Task 38669485
| Name | test_355-GPUGRID_TEST_ATM_40STEP_20261023-10-40-RND8961_0 |
| Workunit | 31611828 |
| Created | 25 Oct 2026, 14:42:02 UTC |
| Sent | 25 Oct 2026, 14:42:09 UTC |
| Report deadline | 30 Oct 2026, 14:42:09 UTC |
| Received | 25 Oct 2026, 16:02:04 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 640448 |
| Run time | 27 min 13 sec |
| CPU time | 27 min 13 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 | 765.08 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>
16:05:50 (14140): wrapper (7.9.26016): starting
16:05:50 (14140): 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
16:05:51 (14140): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:05:51 (14140): 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\4\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\4\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) : {3835330} normal block at 0x00000250CD00E7D0, 8 bytes long.
Data: < V P > 00 00 56 CD 50 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x00000250CEEC4270, 1080 bytes long.
Data: < _ , > D0 5F 00 00 CD CD CD CD 2C 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000250CD010430, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
16:27:39 (2516): wrapper (7.9.26016): starting
16:27:39 (2516): 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\4\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 0x000001CF71FC4E10, 8 bytes long.
Data: < Qr > 00 00 51 72 CF 01 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000001CF71FC3FE0, 1080 bytes long.
Data: < L H > 0C 4C 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
16:41:29 (5832): wrapper (7.9.26016): starting
16:41:29 (5832): 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\4\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
17:01:04 (5832): C:/Windows/system32/cmd.exe exited; CPU time 1155.828125
17:01:04 (5832): 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: 17060140 bytes.
Dumping objects ->
{1765} normal block at 0x00000221CFB37960, 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 0x00000221CFB1EF60, 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 0x00000221CFB1E0C0, 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 0x00000221CFB1E050, 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 0x00000221CFB35040, 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 0x00000221CFB1D960, 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 0x00000221CFB35910, 8 bytes long.
Data: < ! > 00 00 AE CF 21 02 00 00
{304} normal block at 0x00000221CFB35870, 8 bytes long.
Data: < f ! > D0 66 B3 CF 21 02 00 00
{295} normal block at 0x00000221CFB263E0, 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 0x00000221CFB353C0, 16 bytes long.
Data: < e ! > D8 65 B3 CF 21 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000221CFB35B90, 16 bytes long.
Data: < e ! > B0 65 B3 CF 21 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000221CFB2FD00, 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 0x00000221CFB35A00, 16 bytes long.
Data: < e ! > 88 65 B3 CF 21 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000221CFB35960, 16 bytes long.
Data: <`e ! > 60 65 B3 CF 21 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000221CFB35820, 16 bytes long.
Data: <8e ! > 38 65 B3 CF 21 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000221CFB359B0, 16 bytes long.
Data: < e ! > 10 65 B3 CF 21 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000221CFB1C760, 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 0x00000221CFB35FA0, 16 bytes long.
Data: < O ! > D8 4F B3 CF 21 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000221CFB304E0, 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 0x00000221CFB35690, 16 bytes long.
Data: < O ! > B0 4F B3 CF 21 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000221CFB352D0, 16 bytes long.
Data: < O ! > 88 4F B3 CF 21 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000221CFB35F00, 16 bytes long.
Data: <`O ! > 60 4F B3 CF 21 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000221CFB36040, 16 bytes long.
Data: <8O ! > 38 4F B3 CF 21 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000221CFB35410, 16 bytes long.
Data: < O ! > 10 4F B3 CF 21 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000221CFB35640, 16 bytes long.
Data: < N ! > E8 4E B3 CF 21 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000221CFB30A80, 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 0x00000221CFB358C0, 16 bytes long.
Data: < N ! > C0 4E B3 CF 21 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000221CFB34EC0, 320 bytes long.
Data: < X ! ! > C0 58 B3 CF 21 02 00 00 80 0A B3 CF 21 02 00 00
{274} normal block at 0x00000221CFB355F0, 16 bytes long.
Data: < d ! > F0 64 B3 CF 21 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000221CFB35370, 16 bytes long.
Data: < d ! > C8 64 B3 CF 21 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000221CFB2FFA0, 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 0x00000221CFB35140, 16 bytes long.
Data: < d ! > A0 64 B3 CF 21 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000221CFB2FC40, 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 0x00000221CFB35B40, 16 bytes long.
Data: < c ! > E8 63 B3 CF 21 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000221CFB35EB0, 16 bytes long.
Data: < c ! > C0 63 B3 CF 21 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000221CFB35AF0, 16 bytes long.
Data: < c ! > 98 63 B3 CF 21 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000221CFB35C30, 16 bytes long.
Data: <pc ! > 70 63 B3 CF 21 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000221CFB357D0, 16 bytes long.
Data: <Hc ! > 48 63 B3 CF 21 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000221CFB355A0, 16 bytes long.
Data: < c ! > 20 63 B3 CF 21 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000221CFB35730, 16 bytes long.
Data: < ! > D0 C7 B1 CF 21 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000221CFB1C7D0, 40 bytes long.
Data: <0W ! ` ! > 30 57 B3 CF 21 02 00 00 60 D9 B1 CF 21 02 00 00
{260} normal block at 0x00000221CFB35780, 16 bytes long.
Data: < c ! > 00 63 B3 CF 21 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000221CFB35460, 16 bytes long.
Data: < b ! > D8 62 B3 CF 21 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000221CFB308A0, 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 0x00000221CFB35500, 16 bytes long.
Data: < b ! > B0 62 B3 CF 21 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000221CFB362B0, 992 bytes long.
Data: < U ! ! > 00 55 B3 CF 21 02 00 00 A0 08 B3 CF 21 02 00 00
{92} normal block at 0x00000221CFB30840, 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 0x00000221CFB2F9E0, 16 bytes long.
Data: < ! > F0 D8 B1 CF 21 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x00000221CFB1D8F0, 40 bytes long.
Data: < ! @ ! > E0 F9 B2 CF 21 02 00 00 40 08 B3 CF 21 02 00 00
{69} normal block at 0x00000221CFB2EF90, 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 0x00000221CFB2F580, 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 0x00000221CFB2F350, 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 0x00000221CFB2EE00, 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 0x00000221CFB2F300, 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 0x00000221CFB2F2B0, 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 0x00000221CFB2F260, 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 0x00000221CFB2F490, 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 0x00000221CFB2F3F0, 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 0x00000221CFB2FAD0, 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>
]]>
©2026 Universitat Pompeu Fabra