Task 38686400

Name test_174-GPUGRID_TEST_ATM_40STEP_20261023-32-40-RND7413_0
Workunit 31627833
Created 28 Oct 2026, 2:17:42 UTC
Sent 28 Oct 2026, 2:17:48 UTC
Report deadline 2 Nov 2026, 2:17:48 UTC
Received 28 Oct 2026, 3:36:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 163955
Run time 19 min 43 sec
CPU time 16 min 26 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 723.26 MB
Peak swap size 8.43 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
04:17:25 (26788): wrapper (7.9.26016): starting
04:17:25 (26788): 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
04:17:26 (26788): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:17:26 (26788): 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 'G:\PROGRAM1\BOINC\DATA\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 'G:\PROGRAM1\BOINC\DATA\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
04:36:35 (26788): C:/Windows/system32/cmd.exe exited; CPU time 986.281250
04:36:35 (26788): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 20656273 bytes.
Dumping objects ->
{3835289} normal block at 0x0000019BF546D0A0, 48 bytes long.
 Data: <PATH=G:\PROGRAM1> 50 41 54 48 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835278} normal block at 0x0000019BF546D420, 48 bytes long.
 Data: <HOME=G:\PROGRAM1> 48 4F 4D 45 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835267} normal block at 0x0000019BF36F4D70, 48 bytes long.
 Data: <TMP=G:\PROGRAM1\> 54 4D 50 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 5C 
{3835256} normal block at 0x0000019BF36F4C90, 48 bytes long.
 Data: <TEMP=G:\PROGRAM1> 54 45 4D 50 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835245} normal block at 0x0000019BF36F4C20, 48 bytes long.
 Data: <TMPDIR=G:\PROGRA> 54 4D 50 44 49 52 3D 47 3A 5C 50 52 4F 47 52 41 
{3835214} normal block at 0x0000019BF54B6310, 64 bytes long.
 Data: <PATH=G:\PROGRAM1> 50 41 54 48 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835203} normal block at 0x0000019BF54CEC90, 102 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) : {3835200} normal block at 0x0000019BF36ED4E0, 8 bytes long.
 Data: <  l&#243;&#155;   > 00 00 6C F3 9B 01 00 00 
{3834573} normal block at 0x0000019BF54CEA80, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x0000019BF36EDB20, 8 bytes long.
 Data: <0FT&#245;&#155;   > 30 46 54 F5 9B 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000019BF36F1AA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000019BF36E6AA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x0000019BF36F5AD0, 16 bytes long.
 Data: <&#200;lo&#243;&#155;           > C8 6C 6F F3 9B 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000019BF36F6430, 16 bytes long.
 Data: <&#160;lo&#243;&#155;           > A0 6C 6F F3 9B 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000019BF36EF3D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x0000019BF36F6610, 16 bytes long.
 Data: <xlo&#243;&#155;           > 78 6C 6F F3 9B 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000019BF36F6570, 16 bytes long.
 Data: <Plo&#243;&#155;           > 50 6C 6F F3 9B 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019BF36F66B0, 16 bytes long.
 Data: <(lo&#243;&#155;           > 28 6C 6F F3 9B 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019BF36F67A0, 16 bytes long.
 Data: < lo&#243;&#155;           > 00 6C 6F F3 9B 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019BF36F4DE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000019BF36F5A80, 16 bytes long.
 Data: < &#147;n&#243;&#155;           > 88 93 6E F3 9B 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019BF36F0030, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x0000019BF36F62A0, 16 bytes long.
 Data: <`&#147;n&#243;&#155;           > 60 93 6E F3 9B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000019BF36F5CB0, 16 bytes long.
 Data: <8&#147;n&#243;&#155;           > 38 93 6E F3 9B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019BF36F5FD0, 16 bytes long.
 Data: < &#147;n&#243;&#155;           > 10 93 6E F3 9B 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019BF36F6340, 16 bytes long.
 Data: <&#232;&#146;n&#243;&#155;           > E8 92 6E F3 9B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019BF36F6750, 16 bytes long.
 Data: <&#192;&#146;n&#243;&#155;           > C0 92 6E F3 9B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019BF36F5EE0, 16 bytes long.
 Data: < &#146;n&#243;&#155;           > 98 92 6E F3 9B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019BF36EF4F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x0000019BF36F6700, 16 bytes long.
