Task 38659438

Name test_1454-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND4279_0
Workunit 31602985
Created 24 Oct 2026, 13:26:17 UTC
Sent 24 Oct 2026, 15:27:09 UTC
Report deadline 29 Oct 2026, 15:27:09 UTC
Received 25 Oct 2026, 5:05:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627510
Run time 46 min 17 sec
CPU time 42 min 55 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 8,090.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 663.44 MB
Peak swap size 6.84 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.15</core_client_version>
<![CDATA[
<stderr_txt>
05:20:55 (21088): wrapper (7.9.26016): starting
05:20:55 (21088): 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
05:20:57 (21088): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:20:57 (21088): 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\7\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\7\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
06:05:39 (21088): C:/Windows/system32/cmd.exe exited; CPU time 2575.937500
06:05:39 (21088): called boinc_finish(0)
0 bytes in 0 Free Blocks.
544 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: 45241037 bytes.
Dumping objects ->
{3835239} normal block at 0x0000028793C143D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x0000028793C142F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835217} normal block at 0x0000028793C14440, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835206} normal block at 0x0000028793C14280, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835195} normal block at 0x0000028793C13FE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835164} normal block at 0x0000028795886C40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835153} normal block at 0x0000028793C6C430, 144 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) : {3835150} normal block at 0x0000028793C0E260, 8 bytes long.
 Data: <   &#148;&#135;   > 00 00 00 94 87 02 00 00 
{3834550} normal block at 0x0000028793C6CD20, 144 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000028793C0E2B0, 8 bytes long.
 Data: <&#192; &#195;&#147;&#135;   > C0 8F C3 93 87 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000028793C10500, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000028793C058E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000028793C152B0, 16 bytes long.
 Data: < \&#193;&#147;&#135;           > 88 5C C1 93 87 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000028793C150D0, 16 bytes long.
 Data: <`\&#193;&#147;&#135;           > 60 5C C1 93 87 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000028793C0F5F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000028793C15850, 16 bytes long.
 Data: <8\&#193;&#147;&#135;           > 38 5C C1 93 87 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000028793C14A90, 16 bytes long.
 Data: < \&#193;&#147;&#135;           > 10 5C C1 93 87 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000028793C15120, 16 bytes long.
 Data: <&#232;[&#193;&#147;&#135;           > E8 5B C1 93 87 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000028793C14A40, 16 bytes long.
 Data: <&#192;[&#193;&#147;&#135;           > C0 5B C1 93 87 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000028793C14050, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000028793C15080, 16 bytes long.
 Data: <x&#134;&#192;&#147;&#135;           > 78 86 C0 93 87 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000028793C0EF90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000028793C156C0, 16 bytes long.
 Data: <P&#134;&#192;&#147;&#135;           > 50 86 C0 93 87 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028793C15260, 16 bytes long.
 Data: <(&#134;&#192;&#147;&#135;           > 28 86 C0 93 87 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028793C15620, 16 bytes long.
 Data: < &#134;&#192;&#147;&#135;           > 00 86 C0 93 87 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000028793C15580, 16 bytes long.
 Data: <&#216;&#133;&#192;&#147;&#135;           > D8 85 C0 93 87 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000028793C15800, 16 bytes long.
 Data: <&#176;&#133;&#192;&#147;&#135;           > B0 85 C0 93 87 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000028793C15440, 16 bytes long.
 Data: < &#133;&#192;&#147;&#135;           > 88 85 C0 93 87 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000028793C0F4D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000028793C15530, 16 bytes long.
 Data: <`&#133;&#192;&#147;&#135;           > 60 85 C0 93 87 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000028793C08560, 320 bytes long.
 Data: <0U&#193;&#147;&#135;   &#208;&#244;&#192;&#147;&#135;   > 30 55 C1 93 87 02 00 00 D0 F4 C0 93 87 02 00 00 
{273} normal block at 0x0000028793C14B80, 16 bytes long.
