Task 38675233

Name test_79-GPUGRID_TEST_ATM_40STEP_20261023-29-40-RND2789_0
Workunit 31617216
Created 26 Oct 2026, 7:40:57 UTC
Sent 26 Oct 2026, 7:41:01 UTC
Report deadline 31 Oct 2026, 7:41:01 UTC
Received 27 Oct 2026, 2:01:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 644440
Run time 1 hours 2 min 36 sec
CPU time 1 hours 2 min 36 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 8,090.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 746.95 MB
Peak swap size 12.90 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
05:31:40 (36476): wrapper (7.9.26016): starting
05:31:40 (36476): 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
05:31:41 (36476): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:31:41 (36476): 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\32\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\32\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
06:34:46 (36476): C:/Windows/system32/cmd.exe exited; CPU time 3756.328125
06:34:46 (36476): 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: 107792579 bytes.
Dumping objects ->
{3835512} normal block at 0x0000021F93C10C30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835501} normal block at 0x0000021F91D88230, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835490} normal block at 0x0000021F91D881C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835479} normal block at 0x0000021F91D88150, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835468} normal block at 0x0000021F91D880E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835437} normal block at 0x0000021F93C5F5E0, 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) : {3835424} normal block at 0x0000021F91D80870, 8 bytes long.
 Data: <  %&#146;    > 00 00 25 92 1F 02 00 00 
{3833965} normal block at 0x0000021F91D7FD80, 8 bytes long.
 Data: < &#220;&#198;&#147;    > 00 DC C6 93 1F 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000021F91D76FD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000021F91D78100, 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 0x0000021F91D88B80, 16 bytes long.
 Data: <&#248;&#154;&#216;&#145;            > F8 9A D8 91 1F 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000021F91D88FE0, 16 bytes long.
 Data: <&#208;&#154;&#216;&#145;            > D0 9A D8 91 1F 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000021F91D824F0, 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 0x0000021F91D89620, 16 bytes long.
 Data: <&#168;&#154;&#216;&#145;            > A8 9A D8 91 1F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021F91D89260, 16 bytes long.
 Data: < &#154;&#216;&#145;            > 80 9A D8 91 1F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021F91D88860, 16 bytes long.
 Data: <X&#154;&#216;&#145;            > 58 9A D8 91 1F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021F91D89350, 16 bytes long.
 Data: <0&#154;&#216;&#145;            > 30 9A D8 91 1F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021F91D88380, 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 0x0000021F91D88D10, 16 bytes long.
 Data: <X&#196;&#214;&#145;            > 58 C4 D6 91 1F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021F91D81BF0, 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 0x0000021F91D89440, 16 bytes long.
 Data: <0&#196;&#214;&#145;            > 30 C4 D6 91 1F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021F91D89580, 16 bytes long.
 Data: < &#196;&#214;&#145;            > 08 C4 D6 91 1F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021F91D88AE0, 16 bytes long.
 Data: <&#224;&#195;&#214;&#145;            > E0 C3 D6 91 1F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021F91D89670, 16 bytes long.
 Data: <&#184;&#195;&#214;&#145;            > B8 C3 D6 91 1F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021F91D89530, 16 bytes long.
 Data: < &#195;&#214;&#145;            > 90 C3 D6 91 1F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021F91D88A40, 16 bytes long.
 Data: <h&#195;&#214;&#145;            > 68 C3 D6 91 1F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021F91D82910, 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 0x0000021F91D89210, 16 bytes long.
 Data: <@&#195;&#214;&#145;            > 40 C3 D6 91 1F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021F91D6C340, 320 bytes long.
 Data: < &#146;&#216;&#145;     )&#216;&#145;    > 10 92 D8 91 1F 02 00 00 10 29 D8 91 1F 02 00 00 
{278} normal block at 0x0000021F91D88A90, 16 bytes long.
 Data: < &#154;&#216;&#145;            > 10 9A D8 91 1F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021F91D88C70, 16 bytes long.
 Data: <&#232; &#216;&#145;            > E8 99 D8 91 1F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021F91D81FB0, 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 0x0000021F91D88F90, 16 bytes long.
 Data: <&#192; &#216;&#145;            > C0 99 D8 91 1F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021F91D82070, 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 0x0000021F91D88C20, 16 bytes long.
 Data: <  &#216;&#145;            > 08 99 D8 91 1F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021F91D893A0, 16 bytes long.
 Data: <&#224; &#216;&#145;            > E0 98 D8 91 1F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021F91D88E50, 16 bytes long.
 Data: <&#184; &#216;&#145;            > B8 98 D8 91 1F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021F91D88E00, 16 bytes long.
 Data: <  &#216;&#145;            > 90 98 D8 91 1F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021F91D88810, 16 bytes long.
 Data: <h &#216;&#145;            > 68 98 D8 91 1F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021F91D88F40, 16 bytes long.
 Data: <@ &#216;&#145;            > 40 98 D8 91 1F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021F91D894E0, 16 bytes long.
 Data: <&#160;&#130;&#216;&#145;            > A0 82 D8 91 1F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021F91D882A0, 40 bytes long.
 Data: <&#224;&#148;&#216;&#145;    &#224;&#245;&#197;&#147;    > E0 94 D8 91 1F 02 00 00 E0 F5 C5 93 1F 02 00 00 
{264} normal block at 0x0000021F91D89760, 16 bytes long.
 Data: <  &#216;&#145;            > 20 98 D8 91 1F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021F91D89300, 16 bytes long.
 Data: <&#248;&#151;&#216;&#145;            > F8 97 D8 91 1F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021F91D82490, 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 0x0000021F91D891C0, 16 bytes long.
 Data: <&#208;&#151;&#216;&#145;            > D0 97 D8 91 1F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021F91D897D0, 992 bytes long.
 Data: <&#192;&#145;&#216;&#145;     $&#216;&#145;    > C0 91 D8 91 1F 02 00 00 90 24 D8 91 1F 02 00 00 
{96} normal block at 0x0000021F91D81E30, 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 0x0000021F91D803C0, 16 bytes long.
 Data: <&#176;&#208;&#214;&#145;            > B0 D0 D6 91 1F 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000021F91D6D0B0, 40 bytes long.
 Data: <&#192; &#216;&#145;    0 &#216;&#145;    > C0 03 D8 91 1F 02 00 00 30 1E D8 91 1F 02 00 00 
{73} normal block at 0x0000021F91D80140, 16 bytes long.
 Data: < &#234;S&#134;&#246;           > 80 EA 53 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000021F91D7FE20, 16 bytes long.
 Data: <@&#233;S&#134;&#246;           > 40 E9 53 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000021F91D7F920, 16 bytes long.
 Data: <&#248;WP&#134;&#246;           > F8 57 50 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000021F91D80500, 16 bytes long.
 Data: <&#216;WP&#134;&#246;           > D8 57 50 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021F91D7FD30, 16 bytes long.
 Data: <P P&#134;&#246;           > 50 04 50 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021F91D805F0, 16 bytes long.
 Data: <0 P&#134;&#246;           > 30 04 50 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021F91D7FBA0, 16 bytes long.
 Data: <&#224; P&#134;&#246;           > E0 02 50 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021F91D80730, 16 bytes long.
 Data: <  P&#134;&#246;           > 10 04 50 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021F91D805A0, 16 bytes long.
 Data: <p P&#134;&#246;           > 70 04 50 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021F91D7FB00, 16 bytes long.
 Data: < &#192;N&#134;&#246;           > 18 C0 4E 86 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra