Task 38658416

Name test_910-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND1808_0
Workunit 31602001
Created 24 Oct 2026, 12:39:15 UTC
Sent 24 Oct 2026, 13:26:38 UTC
Report deadline 29 Oct 2026, 13:26:38 UTC
Received 24 Oct 2026, 15:11:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654477
Run time 42 min 51 sec
CPU time 39 min 23 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 7,184.41 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 709.72 MB
Peak swap size 6.74 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:28:30 (26384): wrapper (7.9.26016): starting
16:28:30 (26384): 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
16:28:32 (26384): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:28:32 (26384): 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
17:09:34 (26384): C:/Windows/system32/cmd.exe exited; CPU time 2363.203125
17:09:34 (26384): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 49503633 bytes.
Dumping objects ->
{3835270} normal block at 0x000001FB3FB23D20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x000001FB3FB23BD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x000001FB3DE24AA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835237} normal block at 0x000001FB3DE24950, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x000001FB3DE25050, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835195} normal block at 0x000001FB3FAC7220, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x000001FB3FADEF50, 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) : {3835181} normal block at 0x000001FB3DE1ED80, 8 bytes long.
 Data: <  ">&#251;   > 00 00 22 3E FB 01 00 00 
{3834562} normal block at 0x000001FB3FADF0B0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001FB3DE1EB00, 8 bytes long.
 Data: <&#176;&#227;&#151;?&#251;   > B0 E3 97 3F FB 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001FB3DE21570, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FB3DE169E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001FB3DE264B0, 16 bytes long.
 Data: <Hh&#226;=&#251;           > 48 68 E2 3D FB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FB3DE25E70, 16 bytes long.
 Data: < h&#226;=&#251;           > 20 68 E2 3D FB 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FB3DE1FF60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001FB3DE25970, 16 bytes long.
 Data: <&#248;g&#226;=&#251;           > F8 67 E2 3D FB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FB3DE25920, 16 bytes long.
 Data: <&#208;g&#226;=&#251;           > D0 67 E2 3D FB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FB3DE26460, 16 bytes long.
 Data: <&#168;g&#226;=&#251;           > A8 67 E2 3D FB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FB3DE25EC0, 16 bytes long.
 Data: < g&#226;=&#251;           > 80 67 E2 3D FB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FB3DE24A30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001FB3DE25D80, 16 bytes long.
 Data: <&#232;&#231;&#225;=&#251;           > E8 E7 E1 3D FB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FB3DE20680, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001FB3DE258D0, 16 bytes long.
 Data: <&#192;&#231;&#225;=&#251;           > C0 E7 E1 3D FB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FB3DE25A10, 16 bytes long.
 Data: < &#231;&#225;=&#251;           > 98 E7 E1 3D FB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FB3DE25B00, 16 bytes long.
 Data: <p&#231;&#225;=&#251;           > 70 E7 E1 3D FB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FB3DE25CE0, 16 bytes long.
 Data: <H&#231;&#225;=&#251;           > 48 E7 E1 3D FB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FB3DE26230, 16 bytes long.
 Data: < &#231;&#225;=&#251;           > 20 E7 E1 3D FB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FB3DE256F0, 16 bytes long.
 Data: <&#248;&#230;&#225;=&#251;           > F8 E6 E1 3D FB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FB3DE1FF00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001FB3DE25D30, 16 bytes long.
 Data: <&#208;&#230;&#225;=&#251;           > D0 E6 E1 3D FB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FB3DE1E6D0, 320 bytes long.
 Data: <0]&#226;=&#251;    &#255;&#225;=&#251;   > 30 5D E2 3D FB 01 00 00 00 FF E1 3D FB 01 00 00 
{274} normal block at 0x000001FB3DE26410, 16 bytes long.
 Data: <`g&#226;=&#251;           > 60 67 E2 3D FB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FB3DE263C0, 16 bytes long.
 Data: <8g&#226;=&#251;           > 38 67 E2 3D FB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FB3DE207A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001FB3DE25880, 16 bytes long.
 Data: < g&#226;=&#251;           > 10 67 E2 3D FB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FB3DE200E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001FB3DE26000, 16 bytes long.
 Data: <Xf&#226;=&#251;           > 58 66 E2 3D FB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FB3DE25560, 16 bytes long.
 Data: <0f&#226;=&#251;           > 30 66 E2 3D FB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FB3DE25C40, 16 bytes long.
 Data: < f&#226;=&#251;           > 08 66 E2 3D FB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FB3DE255B0, 16 bytes long.
 Data: <&#224;e&#226;=&#251;           > E0 65 E2 3D FB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FB3DE25BA0, 16 bytes long.
 Data: <&#184;e&#226;=&#251;           > B8 65 E2 3D FB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FB3DE25E20, 16 bytes long.
 Data: < e&#226;=&#251;           > 90 65 E2 3D FB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FB3DE262D0, 16 bytes long.
 Data: <&#192;I&#226;=&#251;           > C0 49 E2 3D FB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FB3DE249C0, 40 bytes long.
 Data: <&#208;b&#226;=&#251;    r&#172;?&#251;   > D0 62 E2 3D FB 01 00 00 20 72 AC 3F FB 01 00 00 
{260} normal block at 0x000001FB3DE25AB0, 16 bytes long.
 Data: <pe&#226;=&#251;           > 70 65 E2 3D FB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FB3DE25830, 16 bytes long.
 Data: <He&#226;=&#251;           > 48 65 E2 3D FB 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001FB3DE20380, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001FB3DE260F0, 16 bytes long.
 Data: < e&#226;=&#251;           > 20 65 E2 3D FB 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001FB3DE26520, 992 bytes long.
 Data: <&#240;`&#226;=&#251;     &#226;=&#251;   > F0 60 E2 3D FB 01 00 00 80 03 E2 3D FB 01 00 00 
{92} normal block at 0x000001FB3DE20620, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001FB3DE1F0F0, 16 bytes long.
 Data: <P&#231;&#224;=&#251;           > 50 E7 E0 3D FB 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001FB3DE0E750, 40 bytes long.
 Data: <&#240;&#240;&#225;=&#251;     &#226;=&#251;   > F0 F0 E1 3D FB 01 00 00 20 06 E2 3D FB 01 00 00 
{69} normal block at 0x000001FB3DE1EF60, 16 bytes long.
 Data: < &#234;k!&#246;           > 80 EA 6B 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FB3DE1F140, 16 bytes long.
 Data: <@&#233;k!&#246;           > 40 E9 6B 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FB3DE1F2D0, 16 bytes long.
 Data: <&#248;Wh!&#246;           > F8 57 68 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FB3DE1F410, 16 bytes long.
 Data: <&#216;Wh!&#246;           > D8 57 68 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FB3DE1F910, 16 bytes long.
 Data: <P h!&#246;           > 50 04 68 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FB3DE1F280, 16 bytes long.
 Data: <0 h!&#246;           > 30 04 68 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FB3DE1EEC0, 16 bytes long.
 Data: <&#224; h!&#246;           > E0 02 68 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FB3DE1EC90, 16 bytes long.
 Data: <  h!&#246;           > 10 04 68 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FB3DE1ED30, 16 bytes long.
 Data: <p h!&#246;           > 70 04 68 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001FB3DE1F820, 16 bytes long.
 Data: < &#192;f!&#246;           > 18 C0 66 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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