Task 38665036
| Name | test_424-GPUGRID_TEST_ATM_100SAMPLES_20261025-0-1-RND8201_0 |
| Workunit | 31608157 |
| Created | 25 Oct 2026, 0:33:14 UTC |
| Sent | 25 Oct 2026, 0:33:20 UTC |
| Report deadline | 30 Oct 2026, 0:33:20 UTC |
| Received | 25 Oct 2026, 13:58:15 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 588349 |
| Run time | 4 hours 33 min 5 sec |
| CPU time | 4 hours 20 min 35 sec |
| Validate state | Valid |
| Credit | 600,000.00 |
| Device peak FLOPS | 31,424.04 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 734.99 MB |
| Peak swap size | 6.93 GB |
| Peak disk usage | 2.97 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
05:14:32 (131496): wrapper (7.9.26016): starting
05:14:32 (131496): 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
05:14:33 (131496): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:14:33 (131496): 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\13\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\13\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) : {3835213} normal block at 0x000001C43E6BFD60, 8 bytes long.
Data: < > > 00 00 B3 3E C4 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833970} normal block at 0x000001C43E6AE7A0, 1080 bytes long.
Data: < 0 > 18 17 02 00 CD CD CD CD 30 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001C43E6AFB70, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
06:26:38 (138676): wrapper (7.9.26016): starting
06:26:38 (138676): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\13\tmp already exists.
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
09:57:49 (138676): C:/Windows/system32/cmd.exe exited; CPU time 12156.250000
09:57:49 (138676): called boinc_finish(0)
0 bytes in 0 Free Blocks.
732 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: 334604921 bytes.
Dumping objects ->
{1642} normal block at 0x0000023012AC66D0, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1631} normal block at 0x0000023012AC6740, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1620} normal block at 0x0000023012AC6890, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{1609} normal block at 0x0000023012AC69E0, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1598} normal block at 0x0000023012AC6C80, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{1567} normal block at 0x0000023012AB0340, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1556} normal block at 0x0000023012AAC420, 238 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) : {1553} normal block at 0x0000023012AC7AE0, 8 bytes long.
Data: < 0 > 00 00 F4 12 30 02 00 00
{933} normal block at 0x0000023012AAC550, 238 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{311} normal block at 0x0000023012AC7B30, 8 bytes long.
Data: <P 0 > 50 86 AC 12 30 02 00 00
{302} normal block at 0x0000023012AB8700, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{301} normal block at 0x0000023012AC7310, 16 bytes long.
Data: <X 0 > 58 85 AC 12 30 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000023012AC7A40, 16 bytes long.
Data: <0 0 > 30 85 AC 12 30 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000023012AC1C10, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{298} normal block at 0x0000023012AC7F40, 16 bytes long.
Data: < 0 > 08 85 AC 12 30 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000023012AC79F0, 16 bytes long.
Data: < 0 > E0 84 AC 12 30 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000023012AC7C20, 16 bytes long.
Data: < 0 > B8 84 AC 12 30 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000023012AC7950, 16 bytes long.
Data: < 0 > 90 84 AC 12 30 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000023012AC6B30, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{293} normal block at 0x0000023012AC78B0, 16 bytes long.
Data: < 0 > B8 0E AB 12 30 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000023012AC1EB0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{291} normal block at 0x0000023012AC7860, 16 bytes long.
Data: < 0 > 90 0E AB 12 30 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000023012AC7EA0, 16 bytes long.
Data: <h 0 > 68 0E AB 12 30 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000023012AC7900, 16 bytes long.
Data: <@ 0 > 40 0E AB 12 30 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000023012AC7450, 16 bytes long.
Data: < 0 > 18 0E AB 12 30 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000023012AC76D0, 16 bytes long.
Data: < 0 > F0 0D AB 12 30 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000023012AC7400, 16 bytes long.
Data: < 0 > C8 0D AB 12 30 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000023012AC27B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{283} normal block at 0x0000023012AC8080, 16 bytes long.
Data: < 0 > A0 0D AB 12 30 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000023012AB0DA0, 320 bytes long.
Data: < 0 ' 0 > 80 80 AC 12 30 02 00 00 B0 27 AC 12 30 02 00 00
{281} normal block at 0x0000023012AC7E50, 16 bytes long.
Data: <p 0 > 70 84 AC 12 30 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000023012AC81C0, 16 bytes long.
Data: <H 0 > 48 84 AC 12 30 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000023012AC1E50, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{278} normal block at 0x0000023012AC7FE0, 16 bytes long.
Data: < 0 > 20 84 AC 12 30 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000023012AC2990, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{276} normal block at 0x0000023012AC7A90, 16 bytes long.
Data: <h 0 > 68 83 AC 12 30 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000023012AC7680, 16 bytes long.
Data: <@ 0 > 40 83 AC 12 30 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000023012AC8030, 16 bytes long.
Data: < 0 > 18 83 AC 12 30 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000023012AC7270, 16 bytes long.
Data: < 0 > F0 82 AC 12 30 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000023012AC7EF0, 16 bytes long.
Data: < 0 > C8 82 AC 12 30 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000023012AC8170, 16 bytes long.
Data: < 0 > A0 82 AC 12 30 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000023012AC72C0, 16 bytes long.
Data: <`f 0 > 60 66 AC 12 30 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000023012AC6660, 40 bytes long.
Data: < r 0 @ 0 > C0 72 AC 12 30 02 00 00 40 03 AB 12 30 02 00 00
{267} normal block at 0x0000023012AC79A0, 16 bytes long.
Data: < 0 > 80 82 AC 12 30 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000023012AC7810, 16 bytes long.
Data: <X 0 > 58 82 AC 12 30 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000023012AC20F0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{264} normal block at 0x0000023012AC7630, 16 bytes long.
Data: <0 0 > 30 82 AC 12 30 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000023012AC8230, 992 bytes long.
Data: <0v 0 0 > 30 76 AC 12 30 02 00 00 F0 20 AC 12 30 02 00 00
{99} normal block at 0x0000023012AC1C70, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{98} normal block at 0x0000023012ABE9B0, 16 bytes long.
Data: < 0 > 20 F5 AA 12 30 02 00 00 00 00 00 00 00 00 00 00
{97} normal block at 0x0000023012AAF520, 40 bytes long.
Data: < 0 p 0 > B0 E9 AB 12 30 02 00 00 70 1C AC 12 30 02 00 00
{76} normal block at 0x0000023012ABF590, 16 bytes long.
Data: < 5 > 80 EA 35 15 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x0000023012ABE730, 16 bytes long.
Data: <@ 5 > 40 E9 35 15 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000023012ABEC80, 16 bytes long.
Data: < W2 > F8 57 32 15 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000023012ABE6E0, 16 bytes long.
Data: < W2 > D8 57 32 15 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000023012ABF310, 16 bytes long.
Data: <P 2 > 50 04 32 15 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000023012ABEDC0, 16 bytes long.
Data: <0 2 > 30 04 32 15 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000023012ABF040, 16 bytes long.
Data: < 2 > E0 02 32 15 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000023012ABED20, 16 bytes long.
Data: < 2 > 10 04 32 15 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000023012ABEFF0, 16 bytes long.
Data: <p 2 > 70 04 32 15 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000023012ABEC30, 16 bytes long.
Data: < 0 > 18 C0 30 15 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra