.
 Data: <@k              > 40 6B E3 06 05 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020506E35D80, 16 bytes long.
 Data: < k              > 18 6B E3 06 05 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020506E35EC0, 16 bytes long.
 Data: < j              > F0 6A E3 06 05 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020506E35180, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000020506E35CE0, 16 bytes long.
 Data: <hJ              > 68 4A E3 06 05 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020506E2FCD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000020506E36500, 16 bytes long.
 Data: <@J              > 40 4A E3 06 05 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020506E358D0, 16 bytes long.
 Data: < J              > 18 4A E3 06 05 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020506E35DD0, 16 bytes long.
 Data: < I              > F0 49 E3 06 05 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020506E35C90, 16 bytes long.
 Data: < I              > C8 49 E3 06 05 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020506E35F60, 16 bytes long.
 Data: < I              > A0 49 E3 06 05 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020506E362D0, 16 bytes long.
 Data: <xI              > 78 49 E3 06 05 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020506E303F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000020506E36690, 16 bytes long.
 Data: <PI              > 50 49 E3 06 05 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020506E34950, 320 bytes long.
 Data: < f              > 90 66 E3 06 05 02 00 00 F0 03 E3 06 05 02 00 00 
{275} normal block at 0x0000020506E365F0, 16 bytes long.
 Data: < j              > D0 6A E3 06 05 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020506E361E0, 16 bytes long.
 Data: < j              > A8 6A E3 06 05 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020506E2F850, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000020506E359C0, 16 bytes long.
 Data: < j              > 80 6A E3 06 05 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020506E2FA30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000020506E36050, 16 bytes long.
 Data: < i              > C8 69 E3 06 05 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020506E36820, 16 bytes long.
 Data: < i              > A0 69 E3 06 05 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020506E35BA0, 16 bytes long.
 Data: <xi              > 78 69 E3 06 05 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020506E366E0, 16 bytes long.
 Data: <Pi              > 50 69 E3 06 05 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020506E35B50, 16 bytes long.
 Data: <(i              > 28 69 E3 06 05 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020506E35F10, 16 bytes long.
 Data: < i              > 00 69 E3 06 05 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020506E36000, 16 bytes long.
 Data: <0P              > 30 50 E3 06 05 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020506E35030, 40 bytes long.
 Data: < `      pW      > 00 60 E3 06 05 02 00 00 70 57 E3 06 05 02 00 00 
{261} normal block at 0x0000020506E36780, 16 bytes long.
 Data: < h              > E0 68 E3 06 05 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020506E367D0, 16 bytes long.
 Data: < h              > B8 68 E3 06 05 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020506E2FF10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000020506E35970, 16 bytes long.
 Data: < h              > 90 68 E3 06 05 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020506E36890, 992 bytes long.
 Data: <pY              > 70 59 E3 06 05 02 00 00 10 FF E2 06 05 02 00 00 
{93} normal block at 0x0000020506E2FD30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000020506E2F330, 16 bytes long.
 Data: <                > 20 C1 E1 06 05 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000020506E1C120, 40 bytes long.
 Data: <0       0       > 30 F3 E2 06 05 02 00 00 30 FD E2 06 05 02 00 00 
{70} normal block at 0x0000020506E2F290, 16 bytes long.
 Data: <                > 80 EA 1E D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020506E2E7A0, 16 bytes long.
 Data: <@               > 40 E9 1E D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020506E2F010, 16 bytes long.
 Data: < W              > F8 57 1B D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020506E2F240, 16 bytes long.
 Data: < W              > D8 57 1B D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020506E2E980, 16 bytes long.
 Data: <P               > 50 04 1B D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020506E2F420, 16 bytes long.
 Data: <0               > 30 04 1B D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020506E2E700, 16 bytes long.
 Data: <                > E0 02 1B D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020506E2EA20, 16 bytes long.
 Data: <                > 10 04 1B D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020506E2ED90, 16 bytes long.
 Data: <p               > 70 04 1B D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020506E2F1F0, 16 bytes long.
 Data: <                > 18 C0 19 D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>