Task 38685897

Name test_59-GPUGRID_TEST_ATM_40STEP_20261023-32-40-RND8584_0
Workunit 31627351
Created 27 Oct 2026, 23:33:44 UTC
Sent 27 Oct 2026, 23:33:49 UTC
Report deadline 1 Nov 2026, 23:33:49 UTC
Received 28 Oct 2026, 0:52:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629467
Run time 1 hours 17 min 59 sec
CPU time 1 hours 8 min 43 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 8,189.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 675.07 MB
Peak swap size 5.25 GB
Peak disk usage 3.11 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
16:37:23 (13200): wrapper (7.9.26016): starting
16:37:23 (13200): 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
16:37:27 (13200): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:37:27 (13200): 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\12\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\12\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
17:52:04 (13200): C:/Windows/system32/cmd.exe exited; CPU time 4123.656250
17:52:04 (13200): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 79924551 bytes.
Dumping objects ->
{3835230} normal block at 0x000002B69FACCE00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835219} normal block at 0x000002B69DF35050, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x000002B69DF34F70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835197} normal block at 0x000002B69DF34F00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x000002B69DF34E20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835155} normal block at 0x000002B69FB1B6D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835144} normal block at 0x000002B69DF8E080, 141 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) : {3835141} normal block at 0x000002B69DF2FD40, 8 bytes long.
 Data: <  >&#158;&#182;   > 00 00 3E 9E B6 02 00 00 
{3834541} normal block at 0x000002B69DF8D790, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000002B69DF2FAC0, 8 bytes long.
 Data: <&#208;T&#183;&#159;&#182;   > D0 54 B7 9F B6 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002B69DF2DDC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002B69DF260E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000002B69DF35FC0, 16 bytes long.
 Data: < \&#243; &#182;           > 98 5C F3 9D B6 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002B69DF36D30, 16 bytes long.
 Data: <p\&#243; &#182;           > 70 5C F3 9D B6 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002B69DF301B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000002B69DF368D0, 16 bytes long.
 Data: <H\&#243; &#182;           > 48 5C F3 9D B6 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002B69DF35E30, 16 bytes long.
 Data: < \&#243; &#182;           > 20 5C F3 9D B6 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002B69DF36060, 16 bytes long.
 Data: <&#248;[&#243; &#182;           > F8 5B F3 9D B6 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002B69DF35E80, 16 bytes long.
 Data: <&#208;[&#243; &#182;           > D0 5B F3 9D B6 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002B69DF34FE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000002B69DF365B0, 16 bytes long.
 Data: <&#248;&#245;&#241; &#182;           > F8 F5 F1 9D B6 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002B69DF30C90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000002B69DF36830, 16 bytes long.
 Data: <&#208;&#245;&#241; &#182;           > D0 F5 F1 9D B6 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002B69DF36CE0, 16 bytes long.
 Data: <&#168;&#245;&#241; &#182;           > A8 F5 F1 9D B6 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B69DF36380, 16 bytes long.
 Data: < &#245;&#241; &#182;           > 80 F5 F1 9D B6 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002B69DF36100, 16 bytes long.
 Data: <X&#245;&#241; &#182;           > 58 F5 F1 9D B6 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002B69DF367E0, 16 bytes long.
 Data: <0&#245;&#241; &#182;           > 30 F5 F1 9D B6 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002B69DF36920, 16 bytes long.
 Data: < &#245;&#241; &#182;           > 08 F5 F1 9D B6 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002B69DF30750, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000002B69DF35ED0, 16 bytes long.
 Data: <&#224;&#244;&#241; &#182;           > E0 F4 F1 9D B6 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002B69DF1F4E0, 320 bytes long.
 Data: <&#208;^&#243; &#182;   P &#243; &#182;   > D0 5E F3 9D B6 02 00 00 50 07 F3 9D B6 02 00 00 
{275} normal block at 0x000002B69DF36AB0, 16 bytes long.
 Data: <&#176;[&#243; &#182;           > B0 5B F3 9D B6 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002B69DF36330, 16 bytes long.
 Data: < [&#243; &#182;           > 88 5B F3 9D B6 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002B69DF30B10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000002B69DF35F70, 16 bytes long.
 Data: <`[&#243; &#182;           > 60 5B F3 9D B6 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002B69DF308D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000002B69DF36B00, 16 bytes long.
 Data: <&#168;Z&#243; &#182;           > A8 5A F3 9D B6 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002B69DF360B0, 16 bytes long.
 Data: < Z&#243; &#182;           > 80 5A F3 9D B6 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002B69DF36010, 16 bytes long.
 Data: <XZ&#243; &#182;           > 58 5A F3 9D B6 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002B69DF362E0, 16 bytes long.
 Data: <0Z&#243; &#182;           > 30 5A F3 9D B6 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002B69DF36B50, 16 bytes long.
 Data: < Z&#243; &#182;           > 08 5A F3 9D B6 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002B69DF2F070, 16 bytes long.
 Data: <&#224;Y&#243; &#182;           > E0 59 F3 9D B6 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002B69DF2EE90, 16 bytes long.
 Data: <&#176;M&#243; &#182;           > B0 4D F3 9D B6 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002B69DF34DB0, 40 bytes long.
 Data: < &#238;&#242; &#182;   &#208;&#182;&#177;&#159;&#182;   > 90 EE F2 9D B6 02 00 00 D0 B6 B1 9F B6 02 00 00 
{261} normal block at 0x000002B69DF2FCF0, 16 bytes long.
 Data: <&#192;Y&#243; &#182;           > C0 59 F3 9D B6 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002B69DF2EE40, 16 bytes long.
 Data: < Y&#243; &#182;           > 98 59 F3 9D B6 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002B69DF30810, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000002B69DF2FBB0, 16 bytes long.
 Data: <pY&#243; &#182;           > 70 59 F3 9D B6 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002B69DF35970, 992 bytes long.
 Data: <&#176;&#251;&#242; &#182;     &#243; &#182;   > B0 FB F2 9D B6 02 00 00 10 08 F3 9D B6 02 00 00 
{93} normal block at 0x000002B69DF30450, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002B69DF2F610, 16 bytes long.
 Data: < &#232;&#241; &#182;           > 90 E8 F1 9D B6 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002B69DF1E890, 40 bytes long.
 Data: < &#246;&#242; &#182;   P &#243; &#182;   > 10 F6 F2 9D B6 02 00 00 50 04 F3 9D B6 02 00 00 
{70} normal block at 0x000002B69DF2F660, 16 bytes long.
 Data: < &#234;  &#247;           > 80 EA 00 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002B69DF2F9D0, 16 bytes long.
 Data: <@&#233;  &#247;           > 40 E9 00 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002B69DF2F890, 16 bytes long.
 Data: <&#248;W&#253; &#247;           > F8 57 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002B69DF2F840, 16 bytes long.
 Data: <&#216;W&#253; &#247;           > D8 57 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002B69DF2F520, 16 bytes long.
 Data: <P &#253; &#247;           > 50 04 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002B69DF2F8E0, 16 bytes long.
 Data: <0 &#253; &#247;           > 30 04 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002B69DF2F020, 16 bytes long.
 Data: <&#224; &#253; &#247;           > E0 02 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002B69DF2F110, 16 bytes long.
 Data: <  &#253; &#247;           > 10 04 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002B69DF2F2F0, 16 bytes long.
 Data: <p &#253; &#247;           > 70 04 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002B69DF2FB60, 16 bytes long.
 Data: < &#192;&#251; &#247;           > 18 C0 FB 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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