 Data: <&#160;[&#193;&#147;&#135;           > A0 5B C1 93 87 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000028793C151C0, 16 bytes long.
 Data: <x[&#193;&#147;&#135;           > 78 5B C1 93 87 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000028793C0F1D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000028793C157B0, 16 bytes long.
 Data: <P[&#193;&#147;&#135;           > 50 5B C1 93 87 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000028793C0F8F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000028793C153F0, 16 bytes long.
 Data: < Z&#193;&#147;&#135;           > 98 5A C1 93 87 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000028793C15710, 16 bytes long.
 Data: <pZ&#193;&#147;&#135;           > 70 5A C1 93 87 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000028793C149F0, 16 bytes long.
 Data: <HZ&#193;&#147;&#135;           > 48 5A C1 93 87 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000028793C15210, 16 bytes long.
 Data: < Z&#193;&#147;&#135;           > 20 5A C1 93 87 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000028793C158F0, 16 bytes long.
 Data: <&#248;Y&#193;&#147;&#135;           > F8 59 C1 93 87 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000028793C15490, 16 bytes long.
 Data: <&#208;Y&#193;&#147;&#135;           > D0 59 C1 93 87 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000028793C15170, 16 bytes long.
 Data: <&#176;D&#193;&#147;&#135;           > B0 44 C1 93 87 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000028793C144B0, 40 bytes long.
 Data: <pQ&#193;&#147;&#135;   @l &#149;&#135;   > 70 51 C1 93 87 02 00 00 40 6C 88 95 87 02 00 00 
{259} normal block at 0x0000028793C158A0, 16 bytes long.
 Data: <&#176;Y&#193;&#147;&#135;           > B0 59 C1 93 87 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000028793C14EF0, 16 bytes long.
 Data: < Y&#193;&#147;&#135;           > 88 59 C1 93 87 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000028793C0F7D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000028793C15670, 16 bytes long.
 Data: <`Y&#193;&#147;&#135;           > 60 59 C1 93 87 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000028793C15960, 992 bytes long.
 Data: <pV&#193;&#147;&#135;   &#208;&#247;&#192;&#147;&#135;   > 70 56 C1 93 87 02 00 00 D0 F7 C0 93 87 02 00 00 
{91} normal block at 0x0000028793C0F410, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000028793C0E6C0, 16 bytes long.
 Data: <&#240;&#237;&#191;&#147;&#135;           > F0 ED BF 93 87 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000028793BFEDF0, 40 bytes long.
 Data: <&#192;&#230;&#192;&#147;&#135;    &#244;&#192;&#147;&#135;   > C0 E6 C0 93 87 02 00 00 10 F4 C0 93 87 02 00 00 
{68} normal block at 0x0000028793C0E3F0, 16 bytes long.
 Data: < &#234;&#146;&#229;&#246;           > 80 EA 92 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000028793C0DF90, 16 bytes long.
 Data: <@&#233;&#146;&#229;&#246;           > 40 E9 92 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000028793C0DE50, 16 bytes long.
 Data: <&#248;W &#229;&#246;           > F8 57 8F E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000028793C0E3A0, 16 bytes long.
 Data: <&#216;W &#229;&#246;           > D8 57 8F E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000028793C0DF40, 16 bytes long.
 Data: <P  &#229;&#246;           > 50 04 8F E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000028793C0DD10, 16 bytes long.
 Data: <0  &#229;&#246;           > 30 04 8F E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000028793C0E1C0, 16 bytes long.
 Data: <&#224;  &#229;&#246;           > E0 02 8F E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000028793C0E4E0, 16 bytes long.
 Data: <   &#229;&#246;           > 10 04 8F E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000028793C0E300, 16 bytes long.
 Data: <p  &#229;&#246;           > 70 04 8F E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000028793C0E350, 16 bytes long.
 Data: < &#192; &#229;&#246;           > 18 C0 8D E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra