Task 38689268

Name test_530-GPUGRID_TEST_ATM_40STEP_20261023-32-40-RND0107_0
Workunit 31630537
Created 28 Oct 2026, 19:44:29 UTC
Sent 28 Oct 2026, 19:44:35 UTC
Report deadline 2 Nov 2026, 19:44:35 UTC
Received 28 Oct 2026, 20:41:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613730
Run time 27 min 57 sec
CPU time 26 min 6 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 58,709.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 743.74 MB
Peak swap size 10.02 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
21:14:04 (2928): wrapper (7.9.26016): starting
21:14:04 (2928): 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
21:14:05 (2928): Library/usr/bin/tar.exe exited; CPU time 0.015625
21:14:05 (2928): 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\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 'C:\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
21:40:52 (2928): C:/Windows/system32/cmd.exe exited; CPU time 1566.359375
21:40:52 (2928): 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: 33759027 bytes.
Dumping objects ->
{3835716} normal block at 0x00000221415CBDE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835705} normal block at 0x00000221415CB980, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835694} normal block at 0x00000221415CBEC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835683} normal block at 0x00000221415CC390, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835672} normal block at 0x00000221415CC160, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835641} normal block at 0x000002214332C830, 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) : {3835628} normal block at 0x00000221415A0590, 8 bytes long.
 Data: <  VA!   > 00 00 56 41 21 02 00 00 
{3833972} normal block at 0x00000221415A0810, 8 bytes long.
 Data: <&#240;e8C!   > F0 65 38 43 21 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002214159B770, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000022141594EC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x00000221415A8D90, 16 bytes long.
 Data: <X&#147;ZA!           > 58 93 5A 41 21 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000221415A8930, 16 bytes long.
 Data: <0&#147;ZA!           > 30 93 5A 41 21 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000221415A28D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x00000221415A87F0, 16 bytes long.
 Data: < &#147;ZA!           > 08 93 5A 41 21 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000221415A8C00, 16 bytes long.
 Data: <&#224;&#146;ZA!           > E0 92 5A 41 21 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000221415A8700, 16 bytes long.
 Data: <&#184;&#146;ZA!           > B8 92 5A 41 21 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000221415A81B0, 16 bytes long.
 Data: < &#146;ZA!           > 90 92 5A 41 21 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000221415A3C90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x00000221415A8BB0, 16 bytes long.
 Data: <X&#227;XA!           > 58 E3 58 41 21 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000221415A25D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x00000221415A8480, 16 bytes long.
 Data: <0&#227;XA!           > 30 E3 58 41 21 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000221415A8C50, 16 bytes long.
 Data: < &#227;XA!           > 08 E3 58 41 21 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000221415A8660, 16 bytes long.
 Data: <&#224;&#226;XA!           > E0 E2 58 41 21 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000221415A8430, 16 bytes long.
 Data: <&#184;&#226;XA!           > B8 E2 58 41 21 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000221415A8A70, 16 bytes long.
 Data: < &#226;XA!           > 90 E2 58 41 21 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000221415A83E0, 16 bytes long.
 Data: <h&#226;XA!           > 68 E2 58 41 21 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000221415A2810, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x00000221415A8390, 16 bytes long.
 Data: <@&#226;XA!           > 40 E2 58 41 21 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002214158E240, 320 bytes long.
 Data: <  ZA!    (ZA!   > 90 83 5A 41 21 02 00 00 10 28 5A 41 21 02 00 00 
{279} normal block at 0x00000221415A8980, 16 bytes long.
 Data: <p&#146;ZA!           > 70 92 5A 41 21 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000221415A84D0, 16 bytes long.
 Data: <H&#146;ZA!           > 48 92 5A 41 21 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000221415A2570, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x00000221415A8160, 16 bytes long.
 Data: < &#146;ZA!           > 20 92 5A 41 21 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000221415A20F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x00000221415A8070, 16 bytes long.
 Data: <h&#145;ZA!           > 68 91 5A 41 21 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000221415A8CF0, 16 bytes long.
 Data: <@&#145;ZA!           > 40 91 5A 41 21 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000221415A8110, 16 bytes long.
 Data: < &#145;ZA!           > 18 91 5A 41 21 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000221415A8570, 16 bytes long.
 Data: <&#240; ZA!           > F0 90 5A 41 21 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000221415A88E0, 16 bytes long.
 Data: <&#200; ZA!           > C8 90 5A 41 21 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000221415A8340, 16 bytes long.
 Data: <&#160; ZA!           > A0 90 5A 41 21 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000221415A80C0, 16 bytes long.
 Data: <&#160;?ZA!           > A0 3F 5A 41 21 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000221415A3FA0, 40 bytes long.
 Data: <&#192; ZA!   0&#200;2C!   > C0 80 5A 41 21 02 00 00 30 C8 32 43 21 02 00 00 
{265} normal block at 0x00000221415A82F0, 16 bytes long.
 Data: <  ZA!           > 80 90 5A 41 21 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000221415A8A20, 16 bytes long.
 Data: <X ZA!           > 58 90 5A 41 21 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000221415A2A50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x00000221415A8AC0, 16 bytes long.
 Data: <0 ZA!           > 30 90 5A 41 21 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000221415A9030, 992 bytes long.
 Data: <&#192;&#138;ZA!   P*ZA!   > C0 8A 5A 41 21 02 00 00 50 2A 5A 41 21 02 00 00 
{97} normal block at 0x00000221415A2BD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x00000221415A00E0, 16 bytes long.
 Data: <&#192;>ZA!           > C0 3E 5A 41 21 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x00000221415A3EC0, 40 bytes long.
 Data: <&#224; ZA!   &#208;+ZA!   > E0 00 5A 41 21 02 00 00 D0 2B 5A 41 21 02 00 00 
{74} normal block at 0x00000221415A0310, 16 bytes long.
 Data: < &#234;2 &#247;           > 80 EA 32 BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000221415A0450, 16 bytes long.
 Data: <@&#233;2 &#247;           > 40 E9 32 BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000221415A09A0, 16 bytes long.
 Data: <&#248;W/ &#247;           > F8 57 2F BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000221415A0860, 16 bytes long.
 Data: <&#216;W/ &#247;           > D8 57 2F BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000221415A0180, 16 bytes long.
 Data: <P / &#247;           > 50 04 2F BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002214159FEB0, 16 bytes long.
 Data: <0 / &#247;           > 30 04 2F BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002214159FD70, 16 bytes long.
 Data: <&#224; / &#247;           > E0 02 2F BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000221415A0360, 16 bytes long.
 Data: <  / &#247;           > 10 04 2F BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002214159FFF0, 16 bytes long.
 Data: <p / &#247;           > 70 04 2F BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000221415A0B30, 16 bytes long.
 Data: < &#192;- &#247;           > 18 C0 2D BD F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra