Task 38683944

Name test_753-GPUGRID_TEST_ATM_4STEP_20261023-3-4-RND2441_0
Workunit 31625478
Created 27 Oct 2026, 14:01:19 UTC
Sent 27 Oct 2026, 14:01:32 UTC
Report deadline 1 Nov 2026, 14:01:32 UTC
Received 27 Oct 2026, 17:01:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 615074
Run time 58 min 49 sec
CPU time 53 min 34 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,856.09 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 700.43 MB
Peak swap size 11.28 GB
Peak disk usage 3.11 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
17:04:33 (15940): wrapper (7.9.26016): starting
17:04:33 (15940): 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
17:04:35 (15940): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:04:35 (15940): 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\21\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\21\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
18:01:30 (15940): C:/Windows/system32/cmd.exe exited; CPU time 3214.859375
18:01:30 (15940): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 46801239 bytes.
Dumping objects ->
{3835220} normal block at 0x000001BEE4E058E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x000001BEE4E05C60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835198} normal block at 0x000001BEE4E05B10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835187} normal block at 0x000001BEE4E055D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835176} normal block at 0x000001BEE4E05480, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835145} normal block at 0x000001BEE6B1B650, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835132} normal block at 0x000001BEE4DD7A90, 8 bytes long.
 Data: <   &#230;&#190;   > 00 00 80 E6 BE 01 00 00 
{3833949} normal block at 0x000001BEE4DD79F0, 8 bytes long.
 Data: <@@&#192;&#230;&#190;   > 40 40 C0 E6 BE 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001BEE4DE0B30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001BEE4DC5C70, 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 0x000001BEE4DE1C10, 16 bytes long.
 Data: <h1&#222;&#228;&#190;           > 68 31 DE E4 BE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BEE4DE22A0, 16 bytes long.
 Data: <@1&#222;&#228;&#190;           > 40 31 DE E4 BE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BEE4DDD8A0, 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 0x000001BEE4DE1F30, 16 bytes long.
 Data: < 1&#222;&#228;&#190;           > 18 31 DE E4 BE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001BEE4DE1F80, 16 bytes long.
 Data: <&#240;0&#222;&#228;&#190;           > F0 30 DE E4 BE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BEE4DE1CB0, 16 bytes long.
 Data: <&#200;0&#222;&#228;&#190;           > C8 30 DE E4 BE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BEE4DE2160, 16 bytes long.
 Data: <&#160;0&#222;&#228;&#190;           > A0 30 DE E4 BE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BEE4DDBF20, 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 0x000001BEE4DE2070, 16 bytes long.
 Data: < \&#220;&#228;&#190;           > 08 5C DC E4 BE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BEE4DDD540, 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 0x000001BEE4DE2480, 16 bytes long.
 Data: <&#224;[&#220;&#228;&#190;           > E0 5B DC E4 BE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BEE4DE2930, 16 bytes long.
 Data: <&#184;[&#220;&#228;&#190;           > B8 5B DC E4 BE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BEE4DE2020, 16 bytes long.
 Data: < [&#220;&#228;&#190;           > 90 5B DC E4 BE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BEE4DE28E0, 16 bytes long.
 Data: <h[&#220;&#228;&#190;           > 68 5B DC E4 BE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BEE4DE1DF0, 16 bytes long.
 Data: <@[&#220;&#228;&#190;           > 40 5B DC E4 BE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BEE4DE1DA0, 16 bytes long.
 Data: < [&#220;&#228;&#190;           > 18 5B DC E4 BE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BEE4DDD3C0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{272} normal block at 0x000001BEE4DE1EE0, 16 bytes long.
 Data: <&#240;Z&#220;&#228;&#190;           > F0 5A DC E4 BE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BEE4DC5AF0, 320 bytes long.
 Data: <&#224; &#222;&#228;&#190;   &#192;&#211;&#221;&#228;&#190;   > E0 1E DE E4 BE 01 00 00 C0 D3 DD E4 BE 01 00 00 
{270} normal block at 0x000001BEE4DE2250, 16 bytes long.
 Data: < 0&#222;&#228;&#190;           > 80 30 DE E4 BE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BEE4DE20C0, 16 bytes long.
 Data: <X0&#222;&#228;&#190;           > 58 30 DE E4 BE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BEE4DDD2A0, 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 0x000001BEE4DE1D50, 16 bytes long.
 Data: <00&#222;&#228;&#190;           > 30 30 DE E4 BE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BEE4DDD240, 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 0x000001BEE4DE2610, 16 bytes long.
 Data: <x/&#222;&#228;&#190;           > 78 2F DE E4 BE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BEE4DE23E0, 16 bytes long.
 Data: <P/&#222;&#228;&#190;           > 50 2F DE E4 BE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BEE4DE2430, 16 bytes long.
 Data: <(/&#222;&#228;&#190;           > 28 2F DE E4 BE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BEE4DE2390, 16 bytes long.
 Data: < /&#222;&#228;&#190;           > 00 2F DE E4 BE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BEE4DE1C60, 16 bytes long.
 Data: <&#216;.&#222;&#228;&#190;           > D8 2E DE E4 BE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001BEE4DE2840, 16 bytes long.
 Data: <&#176;.&#222;&#228;&#190;           > B0 2E DE E4 BE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001BEE4DE25C0, 16 bytes long.
 Data: <p&#192;&#221;&#228;&#190;           > 70 C0 DD E4 BE 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001BEE4DDC070, 40 bytes long.
 Data: <&#192;%&#222;&#228;&#190;   P&#182;&#177;&#230;&#190;   > C0 25 DE E4 BE 01 00 00 50 B6 B1 E6 BE 01 00 00 
{256} normal block at 0x000001BEE4DE2700, 16 bytes long.
 Data: < .&#222;&#228;&#190;           > 90 2E DE E4 BE 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001BEE4DE2110, 16 bytes long.
 Data: <h.&#222;&#228;&#190;           > 68 2E DE E4 BE 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001BEE4DDD180, 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 0x000001BEE4DE29D0, 16 bytes long.
 Data: <@.&#222;&#228;&#190;           > 40 2E DE E4 BE 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001BEE4DE2E40, 992 bytes long.
 Data: <&#208;)&#222;&#228;&#190;    &#209;&#221;&#228;&#190;   > D0 29 DE E4 BE 01 00 00 80 D1 DD E4 BE 01 00 00 
{88} normal block at 0x000001BEE4DDD000, 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 0x000001BEE4DD7D60, 16 bytes long.
 Data: <&#176;&#190;&#221;&#228;&#190;           > B0 BE DD E4 BE 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001BEE4DDBEB0, 40 bytes long.
 Data: <`}&#221;&#228;&#190;    &#208;&#221;&#228;&#190;   > 60 7D DD E4 BE 01 00 00 00 D0 DD E4 BE 01 00 00 
{65} normal block at 0x000001BEE4DD7CC0, 16 bytes long.
 Data: < &#234;&#206; &#246;           > 80 EA CE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BEE4DD73B0, 16 bytes long.
 Data: <@&#233;&#206; &#246;           > 40 E9 CE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BEE4DD7B30, 16 bytes long.
 Data: <&#248;W&#203; &#246;           > F8 57 CB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BEE4DD6FF0, 16 bytes long.
 Data: <&#216;W&#203; &#246;           > D8 57 CB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001BEE4DD7310, 16 bytes long.
 Data: <P &#203; &#246;           > 50 04 CB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001BEE4DD7630, 16 bytes long.
 Data: <0 &#203; &#246;           > 30 04 CB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001BEE4DD7220, 16 bytes long.
 Data: <&#224; &#203; &#246;           > E0 02 CB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001BEE4DD76D0, 16 bytes long.
 Data: <  &#203; &#246;           > 10 04 CB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001BEE4DD7950, 16 bytes long.
 Data: <p &#203; &#246;           > 70 04 CB 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001BEE4DD7130, 16 bytes long.
 Data: < &#192;&#201; &#246;           > 18 C0 C9 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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