Task 38684690

Name test_788-GPUGRID_TEST_ATM_40STEP_20261023-30-40-RND6774_0
Workunit 31626197
Created 27 Oct 2026, 17:32:01 UTC
Sent 27 Oct 2026, 17:32:03 UTC
Report deadline 1 Nov 2026, 17:32:03 UTC
Received 27 Oct 2026, 18:23:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610527
Run time 50 min 4 sec
CPU time 42 min 13 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 12,741.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 702.60 MB
Peak swap size 8.36 GB
Peak disk usage 3.62 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
12:33:51 (25088): wrapper (7.9.26016): starting
12:33:51 (25088): 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
12:33:53 (25088): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:33:53 (25088): 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\19\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\19\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
13:22:34 (25088): C:/Windows/system32/cmd.exe exited; CPU time 2533.000000
13:22:34 (25088): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 52651017 bytes.
Dumping objects ->
{3835255} normal block at 0x0000022AA3C64F30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835244} normal block at 0x0000022AA3C648A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x0000022AA3C64EC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835222} normal block at 0x0000022AA3C64DE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x0000022AA3C64D70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835180} normal block at 0x0000022AA5959070, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835169} normal block at 0x0000022AA3C56870, 255 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) : {3835166} normal block at 0x0000022AA3C5FBF0, 8 bytes long.
 Data: <   &#164;*   > 00 00 06 A4 2A 02 00 00 
{3834567} normal block at 0x0000022AA3C55FB0, 255 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 0x0000022AA3C602D0, 8 bytes long.
 Data: <&#176;&#227;&#134;&#165;*   > B0 E3 86 A5 2A 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000022AA3C56730, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000022AA3C57710, 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 0x0000022AA3C65CD0, 16 bytes long.
 Data: < g&#198;&#163;*           > 98 67 C6 A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022AA3C65500, 16 bytes long.
 Data: <pg&#198;&#163;*           > 70 67 C6 A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022AA3C61580, 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 0x0000022AA3C663B0, 16 bytes long.
 Data: <Hg&#198;&#163;*           > 48 67 C6 A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022AA3C65C80, 16 bytes long.
 Data: < g&#198;&#163;*           > 20 67 C6 A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022AA3C65C30, 16 bytes long.
 Data: <&#248;f&#198;&#163;*           > F8 66 C6 A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022AA3C661D0, 16 bytes long.
 Data: <&#208;f&#198;&#163;*           > D0 66 C6 A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022AA3C64E50, 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 0x0000022AA3C65640, 16 bytes long.
 Data: <h&#248;&#197;&#163;*           > 68 F8 C5 A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022AA3C61640, 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 0x0000022AA3C65A00, 16 bytes long.
 Data: <@&#248;&#197;&#163;*           > 40 F8 C5 A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022AA3C65BE0, 16 bytes long.
 Data: < &#248;&#197;&#163;*           > 18 F8 C5 A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022AA3C65F50, 16 bytes long.
 Data: <&#240;&#247;&#197;&#163;*           > F0 F7 C5 A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022AA3C66180, 16 bytes long.
 Data: <&#200;&#247;&#197;&#163;*           > C8 F7 C5 A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022AA3C65690, 16 bytes long.
 Data: <&#160;&#247;&#197;&#163;*           > A0 F7 C5 A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022AA3C65D20, 16 bytes long.
 Data: <x&#247;&#197;&#163;*           > 78 F7 C5 A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022AA3C60BC0, 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 0x0000022AA3C65EB0, 16 bytes long.
 Data: <P&#247;&#197;&#163;*           > 50 F7 C5 A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022AA3C5F750, 320 bytes long.
 Data: <&#176;^&#198;&#163;*   &#192; &#198;&#163;*   > B0 5E C6 A3 2A 02 00 00 C0 0B C6 A3 2A 02 00 00 
{277} normal block at 0x0000022AA3C659B0, 16 bytes long.
 Data: <&#176;f&#198;&#163;*           > B0 66 C6 A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022AA3C65960, 16 bytes long.
 Data: < f&#198;&#163;*           > 88 66 C6 A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022AA3C609E0, 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 0x0000022AA3C65550, 16 bytes long.
 Data: <`f&#198;&#163;*           > 60 66 C6 A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022AA3C610A0, 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 0x0000022AA3C65F00, 16 bytes long.
 Data: <&#168;e&#198;&#163;*           > A8 65 C6 A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022AA3C66130, 16 bytes long.
 Data: < e&#198;&#163;*           > 80 65 C6 A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022AA3C65820, 16 bytes long.
 Data: <Xe&#198;&#163;*           > 58 65 C6 A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022AA3C65B90, 16 bytes long.
 Data: <0e&#198;&#163;*           > 30 65 C6 A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022AA3C65B40, 16 bytes long.
 Data: < e&#198;&#163;*           > 08 65 C6 A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022AA3C65910, 16 bytes long.
 Data: <&#224;d&#198;&#163;*           > E0 64 C6 A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022AA3C657D0, 16 bytes long.
 Data: <&#176;K&#198;&#163;*           > B0 4B C6 A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022AA3C64BB0, 40 bytes long.
 Data: <&#208;W&#198;&#163;*   p &#149;&#165;*   > D0 57 C6 A3 2A 02 00 00 70 90 95 A5 2A 02 00 00 
{263} normal block at 0x0000022AA3C65AF0, 16 bytes long.
 Data: <&#192;d&#198;&#163;*           > C0 64 C6 A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022AA3C658C0, 16 bytes long.
 Data: < d&#198;&#163;*           > 98 64 C6 A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022AA3C616A0, 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 0x0000022AA3C65780, 16 bytes long.
 Data: <pd&#198;&#163;*           > 70 64 C6 A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022AA3C66470, 992 bytes long.
 Data: < W&#198;&#163;*   &#160; &#198;&#163;*   > 80 57 C6 A3 2A 02 00 00 A0 16 C6 A3 2A 02 00 00 
{95} normal block at 0x0000022AA3C612E0, 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 0x0000022AA3C60690, 16 bytes long.
 Data: <0&#215;&#196;&#163;*           > 30 D7 C4 A3 2A 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000022AA3C4D730, 40 bytes long.
 Data: <  &#198;&#163;*   &#224; &#198;&#163;*   > 90 06 C6 A3 2A 02 00 00 E0 12 C6 A3 2A 02 00 00 
{72} normal block at 0x0000022AA3C5FD80, 16 bytes long.
 Data: < &#234;&#195;&#151;&#246;           > 80 EA C3 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000022AA3C5FF10, 16 bytes long.
 Data: <@&#233;&#195;&#151;&#246;           > 40 E9 C3 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022AA3C608C0, 16 bytes long.
 Data: <&#248;W&#192;&#151;&#246;           > F8 57 C0 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022AA3C60190, 16 bytes long.
 Data: <&#216;W&#192;&#151;&#246;           > D8 57 C0 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022AA3C607D0, 16 bytes long.
 Data: <P &#192;&#151;&#246;           > 50 04 C0 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022AA3C5F970, 16 bytes long.
 Data: <0 &#192;&#151;&#246;           > 30 04 C0 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022AA3C5FEC0, 16 bytes long.
 Data: <&#224; &#192;&#151;&#246;           > E0 02 C0 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022AA3C605F0, 16 bytes long.
 Data: <  &#192;&#151;&#246;           > 10 04 C0 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022AA3C60000, 16 bytes long.
 Data: <p &#192;&#151;&#246;           > 70 04 C0 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022AA3C5FE70, 16 bytes long.
 Data: < &#192;&#190;&#151;&#246;           > 18 C0 BE 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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