 Data: <p&#146;n&#243;&#155;           > 70 92 6E F3 9B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019BF36E9270, 320 bytes long.
 Data: < go&#243;&#155;   &#240;&#244;n&#243;&#155;   > 00 67 6F F3 9B 01 00 00 F0 F4 6E F3 9B 01 00 00 
{278} normal block at 0x0000019BF36F6930, 16 bytes long.
 Data: <&#224;ko&#243;&#155;           > E0 6B 6F F3 9B 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019BF36F61B0, 16 bytes long.
 Data: <&#184;ko&#243;&#155;           > B8 6B 6F F3 9B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019BF36EF2B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x0000019BF36F6070, 16 bytes long.
 Data: < ko&#243;&#155;           > 90 6B 6F F3 9B 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019BF36EF370, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x0000019BF36F68E0, 16 bytes long.
 Data: <&#216;jo&#243;&#155;           > D8 6A 6F F3 9B 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019BF36F6890, 16 bytes long.
 Data: <&#176;jo&#243;&#155;           > B0 6A 6F F3 9B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019BF36F6840, 16 bytes long.
 Data: < jo&#243;&#155;           > 88 6A 6F F3 9B 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019BF36F65C0, 16 bytes long.
 Data: <`jo&#243;&#155;           > 60 6A 6F F3 9B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019BF36F5A30, 16 bytes long.
 Data: <8jo&#243;&#155;           > 38 6A 6F F3 9B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019BF36F5DA0, 16 bytes long.
 Data: < jo&#243;&#155;           > 10 6A 6F F3 9B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019BF36F5C60, 16 bytes long.
 Data: <&#160;Oo&#243;&#155;           > A0 4F 6F F3 9B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019BF36F4FA0, 40 bytes long.
 Data: <`\o&#243;&#155;    cK&#245;&#155;   > 60 5C 6F F3 9B 01 00 00 10 63 4B F5 9B 01 00 00 
{264} normal block at 0x0000019BF36F5E90, 16 bytes long.
 Data: <&#240;io&#243;&#155;           > F0 69 6F F3 9B 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019BF36F63E0, 16 bytes long.
 Data: <&#200;io&#243;&#155;           > C8 69 6F F3 9B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019BF36EFF10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x0000019BF36F6390, 16 bytes long.
 Data: <&#160;io&#243;&#155;           > A0 69 6F F3 9B 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019BF36F69A0, 992 bytes long.
 Data: < co&#243;&#155;    &#255;n&#243;&#155;   > 90 63 6F F3 9B 01 00 00 10 FF 6E F3 9B 01 00 00 
{96} normal block at 0x0000019BF36EF250, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x0000019BF36EDE90, 16 bytes long.
 Data: < &#220;m&#243;&#155;           > 00 DC 6D F3 9B 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000019BF36DDC00, 40 bytes long.
 Data: < &#222;n&#243;&#155;   P&#242;n&#243;&#155;   > 90 DE 6E F3 9B 01 00 00 50 F2 6E F3 9B 01 00 00 
{73} normal block at 0x0000019BF36EDF30, 16 bytes long.
 Data: < &#234;&#245;7&#246;           > 80 EA F5 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000019BF36EE160, 16 bytes long.
 Data: <@&#233;&#245;7&#246;           > 40 E9 F5 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000019BF36EE340, 16 bytes long.
 Data: <&#248;W&#242;7&#246;           > F8 57 F2 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000019BF36EE200, 16 bytes long.
 Data: <&#216;W&#242;7&#246;           > D8 57 F2 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000019BF36EDC10, 16 bytes long.
 Data: <P &#242;7&#246;           > 50 04 F2 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019BF36ED9E0, 16 bytes long.
 Data: <0 &#242;7&#246;           > 30 04 F2 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019BF36ED940, 16 bytes long.
 Data: <&#224; &#242;7&#246;           > E0 02 F2 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019BF36EE430, 16 bytes long.
 Data: <  &#242;7&#246;           > 10 04 F2 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019BF36EDAD0, 16 bytes long.
 Data: <p &#242;7&#246;           > 70 04 F2 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019BF36ED580, 16 bytes long.
 Data: < &#192;&#240;7&#246;           > 18 C0 F0 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra