Task 38659137
| Name | test_680-GPUGRID_TEST_ATM_40STEP_20261023-5-40-RND3546_0 |
| Workunit | 31602690 |
| Created | 24 Oct 2026, 13:16:52 UTC |
| Sent | 24 Oct 2026, 13:21:46 UTC |
| Report deadline | 29 Oct 2026, 13:21:46 UTC |
| Received | 24 Oct 2026, 14:03:31 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 640448 |
| Run time | 26 min 52 sec |
| CPU time | 25 min 25 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 | 764.16 MB |
| Peak swap size | 12.96 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
15:24:37 (22916): wrapper (7.9.26016): starting
15:24:37 (22916): 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
15:24:38 (22916): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:24:38 (22916): 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 0x000001E91435EFF0, 8 bytes long.
Data: < > 00 00 8C 14 E9 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000001E91443EB60, 1080 bytes long.
Data: < > FC 1A 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001E9143613D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:53:07 (27068): wrapper (7.9.26016): starting
15:53:07 (27068): 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
16:02:22 (27068): C:/Windows/system32/cmd.exe exited; CPU time 535.390625
16:02:22 (27068): 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: 8311444 bytes.
Dumping objects ->
{1767} normal block at 0x00000181178171B0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1756} normal block at 0x0000018117817290, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1745} normal block at 0x0000018117817220, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1734} normal block at 0x00000181177FD4E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1723} normal block at 0x00000181177FEFE0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1692} normal block at 0x0000018117809030, 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) : {1679} normal block at 0x00000181178153E0, 8 bytes long.
Data: < > 00 00 D3 17 81 01 00 00
{306} normal block at 0x0000018117815520, 8 bytes long.
Data: < _ > 90 5F 81 17 81 01 00 00
{297} normal block at 0x00000181178061E0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x0000018117814F80, 16 bytes long.
Data: < ^ > 98 5E 81 17 81 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000181178147B0, 16 bytes long.
Data: <p^ > 70 5E 81 17 81 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001811780FEE0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x0000018117814F30, 16 bytes long.
Data: <H^ > 48 5E 81 17 81 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000018117814BC0, 16 bytes long.
Data: < ^ > 20 5E 81 17 81 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000018117814FD0, 16 bytes long.
Data: < ] > F8 5D 81 17 81 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000018117814DF0, 16 bytes long.
Data: < ] > D0 5D 81 17 81 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000181177FF050, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x00000181178154D0, 16 bytes long.
Data: <h > 68 F4 7F 17 81 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000018117810480, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x0000018117814940, 16 bytes long.
Data: <@ > 40 F4 7F 17 81 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000018117815390, 16 bytes long.
Data: < > 18 F4 7F 17 81 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000018117814D00, 16 bytes long.
Data: < > F0 F3 7F 17 81 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000018117815340, 16 bytes long.
Data: < > C8 F3 7F 17 81 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000018117814EE0, 16 bytes long.
Data: < > A0 F3 7F 17 81 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000181178149E0, 16 bytes long.
Data: <x > 78 F3 7F 17 81 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001811780FA00, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x00000181178156B0, 16 bytes long.
Data: <P > 50 F3 7F 17 81 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000181177FF350, 320 bytes long.
Data: < V > B0 56 81 17 81 01 00 00 00 FA 80 17 81 01 00 00
{276} normal block at 0x0000018117815700, 16 bytes long.
Data: < ] > B0 5D 81 17 81 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000018117815660, 16 bytes long.
Data: < ] > 88 5D 81 17 81 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001811780FC40, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x00000181178152F0, 16 bytes long.
Data: <`] > 60 5D 81 17 81 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000018117810060, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x00000181178152A0, 16 bytes long.
Data: < \ > A8 5C 81 17 81 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000018117815610, 16 bytes long.
Data: < \ > 80 5C 81 17 81 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000018117815200, 16 bytes long.
Data: <X\ > 58 5C 81 17 81 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000018117815250, 16 bytes long.
Data: <0\ > 30 5C 81 17 81 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000181178148F0, 16 bytes long.
Data: < \ > 08 5C 81 17 81 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000018117815570, 16 bytes long.
Data: < [ > E0 5B 81 17 81 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000018117814CB0, 16 bytes long.
Data: <p > 70 D4 7F 17 81 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000181177FD470, 40 bytes long.
Data: < L 0 > B0 4C 81 17 81 01 00 00 30 90 80 17 81 01 00 00
{262} normal block at 0x0000018117814E90, 16 bytes long.
Data: < [ > C0 5B 81 17 81 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000018117814800, 16 bytes long.
Data: < [ > 98 5B 81 17 81 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001811780FE20, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x00000181178151B0, 16 bytes long.
Data: <p[ > 70 5B 81 17 81 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000018117815B70, 992 bytes long.
Data: < Q > B0 51 81 17 81 01 00 00 20 FE 80 17 81 01 00 00
{94} normal block at 0x000001811780F9A0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000001811780EC30, 16 bytes long.
Data: < > 20 DA 7F 17 81 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x00000181177FDA20, 40 bytes long.
Data: <0 > 30 EC 80 17 81 01 00 00 A0 F9 80 17 81 01 00 00
{71} normal block at 0x000001811780EBE0, 16 bytes long.
Data: < " > 80 EA F1 22 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001811780F040, 16 bytes long.
Data: <@ " > 40 E9 F1 22 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001811780F590, 16 bytes long.
Data: < W " > F8 57 EE 22 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001811780EAA0, 16 bytes long.
Data: < W " > D8 57 EE 22 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001811780EDC0, 16 bytes long.
Data: <P " > 50 04 EE 22 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001811780E960, 16 bytes long.
Data: <0 " > 30 04 EE 22 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001811780F630, 16 bytes long.
Data: < " > E0 02 EE 22 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001811780EF00, 16 bytes long.
Data: < " > 10 04 EE 22 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001811780F130, 16 bytes long.
Data: <p " > 70 04 EE 22 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001811780E9B0, 16 bytes long.
Data: < " > 18 C0 EC 22 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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