Task 38659668
| Name | test_1617-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND4467_0 |
| Workunit | 31603209 |
| Created | 24 Oct 2026, 13:33:03 UTC |
| Sent | 24 Oct 2026, 16:07:26 UTC |
| Report deadline | 29 Oct 2026, 16:07:26 UTC |
| Received | 24 Oct 2026, 22:33:12 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 588349 |
| Run time | 28 min 49 sec |
| CPU time | 25 min 47 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| 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 | 728.57 MB |
| Peak swap size | 6.92 GB |
| Peak disk usage | 3.06 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
13:15:42 (83448): wrapper (7.9.26016): starting
13:15:42 (83448): 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
13:15:43 (83448): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:15:43 (83448): 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\11\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\11\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 0x000001C4FA79EE60, 8 bytes long.
Data: < > 00 00 C4 FA C4 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833970} normal block at 0x000001C4FC50C6C0, 1080 bytes long.
Data: < B > 00 42 01 00 CD CD CD CD A4 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001C4FA7A3760, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
14:03:59 (83928): wrapper (7.9.26016): starting
14:03:59 (83928): 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\11\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
14:10:11 (83928): C:/Windows/system32/cmd.exe exited; CPU time 325.968750
14:10:11 (83928): 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: 9201061 bytes.
Dumping objects ->
{1642} normal block at 0x000001B6432E6660, 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 0x000001B6432E6C10, 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 0x000001B6432E67B0, 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 0x000001B6432E6820, 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 0x000001B6432E6BA0, 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 0x000001B6432D0340, 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 0x000001B6432CC420, 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 0x000001B6432E8030, 8 bytes long.
Data: < sC > 00 00 73 43 B6 01 00 00
{933} normal block at 0x000001B6432CC550, 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 0x000001B6432E7FE0, 8 bytes long.
Data: <P .C > 50 86 2E 43 B6 01 00 00
{302} normal block at 0x000001B6432D84C0, 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 0x000001B6432E7F90, 16 bytes long.
Data: <X .C > 58 85 2E 43 B6 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001B6432E78B0, 16 bytes long.
Data: <0 .C > 30 85 2E 43 B6 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001B6432E2090, 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 0x000001B6432E76D0, 16 bytes long.
Data: < .C > 08 85 2E 43 B6 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001B6432E79A0, 16 bytes long.
Data: < .C > E0 84 2E 43 B6 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001B6432E74A0, 16 bytes long.
Data: < .C > B8 84 2E 43 B6 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001B6432E7F40, 16 bytes long.
Data: < .C > 90 84 2E 43 B6 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001B6432E6900, 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 0x000001B6432E7EA0, 16 bytes long.
Data: < -C > B8 0E 2D 43 B6 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B6432E2210, 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 0x000001B6432E7D60, 16 bytes long.
Data: < -C > 90 0E 2D 43 B6 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B6432E7720, 16 bytes long.
Data: <h -C > 68 0E 2D 43 B6 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B6432E7A40, 16 bytes long.
Data: <@ -C > 40 0E 2D 43 B6 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B6432E7E50, 16 bytes long.
Data: < -C > 18 0E 2D 43 B6 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B6432E7EF0, 16 bytes long.
Data: < -C > F0 0D 2D 43 B6 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B6432E80D0, 16 bytes long.
Data: < -C > C8 0D 2D 43 B6 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B6432E2750, 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 0x000001B6432E75E0, 16 bytes long.
Data: < -C > A0 0D 2D 43 B6 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B6432D0DA0, 320 bytes long.
Data: < u.C P'.C > E0 75 2E 43 B6 01 00 00 50 27 2E 43 B6 01 00 00
{281} normal block at 0x000001B6432E8080, 16 bytes long.
Data: <p .C > 70 84 2E 43 B6 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B6432E7CC0, 16 bytes long.
Data: <H .C > 48 84 2E 43 B6 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B6432E24B0, 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 0x000001B6432E74F0, 16 bytes long.
Data: < .C > 20 84 2E 43 B6 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B6432E1DF0, 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 0x000001B6432E7950, 16 bytes long.
Data: <h .C > 68 83 2E 43 B6 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001B6432E7C70, 16 bytes long.
Data: <@ .C > 40 83 2E 43 B6 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B6432E7E00, 16 bytes long.
Data: < .C > 18 83 2E 43 B6 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B6432E7900, 16 bytes long.
Data: < .C > F0 82 2E 43 B6 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B6432E72C0, 16 bytes long.
Data: < .C > C8 82 2E 43 B6 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B6432E7400, 16 bytes long.
Data: < .C > A0 82 2E 43 B6 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B6432E7D10, 16 bytes long.
Data: <pi.C > 70 69 2E 43 B6 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B6432E6970, 40 bytes long.
Data: < }.C @ -C > 10 7D 2E 43 B6 01 00 00 40 03 2D 43 B6 01 00 00
{267} normal block at 0x000001B6432E79F0, 16 bytes long.
Data: < .C > 80 82 2E 43 B6 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B6432E8120, 16 bytes long.
Data: <X .C > 58 82 2E 43 B6 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B6432E2870, 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 0x000001B6432E73B0, 16 bytes long.
Data: <0 .C > 30 82 2E 43 B6 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B6432E8230, 992 bytes long.
Data: < s.C p(.C > B0 73 2E 43 B6 01 00 00 70 28 2E 43 B6 01 00 00
{99} normal block at 0x000001B6432E1E50, 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 0x000001B6432DF4A0, 16 bytes long.
Data: < ,C > 20 F5 2C 43 B6 01 00 00 00 00 00 00 00 00 00 00
{97} normal block at 0x000001B6432CF520, 40 bytes long.
Data: < -C P .C > A0 F4 2D 43 B6 01 00 00 50 1E 2E 43 B6 01 00 00
{76} normal block at 0x000001B6432DF180, 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 0x000001B6432DE9B0, 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 0x000001B6432DF400, 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 0x000001B6432DED70, 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 0x000001B6432DE960, 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 0x000001B6432DED20, 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 0x000001B6432DEF00, 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 0x000001B6432DE910, 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 0x000001B6432DEB90, 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 0x000001B6432DEEB0, 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