Task 38651136

Name test_89-GPUGRID_TEST_ATM_4STEP_20261023-2-4-RND3068_0
Workunit 31595573
Created 24 Oct 2026, 1:01:13 UTC
Sent 24 Oct 2026, 1:13:32 UTC
Report deadline 29 Oct 2026, 1:13:32 UTC
Received 24 Oct 2026, 2:50:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651905
Run time 28 min 12 sec
CPU time 22 min 32 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 15,624.74 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 736.68 MB
Peak swap size 6.90 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
05:22:56 (21440): wrapper (7.9.26016): starting
05:22:56 (21440): 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
05:22:57 (21440): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:22:57 (21440): 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
05:50:16 (21440): C:/Windows/system32/cmd.exe exited; CPU time 1352.781250
05:50:16 (21440): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 23525557 bytes.
Dumping objects ->
{3835555} normal block at 0x0000027CD9F63FB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x0000027CD9F63F40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835533} normal block at 0x0000027CD82A5220, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835522} normal block at 0x0000027CD82A55A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835511} normal block at 0x0000027CD82A5610, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835480} normal block at 0x0000027CD9ED8940, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835469} normal block at 0x0000027CD9E00AB0, 155 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) : {3835466} normal block at 0x0000027CD829E440, 8 bytes long.
 Data: <  %&#216;|   > 00 00 25 D8 7C 02 00 00 
{3834693} normal block at 0x0000027CD9E00810, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x0000027CD829DB80, 8 bytes long.
 Data: < &#187;,&#216;|   > 20 BB 2C D8 7C 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000027CD82A2720, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000027CD8297290, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000027CD82A6200, 16 bytes long.
 Data: <8p*&#216;|           > 38 70 2A D8 7C 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000027CD82A67A0, 16 bytes long.
 Data: < p*&#216;|           > 10 70 2A D8 7C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000027CD82A06B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000027CD82A6CA0, 16 bytes long.
 Data: <&#232;o*&#216;|           > E8 6F 2A D8 7C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000027CD82A69D0, 16 bytes long.
 Data: <&#192;o*&#216;|           > C0 6F 2A D8 7C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000027CD82A6890, 16 bytes long.
 Data: < o*&#216;|           > 98 6F 2A D8 7C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000027CD82A6700, 16 bytes long.
 Data: <po*&#216;|           > 70 6F 2A D8 7C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000027CD82A5840, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000027CD82A6C50, 16 bytes long.
 Data: <h&#150;)&#216;|           > 68 96 29 D8 7C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027CD82A05F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000027CD82A6AC0, 16 bytes long.
 Data: <@&#150;)&#216;|           > 40 96 29 D8 7C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000027CD82A67F0, 16 bytes long.
 Data: < &#150;)&#216;|           > 18 96 29 D8 7C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000027CD82A6980, 16 bytes long.
 Data: <&#240;&#149;)&#216;|           > F0 95 29 D8 7C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027CD82A62A0, 16 bytes long.
 Data: <&#200;&#149;)&#216;|           > C8 95 29 D8 7C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000027CD82A66B0, 16 bytes long.
 Data: <&#160;&#149;)&#216;|           > A0 95 29 D8 7C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027CD82A5DA0, 16 bytes long.
 Data: <x&#149;)&#216;|           > 78 95 29 D8 7C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027CD82A07D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000027CD82A6B60, 16 bytes long.
 Data: <P&#149;)&#216;|           > 50 95 29 D8 7C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027CD8299550, 320 bytes long.
 Data: <`k*&#216;|   &#208; *&#216;|   > 60 6B 2A D8 7C 02 00 00 D0 07 2A D8 7C 02 00 00 
{276} normal block at 0x0000027CD82A5D50, 16 bytes long.
 Data: <Po*&#216;|           > 50 6F 2A D8 7C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027CD82A6660, 16 bytes long.
 Data: <(o*&#216;|           > 28 6F 2A D8 7C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000027CD82A00B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000027CD82A5E90, 16 bytes long.
 Data: < o*&#216;|           > 00 6F 2A D8 7C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000027CD829FFF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000027CD82A60C0, 16 bytes long.
 Data: <Hn*&#216;|           > 48 6E 2A D8 7C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000027CD82A6930, 16 bytes long.
 Data: < n*&#216;|           > 20 6E 2A D8 7C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000027CD82A6430, 16 bytes long.
 Data: <&#248;m*&#216;|           > F8 6D 2A D8 7C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027CD82A5F80, 16 bytes long.
 Data: <&#208;m*&#216;|           > D0 6D 2A D8 7C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027CD82A5DF0, 16 bytes long.
 Data: <&#168;m*&#216;|           > A8 6D 2A D8 7C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027CD82A6250, 16 bytes long.
 Data: <&#128;m*&#216;|           > 80 6D 2A D8 7C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027CD82A68E0, 16 bytes long.
 Data: <pS*&#216;|           > 70 53 2A D8 7C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000027CD82A5370, 40 bytes long.
 Data: <&#224;h*&#216;|   @&#137;&#237;&#217;|   > E0 68 2A D8 7C 02 00 00 40 89 ED D9 7C 02 00 00 
{262} normal block at 0x0000027CD82A6C00, 16 bytes long.
 Data: <`m*&#216;|           > 60 6D 2A D8 7C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000027CD82A6520, 16 bytes long.
 Data: <8m*&#216;|           > 38 6D 2A D8 7C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000027CD829FF30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000027CD82A6BB0, 16 bytes long.
 Data: < m*&#216;|           > 10 6D 2A D8 7C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000027CD82A6D10, 992 bytes long.
 Data: <&#176;k*&#216;|   0&#255;)&#216;|   > B0 6B 2A D8 7C 02 00 00 30 FF 29 D8 7C 02 00 00 
{94} normal block at 0x0000027CD829FC90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000027CD829DF40, 16 bytes long.
 Data: <&#128;&#244;)&#216;|           > 80 F4 29 D8 7C 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000027CD829F480, 40 bytes long.
 Data: <@&#223;)&#216;|   &#144;&#252;)&#216;|   > 40 DF 29 D8 7C 02 00 00 90 FC 29 D8 7C 02 00 00 
{71} normal block at 0x0000027CD829E120, 16 bytes long.
 Data: <&#128;&#234;/#&#247;           > 80 EA 2F 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000027CD829D9F0, 16 bytes long.
 Data: <@&#233;/#&#247;           > 40 E9 2F 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000027CD829DA90, 16 bytes long.
 Data: <&#248;W,#&#247;           > F8 57 2C 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000027CD829E0D0, 16 bytes long.
 Data: <&#216;W,#&#247;           > D8 57 2C 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000027CD829E6C0, 16 bytes long.
 Data: <P ,#&#247;           > 50 04 2C 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000027CD829E580, 16 bytes long.
 Data: <0 ,#&#247;           > 30 04 2C 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000027CD829E080, 16 bytes long.
 Data: <&#224; ,#&#247;           > E0 02 2C 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000027CD829D9A0, 16 bytes long.
 Data: <  ,#&#247;           > 10 04 2C 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000027CD829DB30, 16 bytes long.
 Data: <p ,#&#247;           > 70 04 2C 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000027CD829D950, 16 bytes long.
 Data: < &#192;*#&#247;           > 18 C0 2A 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra