Task 38666450

Name test_777-GPUGRID_TEST_ATM_40STEP_20261023-11-40-RND6019_0
Workunit 31609355
Created 25 Oct 2026, 3:18:17 UTC
Sent 25 Oct 2026, 3:23:52 UTC
Report deadline 30 Oct 2026, 3:23:52 UTC
Received 25 Oct 2026, 5:19:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 556534
Run time 58 min 13 sec
CPU time 44 min 19 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 688.45 MB
Peak swap size 5.34 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
05:23:37 (9476): wrapper (7.9.26016): starting
05:23:38 (9476): 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
05:23:45 (9476): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:23:45 (9476): 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\4\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\4\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
06:19:25 (9476): C:/Windows/system32/cmd.exe exited; CPU time 2659.046875
06:19:25 (9476): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 81835446 bytes.
Dumping objects ->
{3835369} normal block at 0x000001DAB78F12C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835358} normal block at 0x000001DAB78F07D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835347} normal block at 0x000001DAB78F0920, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835336} normal block at 0x000001DAB78F0D80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835325} normal block at 0x000001DAB78F0D10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835294} normal block at 0x000001DAB79E74D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835283} normal block at 0x000001DAB79FFC50, 85 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) : {3835280} normal block at 0x000001DAB5D2A9B0, 8 bytes long.
 Data: <  &#204;&#181;&#218;   > 00 00 CC B5 DA 01 00 00 
{3834623} normal block at 0x000001DAB79FEC10, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833989} normal block at 0x000001DAB5D2AC30, 8 bytes long.
 Data: <`l&#167;&#183;&#218;   > 60 6C A7 B7 DA 01 00 00 
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x000001DAB5D36010, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x000001DAB5D1F360, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{310} normal block at 0x000001DAB5D37E10, 16 bytes long.
 Data: <8&#131;&#211;&#181;&#218;           > 38 83 D3 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x000001DAB5D37500, 16 bytes long.
 Data: < &#131;&#211;&#181;&#218;           > 10 83 D3 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x000001DAB5D33910, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{307} normal block at 0x000001DAB5D370A0, 16 bytes long.
 Data: <&#232;&#130;&#211;&#181;&#218;           > E8 82 D3 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x000001DAB5D37910, 16 bytes long.
 Data: <&#192;&#130;&#211;&#181;&#218;           > C0 82 D3 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001DAB5D374B0, 16 bytes long.
 Data: < &#130;&#211;&#181;&#218;           > 98 82 D3 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001DAB5D376E0, 16 bytes long.
 Data: <p&#130;&#211;&#181;&#218;           > 70 82 D3 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001DAB5D2F0A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{302} normal block at 0x000001DAB5D37410, 16 bytes long.
 Data: <&#232;n&#211;&#181;&#218;           > E8 6E D3 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001DAB5D33C70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{300} normal block at 0x000001DAB5D37EB0, 16 bytes long.
 Data: <&#192;n&#211;&#181;&#218;           > C0 6E D3 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001DAB5D378C0, 16 bytes long.
 Data: < n&#211;&#181;&#218;           > 98 6E D3 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001DAB5D37D70, 16 bytes long.
 Data: <pn&#211;&#181;&#218;           > 70 6E D3 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001DAB5D37050, 16 bytes long.
 Data: <Hn&#211;&#181;&#218;           > 48 6E D3 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DAB5D37D20, 16 bytes long.
 Data: < n&#211;&#181;&#218;           > 20 6E D3 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001DAB5D37460, 16 bytes long.
 Data: <&#248;m&#211;&#181;&#218;           > F8 6D D3 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DAB5D33C10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{292} normal block at 0x000001DAB5D37370, 16 bytes long.
 Data: <&#208;m&#211;&#181;&#218;           > D0 6D D3 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DAB5D36DD0, 320 bytes long.
 Data: <ps&#211;&#181;&#218;    <&#211;&#181;&#218;   > 70 73 D3 B5 DA 01 00 00 10 3C D3 B5 DA 01 00 00 
{290} normal block at 0x000001DAB5D37FA0, 16 bytes long.
 Data: <P&#130;&#211;&#181;&#218;           > 50 82 D3 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DAB5D372D0, 16 bytes long.
 Data: <(&#130;&#211;&#181;&#218;           > 28 82 D3 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DAB5D341B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{287} normal block at 0x000001DAB5D37280, 16 bytes long.
 Data: < &#130;&#211;&#181;&#218;           > 00 82 D3 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DAB5D344B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{285} normal block at 0x000001DAB5D37A50, 16 bytes long.
 Data: <H &#211;&#181;&#218;           > 48 81 D3 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DAB5D37B40, 16 bytes long.
 Data: <  &#211;&#181;&#218;           > 20 81 D3 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DAB5D37F50, 16 bytes long.
 Data: <&#248; &#211;&#181;&#218;           > F8 80 D3 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DAB5D37140, 16 bytes long.
 Data: <&#208; &#211;&#181;&#218;           > D0 80 D3 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DAB5D37230, 16 bytes long.
 Data: <&#168; &#211;&#181;&#218;           > A8 80 D3 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DAB5D37E60, 16 bytes long.
 Data: <  &#211;&#181;&#218;           > 80 80 D3 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DAB5D37CD0, 16 bytes long.
 Data: <&#224;&#245;&#210;&#181;&#218;           > E0 F5 D2 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DAB5D2F5E0, 40 bytes long.
 Data: <&#208;|&#211;&#181;&#218;   &#208;t&#158;&#183;&#218;   > D0 7C D3 B5 DA 01 00 00 D0 74 9E B7 DA 01 00 00 
{276} normal block at 0x000001DAB5D37870, 16 bytes long.
 Data: <` &#211;&#181;&#218;           > 60 80 D3 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DAB5D37640, 16 bytes long.
 Data: <8 &#211;&#181;&#218;           > 38 80 D3 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DAB5D34450, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{273} normal block at 0x000001DAB5D37AF0, 16 bytes long.
 Data: <  &#211;&#181;&#218;           > 10 80 D3 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DAB5D38010, 992 bytes long.
 Data: <&#240;z&#211;&#181;&#218;   PD&#211;&#181;&#218;   > F0 7A D3 B5 DA 01 00 00 50 44 D3 B5 DA 01 00 00 
{108} normal block at 0x000001DAB5D339D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{107} normal block at 0x000001DAB5D2A730, 16 bytes long.
 Data: <0&#240;&#210;&#181;&#218;           > 30 F0 D2 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{106} normal block at 0x000001DAB5D2F030, 40 bytes long.
 Data: <0&#167;&#210;&#181;&#218;   &#208;9&#211;&#181;&#218;   > 30 A7 D2 B5 DA 01 00 00 D0 39 D3 B5 DA 01 00 00 
{85} normal block at 0x000001DAB5D2B180, 16 bytes long.
 Data: < &#234;) &#247;           > 80 EA 29 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001DAB5D2A5F0, 16 bytes long.
 Data: <@&#233;) &#247;           > 40 E9 29 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001DAB5D2B310, 16 bytes long.
 Data: <&#248;W& &#247;           > F8 57 26 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001DAB5D2ACD0, 16 bytes long.
 Data: <&#216;W& &#247;           > D8 57 26 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000001DAB5D2AFF0, 16 bytes long.
 Data: <P & &#247;           > 50 04 26 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000001DAB5D2A7D0, 16 bytes long.
 Data: <0 & &#247;           > 30 04 26 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000001DAB5D2AE60, 16 bytes long.
 Data: <&#224; & &#247;           > E0 02 26 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001DAB5D2B130, 16 bytes long.
 Data: <  & &#247;           > 10 04 26 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001DAB5D2A960, 16 bytes long.
 Data: <p & &#247;           > 70 04 26 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001DAB5D2A910, 16 bytes long.
 Data: < &#192;$ &#247;           > 18 C0 24 19 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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