Task 38660207

Name test_1985-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND6993_0
Workunit 31603734
Created 24 Oct 2026, 13:49:23 UTC
Sent 24 Oct 2026, 17:21:18 UTC
Report deadline 29 Oct 2026, 17:21:18 UTC
Received 27 Oct 2026, 6:26:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648742
Run time 21 min 4 sec
CPU time 19 min 7 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 17,844.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 765.60 MB
Peak swap size 12.98 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
07:05:58 (4208): wrapper (7.9.26016): starting
07:05:58 (4208): 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
07:06:00 (4208): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:06:00 (4208): 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\3\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\3\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
07:26:13 (4208): C:/Windows/system32/cmd.exe exited; CPU time 1147.140625
07:26:13 (4208): 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: 21519729 bytes.
Dumping objects ->
{3835449} normal block at 0x000001BB63125100, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835438} normal block at 0x000001BB63125090, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835427} normal block at 0x000001BB63124FB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835416} normal block at 0x000001BB63124E60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835405} normal block at 0x000001BB63124D80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835374} normal block at 0x000001BB64EBC2B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835363} normal block at 0x000001BB64ECF100, 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) : {3835360} normal block at 0x000001BB6311D4B0, 8 bytes long.
 Data: <  &#217;d&#187;   > 00 00 D9 64 BB 01 00 00 
{3834646} normal block at 0x000001BB64ECF1B0, 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 0x000001BB6311D000, 8 bytes long.
 Data: <P&#222; c&#187;   > 50 DE 10 63 BB 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001BB63120900, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001BB63116260, 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 0x000001BB63126580, 16 bytes long.
 Data: <(m c&#187;           > 28 6D 12 63 BB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001BB63125AE0, 16 bytes long.
 Data: < m c&#187;           > 00 6D 12 63 BB 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BB6311F070, 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 0x000001BB631260D0, 16 bytes long.
 Data: <&#216;l c&#187;           > D8 6C 12 63 BB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BB63126800, 16 bytes long.
 Data: <&#176;l c&#187;           > B0 6C 12 63 BB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BB63126440, 16 bytes long.
 Data: < l c&#187;           > 88 6C 12 63 BB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BB63125D10, 16 bytes long.
 Data: <`l c&#187;           > 60 6C 12 63 BB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BB63125250, 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 0x000001BB63125A40, 16 bytes long.
 Data: <(&#184; c&#187;           > 28 B8 10 63 BB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BB6311F550, 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 0x000001BB63126940, 16 bytes long.
 Data: < &#184; c&#187;           > 00 B8 10 63 BB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BB63125EF0, 16 bytes long.
 Data: <&#216;&#183; c&#187;           > D8 B7 10 63 BB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BB631268F0, 16 bytes long.
 Data: <&#176;&#183; c&#187;           > B0 B7 10 63 BB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BB63125C70, 16 bytes long.
 Data: < &#183; c&#187;           > 88 B7 10 63 BB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BB63126710, 16 bytes long.
 Data: <`&#183; c&#187;           > 60 B7 10 63 BB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BB63126990, 16 bytes long.
 Data: <8&#183; c&#187;           > 38 B7 10 63 BB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BB6311F4F0, 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 0x000001BB63125C20, 16 bytes long.
 Data: < &#183; c&#187;           > 10 B7 10 63 BB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BB6310B710, 320 bytes long.
 Data: < \ c&#187;   &#240;&#244; c&#187;   > 20 5C 12 63 BB 01 00 00 F0 F4 11 63 BB 01 00 00 
{274} normal block at 0x000001BB63126210, 16 bytes long.
 Data: <@l c&#187;           > 40 6C 12 63 BB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BB63126620, 16 bytes long.
 Data: < l c&#187;           > 18 6C 12 63 BB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BB6311E9B0, 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 0x000001BB631266C0, 16 bytes long.
 Data: <&#240;k c&#187;           > F0 6B 12 63 BB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BB6311F190, 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 0x000001BB63125DB0, 16 bytes long.
 Data: <8k c&#187;           > 38 6B 12 63 BB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BB63126350, 16 bytes long.
 Data: < k c&#187;           > 10 6B 12 63 BB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BB631267B0, 16 bytes long.
 Data: <&#232;j c&#187;           > E8 6A 12 63 BB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BB63125F90, 16 bytes long.
 Data: <&#192;j c&#187;           > C0 6A 12 63 BB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BB63126120, 16 bytes long.
 Data: < j c&#187;           > 98 6A 12 63 BB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BB63126080, 16 bytes long.
 Data: <pj c&#187;           > 70 6A 12 63 BB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BB63126030, 16 bytes long.
 Data: <&#224;Q c&#187;           > E0 51 12 63 BB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BB631251E0, 40 bytes long.
 Data: <0` c&#187;   &#176;&#194;&#235;d&#187;   > 30 60 12 63 BB 01 00 00 B0 C2 EB 64 BB 01 00 00 
{260} normal block at 0x000001BB63126170, 16 bytes long.
 Data: <Pj c&#187;           > 50 6A 12 63 BB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001BB63125D60, 16 bytes long.
 Data: <(j c&#187;           > 28 6A 12 63 BB 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001BB6311F490, 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 0x000001BB63126760, 16 bytes long.
 Data: < j c&#187;           > 00 6A 12 63 BB 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001BB63126A00, 992 bytes long.
 Data: <`g c&#187;    &#244; c&#187;   > 60 67 12 63 BB 01 00 00 90 F4 11 63 BB 01 00 00 
{92} normal block at 0x000001BB6311EC50, 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 0x000001BB6311D9B0, 16 bytes long.
 Data: <&#192;> c&#187;           > C0 3E 11 63 BB 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001BB63113EC0, 40 bytes long.
 Data: <&#176;&#217; c&#187;   P&#236; c&#187;   > B0 D9 11 63 BB 01 00 00 50 EC 11 63 BB 01 00 00 
{69} normal block at 0x000001BB6311D640, 16 bytes long.
 Data: < &#234;s'&#247;           > 80 EA 73 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001BB6311D230, 16 bytes long.
 Data: <@&#233;s'&#247;           > 40 E9 73 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001BB6311D6E0, 16 bytes long.
 Data: <&#248;Wp'&#247;           > F8 57 70 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001BB6311D370, 16 bytes long.
 Data: <&#216;Wp'&#247;           > D8 57 70 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BB6311D780, 16 bytes long.
 Data: <P p'&#247;           > 50 04 70 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BB6311D5F0, 16 bytes long.
 Data: <0 p'&#247;           > 30 04 70 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BB6311D5A0, 16 bytes long.
 Data: <&#224; p'&#247;           > E0 02 70 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BB6311CE20, 16 bytes long.
 Data: <  p'&#247;           > 10 04 70 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001BB6311D320, 16 bytes long.
 Data: <p p'&#247;           > 70 04 70 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001BB6311CD30, 16 bytes long.
 Data: < &#192;n'&#247;           > 18 C0 6E 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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