Task 38670997

Name test_948-GPUGRID_TEST_ATM_40STEP_20261023-17-40-RND7981_0
Workunit 31613220
Created 25 Oct 2026, 19:12:09 UTC
Sent 25 Oct 2026, 19:12:18 UTC
Report deadline 30 Oct 2026, 19:12:18 UTC
Received 25 Oct 2026, 21:17:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648022
Run time 29 min 17 sec
CPU time 27 min 3 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 18,986.54 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 804.88 MB
Peak swap size 10.01 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
22:49:12 (17900): wrapper (7.9.26016): starting
22:49:12 (17900): 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
22:49:13 (17900): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:49:13 (17900): 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.
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
23:17:26 (17900): C:/Windows/system32/cmd.exe exited; CPU time 1623.140625
23:17:26 (17900): 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: 48357519 bytes.
Dumping objects ->
{3835491} normal block at 0x000001411EE4DC00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x000001411EE4D500, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835469} normal block at 0x000001411EE4DFF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835458} normal block at 0x000001411D124F10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835447} normal block at 0x000001411D124DC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835416} normal block at 0x000001411EE9B500, 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) : {3835403} normal block at 0x000001411D11F860, 8 bytes long.
 Data: <    A   > 00 00 0D 1D 41 01 00 00 
{3833963} normal block at 0x000001411D11F9A0, 8 bytes long.
 Data: <&#176;&#227;&#218; A   > B0 E3 DA 1E 41 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001411D11DB20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001411D110D60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001411D126380, 16 bytes long.
 Data: < i  A           > 98 69 12 1D 41 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001411D126330, 16 bytes long.
 Data: <pi  A           > 70 69 12 1D 41 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001411D1209F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001411D125A70, 16 bytes long.
 Data: <Hi  A           > 48 69 12 1D 41 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001411D1256B0, 16 bytes long.
 Data: < i  A           > 20 69 12 1D 41 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001411D126600, 16 bytes long.
 Data: <&#248;h  A           > F8 68 12 1D 41 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001411D126060, 16 bytes long.
 Data: <&#208;h  A           > D0 68 12 1D 41 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001411D124B90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001411D126150, 16 bytes long.
 Data: < &#196;  A           > 18 C4 10 1D 41 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001411D120750, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001411D1258E0, 16 bytes long.
 Data: <&#240;&#195;  A           > F0 C3 10 1D 41 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001411D126290, 16 bytes long.
 Data: <&#200;&#195;  A           > C8 C3 10 1D 41 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001411D125A20, 16 bytes long.
 Data: <&#160;&#195;  A           > A0 C3 10 1D 41 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001411D125890, 16 bytes long.
 Data: <x&#195;  A           > 78 C3 10 1D 41 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001411D125CA0, 16 bytes long.
 Data: <P&#195;  A           > 50 C3 10 1D 41 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001411D1265B0, 16 bytes long.
 Data: <(&#195;  A           > 28 C3 10 1D 41 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001411D120AB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001411D126470, 16 bytes long.
 Data: < &#195;  A           > 00 C3 10 1D 41 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001411D10C300, 320 bytes long.
 Data: <pd  A   &#176;   A   > 70 64 12 1D 41 01 00 00 B0 0A 12 1D 41 01 00 00 
{277} normal block at 0x000001411D126240, 16 bytes long.
 Data: <&#176;h  A           > B0 68 12 1D 41 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001411D1261F0, 16 bytes long.
 Data: < h  A           > 88 68 12 1D 41 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001411D120630, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001411D125B10, 16 bytes long.
 Data: <`h  A           > 60 68 12 1D 41 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001411D120570, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001411D125AC0, 16 bytes long.
 Data: <&#168;g  A           > A8 67 12 1D 41 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001411D125D90, 16 bytes long.
 Data: < g  A           > 80 67 12 1D 41 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001411D1262E0, 16 bytes long.
 Data: <Xg  A           > 58 67 12 1D 41 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001411D126510, 16 bytes long.
 Data: <0g  A           > 30 67 12 1D 41 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001411D125840, 16 bytes long.
 Data: < g  A           > 08 67 12 1D 41 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001411D125C50, 16 bytes long.
 Data: <&#224;f  A           > E0 66 12 1D 41 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001411D126560, 16 bytes long.
 Data: <PM  A           > 50 4D 12 1D 41 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001411D124D50, 40 bytes long.
 Data: <`e  A    &#181;&#233; A   > 60 65 12 1D 41 01 00 00 00 B5 E9 1E 41 01 00 00 
{263} normal block at 0x000001411D125F20, 16 bytes long.
 Data: <&#192;f  A           > C0 66 12 1D 41 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001411D126420, 16 bytes long.
 Data: < f  A           > 98 66 12 1D 41 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001411D120A50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001411D1261A0, 16 bytes long.
 Data: <pf  A           > 70 66 12 1D 41 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001411D126670, 992 bytes long.
 Data: <&#160;a  A   P   A   > A0 61 12 1D 41 01 00 00 50 0A 12 1D 41 01 00 00 
{95} normal block at 0x000001411D120BD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001411D11F1D0, 16 bytes long.
 Data: <&#160;N  A           > A0 4E 12 1D 41 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001411D124EA0, 40 bytes long.
 Data: <&#208;&#241;  A   &#208;   A   > D0 F1 11 1D 41 01 00 00 D0 0B 12 1D 41 01 00 00 
{72} normal block at 0x000001411D11F0E0, 16 bytes long.
 Data: < &#234;&#249;P&#246;           > 80 EA F9 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001411D11F040, 16 bytes long.
 Data: <@&#233;&#249;P&#246;           > 40 E9 F9 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001411D11F180, 16 bytes long.
 Data: <&#248;W&#246;P&#246;           > F8 57 F6 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001411D11ED70, 16 bytes long.
 Data: <&#216;W&#246;P&#246;           > D8 57 F6 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001411D11FB30, 16 bytes long.
 Data: <P &#246;P&#246;           > 50 04 F6 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001411D11F810, 16 bytes long.
 Data: <0 &#246;P&#246;           > 30 04 F6 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001411D11F9F0, 16 bytes long.
 Data: <&#224; &#246;P&#246;           > E0 02 F6 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001411D11F130, 16 bytes long.
 Data: <  &#246;P&#246;           > 10 04 F6 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001411D11EEB0, 16 bytes long.
 Data: <p &#246;P&#246;           > 70 04 F6 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001411D11FB80, 16 bytes long.
 Data: < &#192;&#244;P&#246;           > 18 C0 F4 50 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra