Task 38647945

Name test_814-GPUGRID_TEST_ATM_4STEP_20261023-0-4-RND7879_0
Workunit 31592665
Created 23 Oct 2026, 20:25:51 UTC
Sent 23 Oct 2026, 21:18:35 UTC
Report deadline 28 Oct 2026, 21:18:35 UTC
Received 23 Oct 2026, 22:23:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618046
Run time 13 min 26 sec
CPU time 12 min 11 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 45,115.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 733.23 MB
Peak swap size 11.48 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
00:09:55 (34172): wrapper (7.9.26016): starting
00:09:55 (34172): 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
00:09:56 (34172): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:09:56 (34172): 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\1\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\1\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
00:22:43 (34172): C:/Windows/system32/cmd.exe exited; CPU time 731.359375
00:22:43 (34172): 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: 16661243 bytes.
Dumping objects ->
{3835276} normal block at 0x000001B8A5F672F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x000001B8A5F67280, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x000001B8A5F67210, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835243} normal block at 0x000001B8A5F671A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x000001B8A5F670C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835201} normal block at 0x000001B8A7BC7910, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835190} normal block at 0x000001B8A7BE10E0, 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) : {3835187} normal block at 0x000001B8A5F5CF10, 8 bytes long.
 Data: <  &#239;&#165;&#184;   > 00 00 EF A5 B8 01 00 00 
{3834566} normal block at 0x000001B8A7BE1030, 102 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 0x000001B8A5F5D320, 8 bytes long.
 Data: < G&#197;&#167;&#184;   > 80 47 C5 A7 B8 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001B8A5F60FB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001B8A5F4F5E0, 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 0x000001B8A5F680C0, 16 bytes long.
 Data: <&#184; &#246;&#165;&#184;           > B8 8D F6 A5 B8 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B8A5F68430, 16 bytes long.
 Data: <  &#246;&#165;&#184;           > 90 8D F6 A5 B8 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B8A5F5F5E0, 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 0x000001B8A5F68610, 16 bytes long.
 Data: <h &#246;&#165;&#184;           > 68 8D F6 A5 B8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B8A5F68070, 16 bytes long.
 Data: <@ &#246;&#165;&#184;           > 40 8D F6 A5 B8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B8A5F685C0, 16 bytes long.
 Data: <  &#246;&#165;&#184;           > 18 8D F6 A5 B8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B8A5F67BC0, 16 bytes long.
 Data: <&#240;&#140;&#246;&#165;&#184;           > F0 8C F6 A5 B8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B8A5F67600, 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 0x000001B8A5F683E0, 16 bytes long.
 Data: < &#185;&#244;&#165;&#184;           > 88 B9 F4 A5 B8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B8A5F5F3A0, 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 0x000001B8A5F68020, 16 bytes long.
 Data: <`&#185;&#244;&#165;&#184;           > 60 B9 F4 A5 B8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B8A5F68340, 16 bytes long.
 Data: <8&#185;&#244;&#165;&#184;           > 38 B9 F4 A5 B8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B8A5F689D0, 16 bytes long.
 Data: < &#185;&#244;&#165;&#184;           > 10 B9 F4 A5 B8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B8A5F67E90, 16 bytes long.
 Data: <&#232;&#184;&#244;&#165;&#184;           > E8 B8 F4 A5 B8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B8A5F67DF0, 16 bytes long.
 Data: <&#192;&#184;&#244;&#165;&#184;           > C0 B8 F4 A5 B8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B8A5F67EE0, 16 bytes long.
 Data: < &#184;&#244;&#165;&#184;           > 98 B8 F4 A5 B8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B8A5F5F040, 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 0x000001B8A5F67F30, 16 bytes long.
 Data: <p&#184;&#244;&#165;&#184;           > 70 B8 F4 A5 B8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B8A5F4B870, 320 bytes long.
 Data: <0 &#246;&#165;&#184;   @&#240;&#245;&#165;&#184;   > 30 7F F6 A5 B8 01 00 00 40 F0 F5 A5 B8 01 00 00 
{276} normal block at 0x000001B8A5F67E40, 16 bytes long.
