Task 38667857

Name test_117-GPUGRID_TEST_ATM_4STEP_20261023-1-4-RND5359_1
Workunit 31594607
Created 25 Oct 2026, 9:43:39 UTC
Sent 25 Oct 2026, 9:43:44 UTC
Report deadline 30 Oct 2026, 9:43:44 UTC
Received 25 Oct 2026, 11:26:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 590887
Run time 38 min 15 sec
CPU time 34 min
Validate state Valid
Credit 60,000.00
Device peak FLOPS 11,977.76 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 671.33 MB
Peak swap size 5.28 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
05:49:50 (27668): wrapper (7.9.26016): starting
05:49:50 (27668): 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
05:49:52 (27668): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:49:52 (27668): 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 'E:\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 'E:\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
06:25:52 (27668): C:/Windows/system32/cmd.exe exited; CPU time 2040.343750
06:25:52 (27668): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 34945929 bytes.
Dumping objects ->
{3835286} normal block at 0x000001BDA272E4A0, 48 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x000001BDA272EBA0, 48 bytes long.
 Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835264} normal block at 0x000001BDA272ED60, 48 bytes long.
 Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835253} normal block at 0x000001BDA08D57D0, 48 bytes long.
 Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835242} normal block at 0x000001BDA08D5760, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{3835211} normal block at 0x000001BDA2779E10, 64 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835200} normal block at 0x000001BDA093BFB0, 141 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) : {3835197} normal block at 0x000001BDA08CE6C0, 8 bytes long.
 Data: <  &#227;&#160;&#189;   > 00 00 E3 A0 BD 01 00 00 
{3834570} normal block at 0x000001BDA093BD40, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001BDA08CE440, 8 bytes long.
 Data: <@&#234;&#154;&#160;&#189;   > 40 EA 9A A0 BD 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001BDA08D2910, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001BDA08C6F30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001BDA08D6FF0, 16 bytes long.
 Data: < w &#160;&#189;           > 98 77 8D A0 BD 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001BDA08D66E0, 16 bytes long.
 Data: <pw &#160;&#189;           > 70 77 8D A0 BD 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001BDA08D0EA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001BDA08D6D70, 16 bytes long.
 Data: <Hw &#160;&#189;           > 48 77 8D A0 BD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BDA08D6960, 16 bytes long.
 Data: < w &#160;&#189;           > 20 77 8D A0 BD 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001BDA08D6D20, 16 bytes long.
 Data: <&#248;v &#160;&#189;           > F8 76 8D A0 BD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BDA08D6FA0, 16 bytes long.
 Data: <&#208;v &#160;&#189;           > D0 76 8D A0 BD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BDA08D5BC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001BDA08D6B40, 16 bytes long.
 Data: <(&#255;&#140;&#160;&#189;           > 28 FF 8C A0 BD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BDA08D0CC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001BDA08D6780, 16 bytes long.
 Data: < &#255;&#140;&#160;&#189;           > 00 FF 8C A0 BD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BDA08D6EB0, 16 bytes long.
 Data: <&#216;&#254;&#140;&#160;&#189;           > D8 FE 8C A0 BD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BDA08D6F50, 16 bytes long.
 Data: <&#176;&#254;&#140;&#160;&#189;           > B0 FE 8C A0 BD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BDA08D69B0, 16 bytes long.
 Data: < &#254;&#140;&#160;&#189;           > 88 FE 8C A0 BD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BDA08D6870, 16 bytes long.
 Data: <`&#254;&#140;&#160;&#189;           > 60 FE 8C A0 BD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BDA08D7310, 16 bytes long.
 Data: <8&#254;&#140;&#160;&#189;           > 38 FE 8C A0 BD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BDA08D0300, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001BDA08D6730, 16 bytes long.
 Data: < &#254;&#140;&#160;&#189;           > 10 FE 8C A0 BD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BDA08CFE10, 320 bytes long.
