Task 38674500

Name test_428-GPUGRID_TEST_ATM_40STEP_20261023-20-40-RND8580_0
Workunit 31616532
Created 26 Oct 2026, 5:29:14 UTC
Sent 26 Oct 2026, 5:29:19 UTC
Report deadline 31 Oct 2026, 5:29:19 UTC
Received 26 Oct 2026, 5:52:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648120
Run time 22 min 20 sec
CPU time 17 min 59 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 48,740.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 752.32 MB
Peak swap size 13.03 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
06:30:19 (26244): wrapper (7.9.26016): starting
06:30:19 (26244): 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
06:30:20 (26244): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:30:20 (26244): 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\34\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\34\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
06:51:48 (26244): C:/Windows/system32/cmd.exe exited; CPU time 1079.109375
06:51:48 (26244): 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: 33819513 bytes.
Dumping objects ->
{3835618} normal block at 0x000001977AB1DAB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835607} normal block at 0x000001977AB1DB20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835596} normal block at 0x0000019778DD4B30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835585} normal block at 0x0000019778DD4D60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835574} normal block at 0x0000019778DD4A50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835543} normal block at 0x000001977AB69D00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835532} normal block at 0x000001977AB7E5D0, 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) : {3835529} normal block at 0x0000019778DCF340, 8 bytes long.
 Data: <  &#218;x&#151;   > 00 00 DA 78 97 01 00 00 
{3834721} normal block at 0x000001977AB7E680, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000019778DCF200, 8 bytes long.
 Data: < E&#188;z&#151;   > 90 45 BC 7A 97 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000019778DD14A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000019778DC6B40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000019778DD5DA0, 16 bytes long.
 Data: <8f&#221;x&#151;           > 38 66 DD 78 97 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000019778DD5620, 16 bytes long.
 Data: < f&#221;x&#151;           > 10 66 DD 78 97 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000019778DD0050, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000019778DD5670, 16 bytes long.
 Data: <&#232;e&#221;x&#151;           > E8 65 DD 78 97 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019778DD6110, 16 bytes long.
 Data: <&#192;e&#221;x&#151;           > C0 65 DD 78 97 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019778DD5D50, 16 bytes long.
 Data: < e&#221;x&#151;           > 98 65 DD 78 97 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019778DD55D0, 16 bytes long.
 Data: <pe&#221;x&#151;           > 70 65 DD 78 97 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019778DD4900, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000019778DD58F0, 16 bytes long.
 Data: < &#181;&#219;x&#151;           > 88 B5 DB 78 97 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019778DD0710, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000019778DD5C10, 16 bytes long.
 Data: <`&#181;&#219;x&#151;           > 60 B5 DB 78 97 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019778DD5A30, 16 bytes long.
 Data: <8&#181;&#219;x&#151;           > 38 B5 DB 78 97 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019778DD5CB0, 16 bytes long.
 Data: < &#181;&#219;x&#151;           > 10 B5 DB 78 97 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019778DD5BC0, 16 bytes long.
 Data: <&#232;&#180;&#219;x&#151;           > E8 B4 DB 78 97 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019778DD5530, 16 bytes long.
 Data: <&#192;&#180;&#219;x&#151;           > C0 B4 DB 78 97 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019778DD54E0, 16 bytes long.
 Data: < &#180;&#219;x&#151;           > 98 B4 DB 78 97 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019778DCFC30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000019778DD58A0, 16 bytes long.
 Data: <p&#180;&#219;x&#151;           > 70 B4 DB 78 97 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019778DBB470, 320 bytes long.
 Data: <&#160;X&#221;x&#151;   0&#252;&#220;x&#151;   > A0 58 DD 78 97 01 00 00 30 FC DC 78 97 01 00 00 
{277} normal block at 0x0000019778DD5C60, 16 bytes long.
 Data: <Pe&#221;x&#151;           > 50 65 DD 78 97 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019778DD5B70, 16 bytes long.
 Data: <(e&#221;x&#151;           > 28 65 DD 78 97 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019778DCFFF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000019778DD5760, 16 bytes long.
 Data: < e&#221;x&#151;           > 00 65 DD 78 97 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019778DCF870, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000019778DD5490, 16 bytes long.
 Data: <Hd&#221;x&#151;           > 48 64 DD 78 97 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019778DD56C0, 16 bytes long.
 Data: < d&#221;x&#151;           > 20 64 DD 78 97 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019778DD5D00, 16 bytes long.
 Data: <&#248;c&#221;x&#151;           > F8 63 DD 78 97 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019778DD59E0, 16 bytes long.
 Data: <&#208;c&#221;x&#151;           > D0 63 DD 78 97 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019778DD5B20, 16 bytes long.
 Data: <&#168;c&#221;x&#151;           > A8 63 DD 78 97 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019778DD5940, 16 bytes long.
 Data: < c&#221;x&#151;           > 80 63 DD 78 97 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019778DD53F0, 16 bytes long.
 Data: <@N&#221;x&#151;           > 40 4E DD 78 97 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019778DD4E40, 40 bytes long.
 Data: <&#240;S&#221;x&#151;     &#182;z&#151;   > F0 53 DD 78 97 01 00 00 00 9D B6 7A 97 01 00 00 
{263} normal block at 0x0000019778DD5990, 16 bytes long.
 Data: <`c&#221;x&#151;           > 60 63 DD 78 97 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019778DD5440, 16 bytes long.
 Data: <8c&#221;x&#151;           > 38 63 DD 78 97 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019778DCFCF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000019778DD5E90, 16 bytes long.
 Data: < c&#221;x&#151;           > 10 63 DD 78 97 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019778DD6310, 992 bytes long.
 Data: < ^&#221;x&#151;   &#240;&#252;&#220;x&#151;   > 90 5E DD 78 97 01 00 00 F0 FC DC 78 97 01 00 00 
{95} normal block at 0x0000019778DCFF90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000019778DCEBC0, 16 bytes long.
 Data: <p&#193;&#219;x&#151;           > 70 C1 DB 78 97 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000019778DBC170, 40 bytes long.
 Data: <&#192;&#235;&#220;x&#151;    &#255;&#220;x&#151;   > C0 EB DC 78 97 01 00 00 90 FF DC 78 97 01 00 00 
{72} normal block at 0x0000019778DCF110, 16 bytes long.
 Data: < &#234;&#134;&#200;&#246;           > 80 EA 86 C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000019778DCF3E0, 16 bytes long.
 Data: <@&#233;&#134;&#200;&#246;           > 40 E9 86 C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000019778DCF0C0, 16 bytes long.
 Data: <&#248;W&#131;&#200;&#246;           > F8 57 83 C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000019778DCF070, 16 bytes long.
 Data: <&#216;W&#131;&#200;&#246;           > D8 57 83 C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019778DCE8A0, 16 bytes long.
 Data: <P &#131;&#200;&#246;           > 50 04 83 C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019778DCEC10, 16 bytes long.
 Data: <0 &#131;&#200;&#246;           > 30 04 83 C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019778DCF1B0, 16 bytes long.
 Data: <&#224; &#131;&#200;&#246;           > E0 02 83 C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019778DCF390, 16 bytes long.
 Data: <  &#131;&#200;&#246;           > 10 04 83 C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019778DCE9E0, 16 bytes long.
 Data: <p &#131;&#200;&#246;           > 70 04 83 C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019778DCF610, 16 bytes long.
 Data: < &#192; &#200;&#246;           > 18 C0 81 C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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