 Data: <&#208;&#140;&#246;&#165;&#184;           > D0 8C F6 A5 B8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B8A5F687F0, 16 bytes long.
 Data: <&#168;&#140;&#246;&#165;&#184;           > A8 8C F6 A5 B8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B8A5F5F2E0, 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 0x000001B8A5F68700, 16 bytes long.
 Data: < &#140;&#246;&#165;&#184;           > 80 8C F6 A5 B8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B8A5F5E980, 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 0x000001B8A5F68480, 16 bytes long.
 Data: <&#200;&#139;&#246;&#165;&#184;           > C8 8B F6 A5 B8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B8A5F67DA0, 16 bytes long.
 Data: <&#160;&#139;&#246;&#165;&#184;           > A0 8B F6 A5 B8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B8A5F68570, 16 bytes long.
 Data: <x&#139;&#246;&#165;&#184;           > 78 8B F6 A5 B8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B8A5F682F0, 16 bytes long.
 Data: <P&#139;&#246;&#165;&#184;           > 50 8B F6 A5 B8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B8A5F67FD0, 16 bytes long.
 Data: <(&#139;&#246;&#165;&#184;           > 28 8B F6 A5 B8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B8A5F681B0, 16 bytes long.
 Data: < &#139;&#246;&#165;&#184;           > 00 8B F6 A5 B8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B8A5F67F80, 16 bytes long.
 Data: <&#224;o&#246;&#165;&#184;           > E0 6F F6 A5 B8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B8A5F66FE0, 40 bytes long.
 Data: <  &#246;&#165;&#184;    y&#188;&#167;&#184;   > 80 7F F6 A5 B8 01 00 00 10 79 BC A7 B8 01 00 00 
{262} normal block at 0x000001B8A5F682A0, 16 bytes long.
 Data: <&#224;&#138;&#246;&#165;&#184;           > E0 8A F6 A5 B8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B8A5F68390, 16 bytes long.
 Data: <&#184;&#138;&#246;&#165;&#184;           > B8 8A F6 A5 B8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B8A5F5F460, 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 0x000001B8A5F68660, 16 bytes long.
 Data: < &#138;&#246;&#165;&#184;           > 90 8A F6 A5 B8 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B8A5F68A90, 992 bytes long.
 Data: <`&#134;&#246;&#165;&#184;   `&#244;&#245;&#165;&#184;   > 60 86 F6 A5 B8 01 00 00 60 F4 F5 A5 B8 01 00 00 
{94} normal block at 0x000001B8A5F5F580, 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 0x000001B8A5F5D140, 16 bytes long.
 Data: < &#232;&#245;&#165;&#184;           > 00 E8 F5 A5 B8 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001B8A5F5E800, 40 bytes long.
 Data: <@&#209;&#245;&#165;&#184;    &#245;&#245;&#165;&#184;   > 40 D1 F5 A5 B8 01 00 00 80 F5 F5 A5 B8 01 00 00 
{71} normal block at 0x000001B8A5F5D730, 16 bytes long.
 Data: < &#234;:&#161;&#246;           > 80 EA 3A A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B8A5F5D960, 16 bytes long.
 Data: <@&#233;:&#161;&#246;           > 40 E9 3A A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B8A5F5D780, 16 bytes long.
 Data: <&#248;W7&#161;&#246;           > F8 57 37 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B8A5F5CE70, 16 bytes long.
 Data: <&#216;W7&#161;&#246;           > D8 57 37 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B8A5F5D870, 16 bytes long.
 Data: <P 7&#161;&#246;           > 50 04 37 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B8A5F5D000, 16 bytes long.
 Data: <0 7&#161;&#246;           > 30 04 37 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B8A5F5CCE0, 16 bytes long.
 Data: <&#224; 7&#161;&#246;           > E0 02 37 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B8A5F5CE20, 16 bytes long.
 Data: <  7&#161;&#246;           > 10 04 37 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B8A5F5CBF0, 16 bytes long.
 Data: <p 7&#161;&#246;           > 70 04 37 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B8A5F5DA50, 16 bytes long.
 Data: < &#192;5&#161;&#246;           > 18 C0 35 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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