 Data: <0g &#160;&#189;      &#160;&#189;   > 30 67 8D A0 BD 01 00 00 00 03 8D A0 BD 01 00 00 
{276} normal block at 0x000001BDA08D68C0, 16 bytes long.
 Data: <&#176;v &#160;&#189;           > B0 76 8D A0 BD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BDA08D6F00, 16 bytes long.
 Data: < v &#160;&#189;           > 88 76 8D A0 BD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BDA08D02A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001BDA08D73B0, 16 bytes long.
 Data: <`v &#160;&#189;           > 60 76 8D A0 BD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BDA08D0E40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001BDA08D6CD0, 16 bytes long.
 Data: <&#168;u &#160;&#189;           > A8 75 8D A0 BD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BDA08D6AF0, 16 bytes long.
 Data: < u &#160;&#189;           > 80 75 8D A0 BD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BDA08D72C0, 16 bytes long.
 Data: <Xu &#160;&#189;           > 58 75 8D A0 BD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BDA08D6690, 16 bytes long.
 Data: <0u &#160;&#189;           > 30 75 8D A0 BD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BDA08D7270, 16 bytes long.
 Data: < u &#160;&#189;           > 08 75 8D A0 BD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BDA08D6820, 16 bytes long.
 Data: <&#224;t &#160;&#189;           > E0 74 8D A0 BD 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BDA08D6550, 16 bytes long.
 Data: <P[ &#160;&#189;           > 50 5B 8D A0 BD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BDA08D5B50, 40 bytes long.
 Data: <Pe &#160;&#189;    &#158;w&#162;&#189;   > 50 65 8D A0 BD 01 00 00 10 9E 77 A2 BD 01 00 00 
{262} normal block at 0x000001BDA08D6E60, 16 bytes long.
 Data: <&#192;t &#160;&#189;           > C0 74 8D A0 BD 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BDA08D6A50, 16 bytes long.
 Data: < t &#160;&#189;           > 98 74 8D A0 BD 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001BDA08D05A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001BDA08D6500, 16 bytes long.
 Data: <pt &#160;&#189;           > 70 74 8D A0 BD 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001BDA08D7470, 992 bytes long.
 Data: < e &#160;&#189;   &#160;  &#160;&#189;   > 00 65 8D A0 BD 01 00 00 A0 05 8D A0 BD 01 00 00 
{94} normal block at 0x000001BDA08D09C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001BDA08CE030, 16 bytes long.
 Data: <&#160;\ &#160;&#189;           > A0 5C 8D A0 BD 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001BDA08D5CA0, 40 bytes long.
 Data: <0&#224;&#140;&#160;&#189;   &#192;	 &#160;&#189;   > 30 E0 8C A0 BD 01 00 00 C0 09 8D A0 BD 01 00 00 
{71} normal block at 0x000001BDA08CE170, 16 bytes long.
 Data: < &#234;&#155;&#216;&#246;           > 80 EA 9B D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001BDA08CE710, 16 bytes long.
 Data: <@&#233;&#155;&#216;&#246;           > 40 E9 9B D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001BDA08CE620, 16 bytes long.
 Data: <&#248;W &#216;&#246;           > F8 57 98 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001BDA08CDBD0, 16 bytes long.
 Data: <&#216;W &#216;&#246;           > D8 57 98 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001BDA08CE5D0, 16 bytes long.
 Data: <P  &#216;&#246;           > 50 04 98 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001BDA08CE670, 16 bytes long.
 Data: <0  &#216;&#246;           > 30 04 98 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BDA08CE3A0, 16 bytes long.
 Data: <&#224;  &#216;&#246;           > E0 02 98 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BDA08CDB80, 16 bytes long.
 Data: <   &#216;&#246;           > 10 04 98 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BDA08CE850, 16 bytes long.
 Data: <p  &#216;&#246;           > 70 04 98 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BDA08CE530, 16 bytes long.
 Data: < &#192;&#150;&#216;&#246;           > 18 C0 96 D8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra