Task 38660678
| Name | test_858-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND8112_1 |
| Workunit | 31603967 |
| Created | 24 Oct 2026, 14:33:25 UTC |
| Sent | 24 Oct 2026, 14:41:06 UTC |
| Report deadline | 29 Oct 2026, 14:41:06 UTC |
| Received | 25 Oct 2026, 7:18:05 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 575233 |
| Run time | 30 min 31 sec |
| CPU time | 26 min 14 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 11,247.14 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 703.03 MB |
| Peak swap size | 9.78 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
17:46:41 (61120): wrapper (7.9.26016): starting
17:46:41 (61120): 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
17:46:47 (61120): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:46:47 (61120): 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 'D:\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 'D:\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) : {3835190} normal block at 0x000002572800BD10, 8 bytes long.
Data: < 'W > 00 00 FC 27 57 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833974} normal block at 0x0000025729ED6B50, 1080 bytes long.
Data: < > F4 DF 00 00 CD CD CD CD 08 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x0000025728012AA0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
08:00:01 (62020): wrapper (7.9.26016): starting
08:00:01 (62020): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r‚pertoire ou un fichier D:\ProgramData\BOINC\slots\0\tmp existe d‚j….
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
08:17:44 (62020): C:/Windows/system32/cmd.exe exited; CPU time 1037.765625
08:17:44 (62020): 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: 23107138 bytes.
Dumping objects ->
{1616} normal block at 0x000001AE53536690, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1605} normal block at 0x000001AE53536770, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1594} normal block at 0x000001AE53536930, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{1583} normal block at 0x000001AE535365B0, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1572} normal block at 0x000001AE53536A80, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{1541} normal block at 0x000001AE535208B0, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1528} normal block at 0x000001AE53537C30, 8 bytes long.
Data: < S > 00 00 C1 53 AE 01 00 00
{313} normal block at 0x000001AE53537050, 8 bytes long.
Data: < SS > C0 80 53 53 AE 01 00 00
{304} normal block at 0x000001AE53527980, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{303} normal block at 0x000001AE53537BE0, 16 bytes long.
Data: < SS > C8 7F 53 53 AE 01 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x000001AE535372D0, 16 bytes long.
Data: < SS > A0 7F 53 53 AE 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001AE5352FCA0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{300} normal block at 0x000001AE53537500, 16 bytes long.
Data: <x SS > 78 7F 53 53 AE 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001AE535370F0, 16 bytes long.
Data: <P SS > 50 7F 53 53 AE 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001AE53537A00, 16 bytes long.
Data: <( SS > 28 7F 53 53 AE 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001AE53537730, 16 bytes long.
Data: < SS > 00 7F 53 53 AE 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001AE53536BD0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{295} normal block at 0x000001AE53537190, 16 bytes long.
Data: <X RS > 58 A6 52 53 AE 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001AE535300C0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{293} normal block at 0x000001AE53537780, 16 bytes long.
Data: <0 RS > 30 A6 52 53 AE 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001AE535374B0, 16 bytes long.
Data: < RS > 08 A6 52 53 AE 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001AE535379B0, 16 bytes long.
Data: < RS > E0 A5 52 53 AE 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001AE535377D0, 16 bytes long.
Data: < RS > B8 A5 52 53 AE 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001AE53537AA0, 16 bytes long.
Data: < RS > 90 A5 52 53 AE 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001AE535376E0, 16 bytes long.
Data: <h RS > 68 A5 52 53 AE 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001AE535302A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{285} normal block at 0x000001AE535370A0, 16 bytes long.
Data: <@ RS > 40 A5 52 53 AE 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001AE5352A540, 320 bytes long.
Data: < pSS SS > A0 70 53 53 AE 01 00 00 A0 02 53 53 AE 01 00 00
{283} normal block at 0x000001AE53536F60, 16 bytes long.
Data: < ~SS > E0 7E 53 53 AE 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001AE53536D80, 16 bytes long.
Data: < ~SS > B8 7E 53 53 AE 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001AE53530300, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{280} normal block at 0x000001AE53536FB0, 16 bytes long.
Data: < ~SS > 90 7E 53 53 AE 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001AE53530000, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{278} normal block at 0x000001AE53537000, 16 bytes long.
Data: < }SS > D8 7D 53 53 AE 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001AE53537460, 16 bytes long.
Data: < }SS > B0 7D 53 53 AE 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001AE535378C0, 16 bytes long.
Data: < }SS > 88 7D 53 53 AE 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001AE53537140, 16 bytes long.
Data: <`}SS > 60 7D 53 53 AE 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001AE535375F0, 16 bytes long.
Data: <8}SS > 38 7D 53 53 AE 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001AE53537910, 16 bytes long.
Data: < }SS > 10 7D 53 53 AE 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001AE53537B90, 16 bytes long.
Data: < jSS > 10 6A 53 53 AE 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001AE53536A10, 40 bytes long.
Data: < {SS RS > 90 7B 53 53 AE 01 00 00 B0 08 52 53 AE 01 00 00
{269} normal block at 0x000001AE53537370, 16 bytes long.
Data: < |SS > F0 7C 53 53 AE 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001AE53536EC0, 16 bytes long.
Data: < |SS > C8 7C 53 53 AE 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001AE5352FEE0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{266} normal block at 0x000001AE53537230, 16 bytes long.
Data: < |SS > A0 7C 53 53 AE 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001AE53537CA0, 992 bytes long.
Data: <0rSS RS > 30 72 53 53 AE 01 00 00 E0 FE 52 53 AE 01 00 00
{101} normal block at 0x000001AE5352FFA0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{100} normal block at 0x000001AE5352BC00, 16 bytes long.
Data: < SS > 80 14 53 53 AE 01 00 00 00 00 00 00 00 00 00 00
{99} normal block at 0x000001AE53531480, 40 bytes long.
Data: < RS RS > 00 BC 52 53 AE 01 00 00 A0 FF 52 53 AE 01 00 00
{78} normal block at 0x000001AE5352B7A0, 16 bytes long.
Data: < ] > 80 EA 5D A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x000001AE5352C0B0, 16 bytes long.
Data: <@ ] > 40 E9 5D A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001AE5352BD40, 16 bytes long.
Data: < WZ > F8 57 5A A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001AE5352C600, 16 bytes long.
Data: < WZ > D8 57 5A A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001AE5352C5B0, 16 bytes long.
Data: <P Z > 50 04 5A A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001AE5352C470, 16 bytes long.
Data: <0 Z > 30 04 5A A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001AE5352B9D0, 16 bytes long.
Data: < Z > E0 02 5A A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001AE5352C060, 16 bytes long.
Data: < Z > 10 04 5A A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001AE5352BED0, 16 bytes long.
Data: <p Z > 70 04 5A A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001AE5352C4C0, 16 bytes long.
Data: < X > 18 C0 58 A2 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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