Task 38661460

Name test_848-GPUGRID_TEST_ATM_40STEP_20261023-7-40-RND2410_0
Workunit 31604875
Created 24 Oct 2026, 15:48:08 UTC
Sent 24 Oct 2026, 15:50:16 UTC
Report deadline 29 Oct 2026, 15:50:16 UTC
Received 24 Oct 2026, 16:38:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 582876
Run time 23 min 25 sec
CPU time 21 min 21 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 33,165.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 718.47 MB
Peak swap size 8.47 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:12:24 (13556): wrapper (7.9.26016): starting
18:12:24 (13556): 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
18:12:25 (13556): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:12:25 (13556): 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 'D:\ProgramData\BOINC\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 'D:\ProgramData\BOINC\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
18:34:00 (13556): C:/Windows/system32/cmd.exe exited; CPU time 1281.828125
18:34:00 (13556): 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: 20231273 bytes.
Dumping objects ->
{3835278} normal block at 0x000001E572335EE0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835267} normal block at 0x000001E5705B6960, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835256} normal block at 0x000001E5705B6810, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835245} normal block at 0x000001E5705B6730, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x000001E5705B6650, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835203} normal block at 0x000001E5722DBB70, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x000001E5722F0CB0, 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) : {3835189} normal block at 0x000001E5705ACE40, 8 bytes long.
 Data: <  Vp&#229;   > 00 00 56 70 E5 01 00 00 
{3834567} normal block at 0x000001E5722F0890, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833962} normal block at 0x000001E5705AD660, 8 bytes long.
 Data: <0&#253;.r&#229;   > 30 FD 2E 72 E5 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001E5705B0B10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E57059F6F0, 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 0x000001E5705B75F0, 16 bytes long.
 Data: <8~[p&#229;           > 38 7E 5B 70 E5 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E5705B7550, 16 bytes long.
 Data: < ~[p&#229;           > 10 7E 5B 70 E5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E5705AF140, 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 0x000001E5705B7320, 16 bytes long.
 Data: <&#232;}[p&#229;           > E8 7D 5B 70 E5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E5705B7140, 16 bytes long.
 Data: <&#192;}[p&#229;           > C0 7D 5B 70 E5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E5705B7AA0, 16 bytes long.
 Data: < }[p&#229;           > 98 7D 5B 70 E5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E5705B6CE0, 16 bytes long.
 Data: <p}[p&#229;           > 70 7D 5B 70 E5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E5705B6420, 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 0x000001E5705B7A50, 16 bytes long.
 Data: < &#177;Yp&#229;           > 18 B1 59 70 E5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E5705AF680, 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 0x000001E5705B78C0, 16 bytes long.
 Data: <&#240;&#176;Yp&#229;           > F0 B0 59 70 E5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E5705B77D0, 16 bytes long.
 Data: <&#200;&#176;Yp&#229;           > C8 B0 59 70 E5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E5705B7910, 16 bytes long.
 Data: <&#160;&#176;Yp&#229;           > A0 B0 59 70 E5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E5705B73C0, 16 bytes long.
 Data: <x&#176;Yp&#229;           > 78 B0 59 70 E5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E5705B70A0, 16 bytes long.
 Data: <P&#176;Yp&#229;           > 50 B0 59 70 E5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E5705B7870, 16 bytes long.
 Data: <(&#176;Yp&#229;           > 28 B0 59 70 E5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E5705AEC00, 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 0x000001E5705B6C90, 16 bytes long.
 Data: < &#176;Yp&#229;           > 00 B0 59 70 E5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E57059B000, 320 bytes long.
 Data: < l[p&#229;    &#236;Zp&#229;   > 90 6C 5B 70 E5 01 00 00 00 EC 5A 70 E5 01 00 00 
{274} normal block at 0x000001E5705B6E70, 16 bytes long.
 Data: <P}[p&#229;           > 50 7D 5B 70 E5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E5705B6F10, 16 bytes long.
 Data: <(}[p&#229;           > 28 7D 5B 70 E5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E5705AF2C0, 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 0x000001E5705B7500, 16 bytes long.
 Data: < }[p&#229;           > 00 7D 5B 70 E5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E5705AF740, 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 0x000001E5705B74B0, 16 bytes long.
 Data: <H|[p&#229;           > 48 7C 5B 70 E5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E5705B75A0, 16 bytes long.
 Data: < |[p&#229;           > 20 7C 5B 70 E5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E5705B7780, 16 bytes long.
 Data: <&#248;{[p&#229;           > F8 7B 5B 70 E5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E5705B7280, 16 bytes long.
 Data: <&#208;{[p&#229;           > D0 7B 5B 70 E5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E5705B79B0, 16 bytes long.
 Data: <&#168;{[p&#229;           > A8 7B 5B 70 E5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E5705B7A00, 16 bytes long.
 Data: < {[p&#229;           > 80 7B 5B 70 E5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E5705B6F60, 16 bytes long.
 Data: <@c[p&#229;           > 40 63 5B 70 E5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E5705B6340, 40 bytes long.
 Data: <`o[p&#229;   p&#187;-r&#229;   > 60 6F 5B 70 E5 01 00 00 70 BB 2D 72 E5 01 00 00 
{260} normal block at 0x000001E5705B7820, 16 bytes long.
 Data: <`{[p&#229;           > 60 7B 5B 70 E5 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E5705B76E0, 16 bytes long.
 Data: <8{[p&#229;           > 38 7B 5B 70 E5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E5705AF0E0, 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 0x000001E5705B7230, 16 bytes long.
 Data: < {[p&#229;           > 10 7B 5B 70 E5 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E5705B7B10, 992 bytes long.
 Data: <0r[p&#229;   &#224;&#240;Zp&#229;   > 30 72 5B 70 E5 01 00 00 E0 F0 5A 70 E5 01 00 00 
{92} normal block at 0x000001E5705AF020, 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 0x000001E5705AD070, 16 bytes long.
 Data: <P&#233;Yp&#229;           > 50 E9 59 70 E5 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001E57059E950, 40 bytes long.
 Data: <p&#208;Zp&#229;    &#240;Zp&#229;   > 70 D0 5A 70 E5 01 00 00 20 F0 5A 70 E5 01 00 00 
{69} normal block at 0x000001E5705AD1B0, 16 bytes long.
 Data: < &#234;J&#170;&#246;           > 80 EA 4A AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E5705AD200, 16 bytes long.
 Data: <@&#233;J&#170;&#246;           > 40 E9 4A AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E5705AD4D0, 16 bytes long.
 Data: <&#248;WG&#170;&#246;           > F8 57 47 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E5705AD750, 16 bytes long.
 Data: <&#216;WG&#170;&#246;           > D8 57 47 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E5705AD340, 16 bytes long.
 Data: <P G&#170;&#246;           > 50 04 47 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E5705ACDA0, 16 bytes long.
 Data: <0 G&#170;&#246;           > 30 04 47 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E5705AD610, 16 bytes long.
 Data: <&#224; G&#170;&#246;           > E0 02 47 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E5705AD5C0, 16 bytes long.
 Data: <  G&#170;&#246;           > 10 04 47 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E5705AD160, 16 bytes long.
 Data: <p G&#170;&#246;           > 70 04 47 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E5705AD250, 16 bytes long.
 Data: < &#192;E&#170;&#246;           > 18 C0 45 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra