Task 38685828

Name test_827-GPUGRID_TEST_ATM_40STEP_20261023-27-40-RND2394_0
Workunit 31627282
Created 27 Oct 2026, 23:10:50 UTC
Sent 27 Oct 2026, 23:10:54 UTC
Report deadline 1 Nov 2026, 23:10:54 UTC
Received 27 Oct 2026, 23:57:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646098
Run time 44 min 38 sec
CPU time 40 min 47 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 21,607.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 733.02 MB
Peak swap size 8.47 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
17:13:18 (29436): wrapper (7.9.26016): starting
17:13:18 (29436): 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
17:13:20 (29436): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:13:20 (29436): 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\19\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\19\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
17:56:25 (29436): C:/Windows/system32/cmd.exe exited; CPU time 2447.890625
17:56:25 (29436): 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: 61017281 bytes.
Dumping objects ->
{3835483} normal block at 0x0000018D10CFD0D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835472} normal block at 0x0000018D0EE74B30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835461} normal block at 0x0000018D0EE74970, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835450} normal block at 0x0000018D0EE746D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835439} normal block at 0x0000018D0EE745F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835408} normal block at 0x0000018D10D45300, 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) : {3835395} normal block at 0x0000018D0EE71310, 8 bytes long.
 Data: <  G     > 00 00 47 0F 8D 01 00 00 
{3833957} normal block at 0x0000018D0EE71450, 8 bytes long.
 Data: < +&#221;     > 90 2B DD 10 8D 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000018D0EE66E90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000018D0EE60090, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000018D0EE759E0, 16 bytes long.
 Data: < d&#231;             > 08 64 E7 0E 8D 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018D0EE75990, 16 bytes long.
 Data: <&#224;c&#231;             > E0 63 E7 0E 8D 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018D0EE70480, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000018D0EE752B0, 16 bytes long.
 Data: <&#184;c&#231;             > B8 63 E7 0E 8D 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018D0EE754E0, 16 bytes long.
 Data: < c&#231;             > 90 63 E7 0E 8D 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018D0EE75260, 16 bytes long.
 Data: <hc&#231;             > 68 63 E7 0E 8D 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018D0EE76070, 16 bytes long.
 Data: <@c&#231;             > 40 63 E7 0E 8D 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018D0EE74C10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000018D0EE76020, 16 bytes long.
 Data: < 	&#230;             > 88 09 E6 0E 8D 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018D0EE6F8E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000018D0EE75210, 16 bytes long.
 Data: <`	&#230;             > 60 09 E6 0E 8D 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018D0EE75A30, 16 bytes long.
 Data: <8	&#230;             > 38 09 E6 0E 8D 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018D0EE75F30, 16 bytes long.
 Data: < 	&#230;             > 10 09 E6 0E 8D 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018D0EE75710, 16 bytes long.
 Data: <&#232; &#230;             > E8 08 E6 0E 8D 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018D0EE75EE0, 16 bytes long.
 Data: <&#192; &#230;             > C0 08 E6 0E 8D 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018D0EE75C10, 16 bytes long.
 Data: <  &#230;             > 98 08 E6 0E 8D 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018D0EE70240, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000018D0EE75E90, 16 bytes long.
 Data: <p &#230;             > 70 08 E6 0E 8D 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018D0EE60870, 320 bytes long.
 Data: < ^&#231;     @ &#231;     > 90 5E E7 0E 8D 01 00 00 40 02 E7 0E 8D 01 00 00 
{274} normal block at 0x0000018D0EE75D50, 16 bytes long.
 Data: < c&#231;             > 20 63 E7 0E 8D 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018D0EE75490, 16 bytes long.
 Data: <&#248;b&#231;             > F8 62 E7 0E 8D 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018D0EE6F640, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000018D0EE75DF0, 16 bytes long.
 Data: <&#208;b&#231;             > D0 62 E7 0E 8D 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018D0EE6FFA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000018D0EE75C60, 16 bytes long.
 Data: < b&#231;             > 18 62 E7 0E 8D 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018D0EE75E40, 16 bytes long.
 Data: <&#240;a&#231;             > F0 61 E7 0E 8D 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018D0EE75F80, 16 bytes long.
 Data: <&#200;a&#231;             > C8 61 E7 0E 8D 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018D0EE75FD0, 16 bytes long.
 Data: <&#160;a&#231;             > A0 61 E7 0E 8D 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018D0EE75AD0, 16 bytes long.
 Data: <xa&#231;             > 78 61 E7 0E 8D 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018D0EE75DA0, 16 bytes long.
 Data: <Pa&#231;             > 50 61 E7 0E 8D 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018D0EE751C0, 16 bytes long.
 Data: <PJ&#231;             > 50 4A E7 0E 8D 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018D0EE74A50, 40 bytes long.
 Data: <&#192;Q&#231;      S&#212;     > C0 51 E7 0E 8D 01 00 00 00 53 D4 10 8D 01 00 00 
{260} normal block at 0x0000018D0EE75120, 16 bytes long.
 Data: <0a&#231;             > 30 61 E7 0E 8D 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018D0EE75170, 16 bytes long.
 Data: < a&#231;             > 08 61 E7 0E 8D 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000018D0EE6FA60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000018D0EE75BC0, 16 bytes long.
 Data: <&#224;`&#231;             > E0 60 E7 0E 8D 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000018D0EE760E0, 992 bytes long.
 Data: <&#192;[&#231;     `&#250;&#230;     > C0 5B E7 0E 8D 01 00 00 60 FA E6 0E 8D 01 00 00 
{92} normal block at 0x0000018D0EE6F820, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000018D0EE70820, 16 bytes long.
 Data: <@&#215;&#229;             > 40 D7 E5 0E 8D 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000018D0EE5D740, 40 bytes long.
 Data: <  &#231;      &#248;&#230;     > 20 08 E7 0E 8D 01 00 00 20 F8 E6 0E 8D 01 00 00 
{69} normal block at 0x0000018D0EE70B90, 16 bytes long.
 Data: < &#234;&#173;`&#246;           > 80 EA AD 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018D0EE71130, 16 bytes long.
 Data: <@&#233;&#173;`&#246;           > 40 E9 AD 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018D0EE70C80, 16 bytes long.
 Data: <&#248;W&#170;`&#246;           > F8 57 AA 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018D0EE71540, 16 bytes long.
 Data: <&#216;W&#170;`&#246;           > D8 57 AA 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018D0EE70A00, 16 bytes long.
 Data: <P &#170;`&#246;           > 50 04 AA 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018D0EE712C0, 16 bytes long.
 Data: <0 &#170;`&#246;           > 30 04 AA 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018D0EE70B40, 16 bytes long.
 Data: <&#224; &#170;`&#246;           > E0 02 AA 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018D0EE705F0, 16 bytes long.
 Data: <  &#170;`&#246;           > 10 04 AA 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018D0EE70D70, 16 bytes long.
 Data: <p &#170;`&#246;           > 70 04 AA 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000018D0EE708C0, 16 bytes long.
 Data: < &#192;&#168;`&#246;           > 18 C0 A8 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra