Task 38651072

Name test_987-GPUGRID_TEST_ATM_4STEP_20261023-2-4-RND7264_1
Workunit 31595370
Created 24 Oct 2026, 0:52:10 UTC
Sent 24 Oct 2026, 1:08:36 UTC
Report deadline 29 Oct 2026, 1:08:36 UTC
Received 24 Oct 2026, 2:00:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652820
Run time 38 min 57 sec
CPU time 35 min 14 sec
Validate state Valid
Credit 60,000.00
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 719.97 MB
Peak swap size 12.89 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
20:21:53 (20972): wrapper (7.9.26016): starting
20:21:53 (20972): 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
20:21:54 (20972): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:21:54 (20972): 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\0\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\0\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
21:00:06 (20972): C:/Windows/system32/cmd.exe exited; CPU time 2114.203125
21:00:06 (20972): 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: 33588017 bytes.
Dumping objects ->
{3835570} normal block at 0x0000025436720AE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835559} normal block at 0x0000025436720DF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835548} normal block at 0x00000254367211E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835537} normal block at 0x00000254367207D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835526} normal block at 0x0000025436720B50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835495} normal block at 0x00000254367CB320, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835484} normal block at 0x000002543682CEC0, 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 0x0000025434C96BE0, 8 bytes long.
 Data: <  _6T   > 00 00 5F 36 54 02 00 00 
{3834692} normal block at 0x000002543682D5A0, 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 0x0000025434C96370, 8 bytes long.
 Data: <&#176;l&#139;6T   > B0 6C 8B 36 54 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000025434CA0E70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025434C8A9B0, 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 0x0000025434CA23B0, 16 bytes long.
 Data: <&#168;4&#202;4T           > A8 34 CA 34 54 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025434CA1FA0, 16 bytes long.
 Data: < 4&#202;4T           > 80 34 CA 34 54 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025434C9DF40, 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 0x0000025434CA20E0, 16 bytes long.
 Data: <X4&#202;4T           > 58 34 CA 34 54 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025434CA1EB0, 16 bytes long.
 Data: <04&#202;4T           > 30 34 CA 34 54 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025434CA2D10, 16 bytes long.
 Data: < 4&#202;4T           > 08 34 CA 34 54 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025434CA2CC0, 16 bytes long.
 Data: <&#224;3&#202;4T           > E0 33 CA 34 54 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025434C9B610, 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 0x0000025434CA2630, 16 bytes long.
 Data: <(&#186;&#200;4T           > 28 BA C8 34 54 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025434C9D760, 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 0x0000025434CA2590, 16 bytes long.
 Data: < &#186;&#200;4T           > 00 BA C8 34 54 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025434CA25E0, 16 bytes long.
 Data: <&#216;&#185;&#200;4T           > D8 B9 C8 34 54 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025434CA26D0, 16 bytes long.
 Data: <&#176;&#185;&#200;4T           > B0 B9 C8 34 54 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025434CA2360, 16 bytes long.
 Data: < &#185;&#200;4T           > 88 B9 C8 34 54 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025434CA28B0, 16 bytes long.
 Data: <`&#185;&#200;4T           > 60 B9 C8 34 54 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025434CA1E60, 16 bytes long.
 Data: <8&#185;&#200;4T           > 38 B9 C8 34 54 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025434C9DEE0, 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 0x0000025434CA1E10, 16 bytes long.
 Data: < &#185;&#200;4T           > 10 B9 C8 34 54 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025434C8B910, 320 bytes long.
 Data: <  &#202;4T   &#224;&#222;&#201;4T   > 10 1E CA 34 54 02 00 00 E0 DE C9 34 54 02 00 00 
{270} normal block at 0x0000025434CA2720, 16 bytes long.
 Data: <&#192;3&#202;4T           > C0 33 CA 34 54 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025434CA2A40, 16 bytes long.
 Data: < 3&#202;4T           > 98 33 CA 34 54 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025434C9E0C0, 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 0x0000025434CA2270, 16 bytes long.
 Data: <p3&#202;4T           > 70 33 CA 34 54 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025434C9E120, 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 0x0000025434CA2900, 16 bytes long.
 Data: <&#184;2&#202;4T           > B8 32 CA 34 54 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025434CA2C70, 16 bytes long.
 Data: < 2&#202;4T           > 90 32 CA 34 54 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025434CA2090, 16 bytes long.
 Data: <h2&#202;4T           > 68 32 CA 34 54 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025434CA24A0, 16 bytes long.
 Data: <@2&#202;4T           > 40 32 CA 34 54 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025434CA1DC0, 16 bytes long.
 Data: < 2&#202;4T           > 18 32 CA 34 54 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025434CA1F50, 16 bytes long.
 Data: <&#240;1&#202;4T           > F0 31 CA 34 54 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000025434CA1F00, 16 bytes long.
 Data: <&#160;&#181;&#201;4T           > A0 B5 C9 34 54 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000025434C9B5A0, 40 bytes long.
 Data: <  &#202;4T    &#179;|6T   > 00 1F CA 34 54 02 00 00 20 B3 7C 36 54 02 00 00 
{256} normal block at 0x0000025434CA2C20, 16 bytes long.
 Data: <&#208;1&#202;4T           > D0 31 CA 34 54 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000025434CA2040, 16 bytes long.
 Data: <&#168;1&#202;4T           > A8 31 CA 34 54 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000025434C9E000, 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 0x0000025434CA2310, 16 bytes long.
 Data: < 1&#202;4T           > 80 31 CA 34 54 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000025434CA3180, 992 bytes long.
 Data: < #&#202;4T    &#224;&#201;4T   > 10 23 CA 34 54 02 00 00 00 E0 C9 34 54 02 00 00 
{88} normal block at 0x0000025434C9E1E0, 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 0x0000025434C962D0, 16 bytes long.
 Data: < &#178;&#201;4T           > 20 B2 C9 34 54 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000025434C9B220, 40 bytes long.
 Data: <&#208;b&#201;4T   &#224;&#225;&#201;4T   > D0 62 C9 34 54 02 00 00 E0 E1 C9 34 54 02 00 00 
{65} normal block at 0x0000025434C96FF0, 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 0x0000025434C96F50, 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 0x0000025434C97090, 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 0x0000025434C96960, 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 0x0000025434C96690, 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 0x0000025434C96E10, 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 0x0000025434C97180, 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 0x0000025434C96A00, 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 0x0000025434C96320, 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 0x0000025434C96640, 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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