Task 38659256

Name test_786-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND0724_0
Workunit 31602808
Created 24 Oct 2026, 13:20:45 UTC
Sent 24 Oct 2026, 13:31:20 UTC
Report deadline 29 Oct 2026, 13:31:20 UTC
Received 24 Oct 2026, 15:58:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 653804
Run time 37 min 13 sec
CPU time 35 min 37 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 13,171.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 696.43 MB
Peak swap size 5.35 GB
Peak disk usage 3.71 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
10:20:51 (10980): wrapper (7.9.26016): starting
10:20:51 (10980): 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
10:20:52 (10980): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:20:52 (10980): 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
10:57:44 (10980): C:/Windows/system32/cmd.exe exited; CPU time 2137.531250
10:57:44 (10980): 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: 46606777 bytes.
Dumping objects ->
{3835276} normal block at 0x000001A6290B6000, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x000001A6290B5510, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x000001A6290B55F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835243} normal block at 0x000001A6274250C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x000001A627425050, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835201} normal block at 0x000001A629056D30, 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) : {3835188} normal block at 0x000001A62741D9F0, 8 bytes long.
 Data: <   '&#166;   > 00 00 80 27 A6 01 00 00 
{3833963} normal block at 0x000001A62741E2B0, 8 bytes long.
 Data: < &#230;O'&#166;   > 10 E6 4F 27 A6 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001A627422010, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001A627416F10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001A627426930, 16 bytes long.
 Data: <HoB'&#166;           > 48 6F 42 27 A6 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001A627426160, 16 bytes long.
 Data: < oB'&#166;           > 20 6F 42 27 A6 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A627420220, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001A6274265C0, 16 bytes long.
 Data: <&#248;nB'&#166;           > F8 6E 42 27 A6 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A627425F30, 16 bytes long.
 Data: <&#208;nB'&#166;           > D0 6E 42 27 A6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A627425E90, 16 bytes long.
 Data: <&#168;nB'&#166;           > A8 6E 42 27 A6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A6274264D0, 16 bytes long.
 Data: < nB'&#166;           > 80 6E 42 27 A6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A627425210, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001A627426200, 16 bytes long.
 Data: <(&#149;A'&#166;           > 28 95 41 27 A6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A6274200A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001A627426BB0, 16 bytes long.
 Data: < &#149;A'&#166;           > 00 95 41 27 A6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A627426070, 16 bytes long.
 Data: <&#216;&#148;A'&#166;           > D8 94 41 27 A6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A627426750, 16 bytes long.
 Data: <&#176;&#148;A'&#166;           > B0 94 41 27 A6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A627426610, 16 bytes long.
 Data: < &#148;A'&#166;           > 88 94 41 27 A6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A627426B60, 16 bytes long.
 Data: <`&#148;A'&#166;           > 60 94 41 27 A6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A627425CB0, 16 bytes long.
 Data: <8&#148;A'&#166;           > 38 94 41 27 A6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A62741F740, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001A627426480, 16 bytes long.
 Data: < &#148;A'&#166;           > 10 94 41 27 A6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A627419410, 320 bytes long.
 Data: < dB'&#166;   @&#247;A'&#166;   > 80 64 42 27 A6 01 00 00 40 F7 41 27 A6 01 00 00 
{277} normal block at 0x000001A627426020, 16 bytes long.
 Data: <`nB'&#166;           > 60 6E 42 27 A6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A627426A20, 16 bytes long.
 Data: <8nB'&#166;           > 38 6E 42 27 A6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A62741FCE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001A627425E40, 16 bytes long.
 Data: < nB'&#166;           > 10 6E 42 27 A6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A6274201C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001A6274262F0, 16 bytes long.
 Data: <XmB'&#166;           > 58 6D 42 27 A6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A6274269D0, 16 bytes long.
 Data: <0mB'&#166;           > 30 6D 42 27 A6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A6274260C0, 16 bytes long.
 Data: < mB'&#166;           > 08 6D 42 27 A6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A627426520, 16 bytes long.
 Data: <&#224;lB'&#166;           > E0 6C 42 27 A6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A627426A70, 16 bytes long.
 Data: <&#184;lB'&#166;           > B8 6C 42 27 A6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A627425C60, 16 bytes long.
 Data: < lB'&#166;           > 90 6C 42 27 A6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A627426430, 16 bytes long.
 Data: < UB'&#166;           > 90 55 42 27 A6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A627425590, 40 bytes long.
 Data: <0dB'&#166;   0m )&#166;   > 30 64 42 27 A6 01 00 00 30 6D 05 29 A6 01 00 00 
{263} normal block at 0x000001A6274267F0, 16 bytes long.
 Data: <plB'&#166;           > 70 6C 42 27 A6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A627426110, 16 bytes long.
 Data: <HlB'&#166;           > 48 6C 42 27 A6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A627420400, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001A6274267A0, 16 bytes long.
 Data: < lB'&#166;           > 20 6C 42 27 A6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A627426C20, 992 bytes long.
 Data: <&#160;gB'&#166;     B'&#166;   > A0 67 42 27 A6 01 00 00 00 04 42 27 A6 01 00 00 
{95} normal block at 0x000001A62741F680, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001A62741E210, 16 bytes long.
 Data: <0QB'&#166;           > 30 51 42 27 A6 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001A627425130, 40 bytes long.
 Data: < &#226;A'&#166;    &#246;A'&#166;   > 10 E2 41 27 A6 01 00 00 80 F6 41 27 A6 01 00 00 
{72} normal block at 0x000001A62741DEA0, 16 bytes long.
 Data: < &#234;7&#255;&#247;           > 80 EA 37 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001A62741E580, 16 bytes long.
 Data: <@&#233;7&#255;&#247;           > 40 E9 37 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A62741DAE0, 16 bytes long.
 Data: <&#248;W4&#255;&#247;           > F8 57 34 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A62741D9A0, 16 bytes long.
 Data: <&#216;W4&#255;&#247;           > D8 57 34 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A62741DE50, 16 bytes long.
 Data: <P 4&#255;&#247;           > 50 04 34 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A62741D950, 16 bytes long.
 Data: <0 4&#255;&#247;           > 30 04 34 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A62741DC20, 16 bytes long.
 Data: <&#224; 4&#255;&#247;           > E0 02 34 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A62741E030, 16 bytes long.
 Data: <  4&#255;&#247;           > 10 04 34 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A62741DB80, 16 bytes long.
 Data: <p 4&#255;&#247;           > 70 04 34 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A62741E530, 16 bytes long.
 Data: < &#192;2&#255;&#247;           > 18 C0 32 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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