Task 38666893

Name test_1491-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND5975_1
Workunit 31609580
Created 25 Oct 2026, 5:19:23 UTC
Sent 25 Oct 2026, 5:28:22 UTC
Report deadline 30 Oct 2026, 5:28:22 UTC
Received 25 Oct 2026, 6:48:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651274
Run time 26 min 59 sec
CPU time 25 min 11 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,502.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 722.94 MB
Peak swap size 6.92 GB
Peak disk usage 3.74 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
01:22:28 (34840): wrapper (7.9.26016): starting
01:22:28 (34840): 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
01:22:29 (34840): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:22:29 (34840): 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\18\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\18\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
01:48:18 (34840): C:/Windows/system32/cmd.exe exited; CPU time 1511.390625
01:48:18 (34840): 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: 27155063 bytes.
Dumping objects ->
{3835249} normal block at 0x000001BE4B0ED5A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x000001BE49384660, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835227} normal block at 0x000001BE493845F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835216} normal block at 0x000001BE493847B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835205} normal block at 0x000001BE49384740, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835174} normal block at 0x000001BE4B13B870, 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) : {3835161} normal block at 0x000001BE49381440, 8 bytes long.
 Data: <   I&#190;   > 00 00 81 49 BE 01 00 00 
{3833955} normal block at 0x000001BE49380770, 8 bytes long.
 Data: <`&#235;EI&#190;   > 60 EB 45 49 BE 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001BE49375E40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001BE49377CF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001BE49385EB0, 16 bytes long.
 Data: < V8I&#190;           > 88 56 38 49 BE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BE49385CD0, 16 bytes long.
 Data: <`V8I&#190;           > 60 56 38 49 BE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001BE4937FC00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001BE49385FF0, 16 bytes long.
 Data: <8V8I&#190;           > 38 56 38 49 BE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BE49385D70, 16 bytes long.
 Data: < V8I&#190;           > 10 56 38 49 BE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BE493857D0, 16 bytes long.
 Data: <&#232;U8I&#190;           > E8 55 38 49 BE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BE493861D0, 16 bytes long.
 Data: <&#192;U8I&#190;           > C0 55 38 49 BE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001BE49384820, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001BE49386540, 16 bytes long.
 Data: <&#184;&#159;7I&#190;           > B8 9F 37 49 BE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BE4937F840, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001BE49385BE0, 16 bytes long.
 Data: < &#159;7I&#190;           > 90 9F 37 49 BE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BE49386180, 16 bytes long.
 Data: <h&#159;7I&#190;           > 68 9F 37 49 BE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BE49385E10, 16 bytes long.
 Data: <@&#159;7I&#190;           > 40 9F 37 49 BE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BE49385F00, 16 bytes long.
 Data: < &#159;7I&#190;           > 18 9F 37 49 BE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BE49385AA0, 16 bytes long.
 Data: <&#240;&#158;7I&#190;           > F0 9E 37 49 BE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BE49385DC0, 16 bytes long.
 Data: <&#200;&#158;7I&#190;           > C8 9E 37 49 BE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BE4937F7E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001BE49385D20, 16 bytes long.
 Data: <&#160;&#158;7I&#190;           > A0 9E 37 49 BE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BE49379EA0, 320 bytes long.
 Data: < ]8I&#190;   &#224;&#247;7I&#190;   > 20 5D 38 49 BE 01 00 00 E0 F7 37 49 BE 01 00 00 
{273} normal block at 0x000001BE49386130, 16 bytes long.
 Data: <&#160;U8I&#190;           > A0 55 38 49 BE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BE49386720, 16 bytes long.
 Data: <xU8I&#190;           > 78 55 38 49 BE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BE4937F6C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001BE49385910, 16 bytes long.
 Data: <PU8I&#190;           > 50 55 38 49 BE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BE493803E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001BE49386090, 16 bytes long.
 Data: < T8I&#190;           > 98 54 38 49 BE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BE49385B40, 16 bytes long.
 Data: <pT8I&#190;           > 70 54 38 49 BE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BE493860E0, 16 bytes long.
 Data: <HT8I&#190;           > 48 54 38 49 BE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BE49385E60, 16 bytes long.
 Data: < T8I&#190;           > 20 54 38 49 BE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BE49380BD0, 16 bytes long.
 Data: <&#248;S8I&#190;           > F8 53 38 49 BE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BE49380720, 16 bytes long.
 Data: <&#208;S8I&#190;           > D0 53 38 49 BE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BE493815D0, 16 bytes long.
 Data: < H8I&#190;           > 90 48 38 49 BE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001BE49384890, 40 bytes long.
 Data: <&#208; 8I&#190;   p&#184; K&#190;   > D0 15 38 49 BE 01 00 00 70 B8 13 4B BE 01 00 00 
{259} normal block at 0x000001BE49380900, 16 bytes long.
 Data: <&#176;S8I&#190;           > B0 53 38 49 BE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001BE49381490, 16 bytes long.
 Data: < S8I&#190;           > 88 53 38 49 BE 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001BE493805C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001BE493813F0, 16 bytes long.
 Data: <`S8I&#190;           > 60 53 38 49 BE 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001BE49385360, 992 bytes long.
 Data: <&#240; 8I&#190;   &#192; 8I&#190;   > F0 13 38 49 BE 01 00 00 C0 05 38 49 BE 01 00 00 
{91} normal block at 0x000001BE4937FCC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001BE493806D0, 16 bytes long.
 Data: <P&#231;6I&#190;           > 50 E7 36 49 BE 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001BE4936E750, 40 bytes long.
 Data: <&#208; 8I&#190;   &#192;&#252;7I&#190;   > D0 06 38 49 BE 01 00 00 C0 FC 37 49 BE 01 00 00 
{68} normal block at 0x000001BE49380860, 16 bytes long.
 Data: < &#234;&#184;&#171;&#246;           > 80 EA B8 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001BE49380AE0, 16 bytes long.
 Data: <@&#233;&#184;&#171;&#246;           > 40 E9 B8 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001BE49380DB0, 16 bytes long.
 Data: <&#248;W&#181;&#171;&#246;           > F8 57 B5 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BE49380F40, 16 bytes long.
 Data: <&#216;W&#181;&#171;&#246;           > D8 57 B5 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BE49380EA0, 16 bytes long.
 Data: <P &#181;&#171;&#246;           > 50 04 B5 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BE49381210, 16 bytes long.
 Data: <0 &#181;&#171;&#246;           > 30 04 B5 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BE49380CC0, 16 bytes long.
 Data: <&#224; &#181;&#171;&#246;           > E0 02 B5 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001BE49380810, 16 bytes long.
 Data: <  &#181;&#171;&#246;           > 10 04 B5 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001BE49380FE0, 16 bytes long.
 Data: <p &#181;&#171;&#246;           > 70 04 B5 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001BE49380F90, 16 bytes long.
 Data: < &#192;&#179;&#171;&#246;           > 18 C0 B3 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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