Task 38680262

Name test_326-GPUGRID_TEST_ATM_40STEP_20261023-33-40-RND9565_0
Workunit 31621991
Created 26 Oct 2026, 23:21:07 UTC
Sent 26 Oct 2026, 23:21:12 UTC
Report deadline 31 Oct 2026, 23:21:12 UTC
Received 26 Oct 2026, 23:54:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648461
Run time 32 min 16 sec
CPU time 30 min 24 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 21,377.06 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 714.18 MB
Peak swap size 9.92 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
19:22:32 (40748): wrapper (7.9.26016): starting
19:22:33 (40748): 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
19:22:34 (40748): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:22:34 (40748): 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\31\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\31\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
19:53:40 (40748): C:/Windows/system32/cmd.exe exited; CPU time 1824.734375
19:53:40 (40748): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 39704048 bytes.
Dumping objects ->
{3835291} normal block at 0x000002894984FCB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835280} normal block at 0x0000028949850500, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835269} normal block at 0x0000028949850490, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835258} normal block at 0x0000028949850030, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835247} normal block at 0x000002894984FE00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835216} normal block at 0x0000028949848D30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835205} normal block at 0x000002894B8BCD00, 85 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) : {3835202} normal block at 0x0000028949856930, 8 bytes long.
 Data: <  &#224;I&#137;   > 00 00 E0 49 89 02 00 00 
{3834578} normal block at 0x000002894B8BC800, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833971} normal block at 0x0000028949856D90, 8 bytes long.
 Data: < &#234;&#142;I&#137;   > 00 EA 8E 49 89 02 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x0000028949843620, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x00000289497FEAC0, 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 0x0000028949856D40, 16 bytes long.
 Data: < a&#133;I&#137;           > 08 61 85 49 89 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000028949856390, 16 bytes long.
 Data: <&#224;`&#133;I&#137;           > E0 60 85 49 89 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002894984D770, 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 0x00000289498567F0, 16 bytes long.
 Data: <&#184;`&#133;I&#137;           > B8 60 85 49 89 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000028949857100, 16 bytes long.
 Data: < `&#133;I&#137;           > 90 60 85 49 89 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000028949856340, 16 bytes long.
 Data: <h`&#133;I&#137;           > 68 60 85 49 89 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000028949852BA0, 16 bytes long.
 Data: <@`&#133;I&#137;           > 40 60 85 49 89 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000028949850110, 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 0x0000028949852B50, 16 bytes long.
 Data: <8&#246;&#132;I&#137;           > 38 F6 84 49 89 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002894984D6B0, 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 0x00000289498526F0, 16 bytes long.
 Data: < &#246;&#132;I&#137;           > 10 F6 84 49 89 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000028949852560, 16 bytes long.
 Data: <&#232;&#245;&#132;I&#137;           > E8 F5 84 49 89 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000289498525B0, 16 bytes long.
 Data: <&#192;&#245;&#132;I&#137;           > C0 F5 84 49 89 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000289498528D0, 16 bytes long.
 Data: < &#245;&#132;I&#137;           > 98 F5 84 49 89 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000289498524C0, 16 bytes long.
 Data: <p&#245;&#132;I&#137;           > 70 F5 84 49 89 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000028949851E80, 16 bytes long.
 Data: <H&#245;&#132;I&#137;           > 48 F5 84 49 89 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002894984E070, 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 0x00000289498521A0, 16 bytes long.
 Data: < &#245;&#132;I&#137;           > 20 F5 84 49 89 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002894984F520, 320 bytes long.
 Data: <&#160;!&#133;I&#137;   p&#224;&#132;I&#137;   > A0 21 85 49 89 02 00 00 70 E0 84 49 89 02 00 00 
{281} normal block at 0x0000028949851E30, 16 bytes long.
 Data: < `&#133;I&#137;           > 20 60 85 49 89 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028949852A60, 16 bytes long.
 Data: <&#248;_&#133;I&#137;           > F8 5F 85 49 89 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002894984D8F0, 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 0x0000028949852880, 16 bytes long.
 Data: <&#208;_&#133;I&#137;           > D0 5F 85 49 89 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002894984DF50, 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 0x0000028949852510, 16 bytes long.
 Data: < _&#133;I&#137;           > 18 5F 85 49 89 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000028949852830, 16 bytes long.
 Data: <&#240;^&#133;I&#137;           > F0 5E 85 49 89 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000028949852470, 16 bytes long.
 Data: <&#200;^&#133;I&#137;           > C8 5E 85 49 89 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000028949852420, 16 bytes long.
 Data: <&#160;^&#133;I&#137;           > A0 5E 85 49 89 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000289498522E0, 16 bytes long.
 Data: <x^&#133;I&#137;           > 78 5E 85 49 89 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000028949852290, 16 bytes long.
 Data: <P^&#133;I&#137;           > 50 5E 85 49 89 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000028949852100, 16 bytes long.
 Data: <&#160; &#133;I&#137;           > A0 00 85 49 89 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000289498500A0, 40 bytes long.
 Data: < !&#133;I&#137;   0 &#132;I&#137;   > 00 21 85 49 89 02 00 00 30 8D 84 49 89 02 00 00 
{267} normal block at 0x00000289498520B0, 16 bytes long.
 Data: <0^&#133;I&#137;           > 30 5E 85 49 89 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000028949851FC0, 16 bytes long.
 Data: < ^&#133;I&#137;           > 08 5E 85 49 89 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002894984E4F0, 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 0x0000028949852060, 16 bytes long.
 Data: <&#224;]&#133;I&#137;           > E0 5D 85 49 89 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000028949855DE0, 992 bytes long.
 Data: <` &#133;I&#137;   &#240;&#228;&#132;I&#137;   > 60 20 85 49 89 02 00 00 F0 E4 84 49 89 02 00 00 
{99} normal block at 0x000002894984E190, 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 0x0000028949852150, 16 bytes long.
 Data: <P&#255;&#132;I&#137;           > 50 FF 84 49 89 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x000002894984FF50, 40 bytes long.
 Data: <P!&#133;I&#137;    &#225;&#132;I&#137;   > 50 21 85 49 89 02 00 00 90 E1 84 49 89 02 00 00 
{76} normal block at 0x0000028949851D90, 16 bytes long.
 Data: < &#234;&#234;k&#246;           > 80 EA EA 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000028949852AB0, 16 bytes long.
 Data: <@&#233;&#234;k&#246;           > 40 E9 EA 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000028949852600, 16 bytes long.
 Data: <&#248;W&#231;k&#246;           > F8 57 E7 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000028949852790, 16 bytes long.
 Data: <&#216;W&#231;k&#246;           > D8 57 E7 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000028949852CE0, 16 bytes long.
 Data: <P &#231;k&#246;           > 50 04 E7 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000028949852380, 16 bytes long.
 Data: <0 &#231;k&#246;           > 30 04 E7 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000028949852B00, 16 bytes long.
 Data: <&#224; &#231;k&#246;           > E0 02 E7 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000028949852740, 16 bytes long.
 Data: <  &#231;k&#246;           > 10 04 E7 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000028949851DE0, 16 bytes long.
 Data: <p &#231;k&#246;           > 70 04 E7 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000028949852010, 16 bytes long.
 Data: < &#192;&#229;k&#246;           > 18 C0 E5 6B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra