Task 38682415

Name test_40-GPUGRID_TEST_ATM_100SAMPLES_20261025-0-1-RND9001_2
Workunit 31607315
Created 27 Oct 2026, 7:43:36 UTC
Sent 27 Oct 2026, 7:43:44 UTC
Report deadline 1 Nov 2026, 7:43:44 UTC
Received 27 Oct 2026, 12:25:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652820
Run time 4 hours 29 min 36 sec
CPU time 4 hours 10 min 41 sec
Validate state Valid
Credit 600,000.00
Device peak FLOPS 22,068.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 727.13 MB
Peak swap size 12.91 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
02:56:04 (35780): wrapper (7.9.26016): starting
02:56:04 (35780): 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
02:56:09 (35780): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:56:09 (35780): 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\8\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\8\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
07:24:49 (35780): C:/Windows/system32/cmd.exe exited; CPU time 15041.421875
07:24:49 (35780): 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: 221318357 bytes.
Dumping objects ->
{3835571} normal block at 0x00000207A1910F40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835560} normal block at 0x00000207A1910DF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835549} normal block at 0x00000207A1910ED0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835538} normal block at 0x00000207A1910990, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835527} normal block at 0x00000207A1911480, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835496} normal block at 0x00000207A19BB9A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835485} normal block at 0x00000207A1A1CB50, 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) : {3835481} normal block at 0x000002079FD96E10, 8 bytes long.
 Data: <  ~&#161;    > 00 00 7E A1 07 02 00 00 
{3834692} normal block at 0x00000207A1A1CAA0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000002079FD96BE0, 8 bytes long.
 Data: <&#240;g&#170;&#161;    > F0 67 AA A1 07 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000002079FDA0E70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002079FD8ADE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000002079FDA2AE0, 16 bytes long.
 Data: <&#168;4&#218;&#159;            > A8 34 DA 9F 07 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002079FDA2270, 16 bytes long.
 Data: < 4&#218;&#159;            > 80 34 DA 9F 07 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002079FD9DA00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000002079FDA2A90, 16 bytes long.
 Data: <X4&#218;&#159;            > 58 34 DA 9F 07 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002079FDA2130, 16 bytes long.
 Data: <04&#218;&#159;            > 30 34 DA 9F 07 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002079FDA28B0, 16 bytes long.
 Data: < 4&#218;&#159;            > 08 34 DA 9F 07 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002079FDA20E0, 16 bytes long.
 Data: <&#224;3&#218;&#159;            > E0 33 DA 9F 07 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002079FD9B530, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000002079FDA2860, 16 bytes long.
 Data: <H&#186;&#216;&#159;            > 48 BA D8 9F 07 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002079FD9D640, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000002079FDA1DC0, 16 bytes long.
 Data: < &#186;&#216;&#159;            > 20 BA D8 9F 07 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002079FDA27C0, 16 bytes long.
 Data: <&#248;&#185;&#216;&#159;            > F8 B9 D8 9F 07 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002079FDA2A40, 16 bytes long.
 Data: <&#208;&#185;&#216;&#159;            > D0 B9 D8 9F 07 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002079FDA25E0, 16 bytes long.
 Data: <&#168;&#185;&#216;&#159;            > A8 B9 D8 9F 07 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002079FDA2540, 16 bytes long.
 Data: < &#185;&#216;&#159;            > 80 B9 D8 9F 07 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002079FDA2090, 16 bytes long.
 Data: <X&#185;&#216;&#159;            > 58 B9 D8 9F 07 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002079FD9D580, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000002079FDA2220, 16 bytes long.
 Data: <0&#185;&#216;&#159;            > 30 B9 D8 9F 07 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002079FD8B930, 320 bytes long.
 Data: < "&#218;&#159;     &#213;&#217;&#159;    > 20 22 DA 9F 07 02 00 00 80 D5 D9 9F 07 02 00 00 
{270} normal block at 0x000002079FDA29F0, 16 bytes long.
 Data: <&#192;3&#218;&#159;            > C0 33 DA 9F 07 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002079FDA24F0, 16 bytes long.
 Data: < 3&#218;&#159;            > 98 33 DA 9F 07 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002079FD9D4C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000002079FDA2040, 16 bytes long.
 Data: <p3&#218;&#159;            > 70 33 DA 9F 07 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002079FD9DCA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000002079FDA1FF0, 16 bytes long.
 Data: <&#184;2&#218;&#159;            > B8 32 DA 9F 07 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002079FDA22C0, 16 bytes long.
 Data: < 2&#218;&#159;            > 90 32 DA 9F 07 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002079FDA2810, 16 bytes long.
 Data: <h2&#218;&#159;            > 68 32 DA 9F 07 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002079FDA2B80, 16 bytes long.
 Data: <@2&#218;&#159;            > 40 32 DA 9F 07 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002079FDA2BD0, 16 bytes long.
 Data: < 2&#218;&#159;            > 18 32 DA 9F 07 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002079FDA21D0, 16 bytes long.
 Data: <&#240;1&#218;&#159;            > F0 31 DA 9F 07 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002079FDA1F50, 16 bytes long.
 Data: <P&#180;&#217;&#159;            > 50 B4 D9 9F 07 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002079FD9B450, 40 bytes long.
 Data: <P &#218;&#159;    &#160;&#185;&#155;&#161;    > 50 1F DA 9F 07 02 00 00 A0 B9 9B A1 07 02 00 00 
{256} normal block at 0x000002079FDA29A0, 16 bytes long.
 Data: <&#208;1&#218;&#159;            > D0 31 DA 9F 07 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002079FDA2C20, 16 bytes long.
 Data: <&#168;1&#218;&#159;            > A8 31 DA 9F 07 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002079FD9D520, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000002079FDA2680, 16 bytes long.
 Data: < 1&#218;&#159;            > 80 31 DA 9F 07 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002079FDA3180, 992 bytes long.
 Data: < &&#218;&#159;     &#213;&#217;&#159;    > 80 26 DA 9F 07 02 00 00 20 D5 D9 9F 07 02 00 00 
{88} normal block at 0x000002079FD9D3A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000002079FD96B90, 16 bytes long.
 Data: < &#178;&#217;&#159;            > 20 B2 D9 9F 07 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000002079FD9B220, 40 bytes long.
 Data: < k&#217;&#159;    &#160;&#211;&#217;&#159;    > 90 6B D9 9F 07 02 00 00 A0 D3 D9 9F 07 02 00 00 
{65} normal block at 0x000002079FD96B40, 16 bytes long.
 Data: < &#234;&#194;e&#247;           > 80 EA C2 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002079FD96910, 16 bytes long.
 Data: <@&#233;&#194;e&#247;           > 40 E9 C2 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002079FD96870, 16 bytes long.
 Data: <&#248;W&#191;e&#247;           > F8 57 BF 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002079FD96820, 16 bytes long.
 Data: <&#216;W&#191;e&#247;           > D8 57 BF 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002079FD96AA0, 16 bytes long.
 Data: <P &#191;e&#247;           > 50 04 BF 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002079FD966E0, 16 bytes long.
 Data: <0 &#191;e&#247;           > 30 04 BF 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002079FD96AF0, 16 bytes long.
 Data: <&#224; &#191;e&#247;           > E0 02 BF 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002079FD96370, 16 bytes long.
 Data: <  &#191;e&#247;           > 10 04 BF 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002079FD96E60, 16 bytes long.
 Data: <p &#191;e&#247;           > 70 04 BF 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002079FD96A50, 16 bytes long.
 Data: < &#192;&#189;e&#247;           > 18 C0 BD 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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