Task 38686322

Name test_676-GPUGRID_TEST_ATM_40STEP_20261023-27-40-RND3088_0
Workunit 31627757
Created 28 Oct 2026, 1:57:02 UTC
Sent 28 Oct 2026, 1:57:05 UTC
Report deadline 2 Nov 2026, 1:57:05 UTC
Received 28 Oct 2026, 6:21:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550227
Run time 1 hours 32 min 32 sec
CPU time 1 hours 18 min 33 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,806.17 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 675.71 MB
Peak swap size 5.24 GB
Peak disk usage 3.49 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:50:55 (4360): wrapper (7.9.26016): starting
21:50:55 (4360): 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
21:51:00 (4360): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:51:00 (4360): 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\2\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\2\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
23:20:32 (4360): C:/Windows/system32/cmd.exe exited; CPU time 4713.687500
23:20:32 (4360): 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: 78912649 bytes.
Dumping objects ->
{3835221} normal block at 0x00000211F5271720, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x00000211F52716B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835199} normal block at 0x00000211F5271800, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835188} normal block at 0x00000211F52712C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835177} normal block at 0x00000211F52713A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835146} normal block at 0x00000211F5363430, 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) : {3835133} normal block at 0x00000211F38877E0, 8 bytes long.
 Data: <   &#243;    > 00 00 7F F3 11 02 00 00 
{3833949} normal block at 0x00000211F3888230, 8 bytes long.
 Data: <&#192;4?&#245;    > C0 34 3F F5 11 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000211F3892230, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000211F387AFD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x00000211F3894030, 16 bytes long.
 Data: < W&#137;&#243;            > 18 57 89 F3 11 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000211F38934F0, 16 bytes long.
 Data: <&#240;V&#137;&#243;            > F0 56 89 F3 11 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000211F388E3B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x00000211F3893F90, 16 bytes long.
 Data: <&#200;V&#137;&#243;            > C8 56 89 F3 11 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000211F3893D10, 16 bytes long.
 Data: <&#160;V&#137;&#243;            > A0 56 89 F3 11 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000211F3893C20, 16 bytes long.
 Data: <xV&#137;&#243;            > 78 56 89 F3 11 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000211F3893D60, 16 bytes long.
 Data: <PV&#137;&#243;            > 50 56 89 F3 11 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000211F388CA70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x00000211F3893EF0, 16 bytes long.
 Data: < 1&#137;&#243;            > 08 31 89 F3 11 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000211F388DF30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x00000211F3894120, 16 bytes long.
 Data: <&#224;0&#137;&#243;            > E0 30 89 F3 11 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000211F3893E50, 16 bytes long.
 Data: <&#184;0&#137;&#243;            > B8 30 89 F3 11 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000211F3893630, 16 bytes long.
 Data: < 0&#137;&#243;            > 90 30 89 F3 11 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000211F3893F40, 16 bytes long.
 Data: <h0&#137;&#243;            > 68 30 89 F3 11 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000211F3893900, 16 bytes long.
 Data: <@0&#137;&#243;            > 40 30 89 F3 11 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000211F38932C0, 16 bytes long.
 Data: < 0&#137;&#243;            > 18 30 89 F3 11 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000211F388EBF0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{272} normal block at 0x00000211F3893DB0, 16 bytes long.
 Data: <&#240;/&#137;&#243;            > F0 2F 89 F3 11 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000211F3892FF0, 320 bytes long.
 Data: <&#176;=&#137;&#243;    &#240;&#235; &#243;    > B0 3D 89 F3 11 02 00 00 F0 EB 88 F3 11 02 00 00 
{270} normal block at 0x00000211F3893860, 16 bytes long.
 Data: <0V&#137;&#243;            > 30 56 89 F3 11 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000211F3893CC0, 16 bytes long.
 Data: < V&#137;&#243;            > 08 56 89 F3 11 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000211F388DDB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x00000211F38938B0, 16 bytes long.
 Data: <&#224;U&#137;&#243;            > E0 55 89 F3 11 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000211F388E770, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x00000211F38935E0, 16 bytes long.
 Data: <(U&#137;&#243;            > 28 55 89 F3 11 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000211F3893B30, 16 bytes long.
 Data: < U&#137;&#243;            > 00 55 89 F3 11 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000211F3893810, 16 bytes long.
 Data: <&#216;T&#137;&#243;            > D8 54 89 F3 11 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000211F3893FE0, 16 bytes long.
 Data: <&#176;T&#137;&#243;            > B0 54 89 F3 11 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000211F3893770, 16 bytes long.
 Data: < T&#137;&#243;            > 88 54 89 F3 11 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000211F3893EA0, 16 bytes long.
 Data: <`T&#137;&#243;            > 60 54 89 F3 11 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000211F38940D0, 16 bytes long.
 Data: < &#205; &#243;            > 10 CD 88 F3 11 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000211F388CD10, 40 bytes long.
 Data: <&#208;@&#137;&#243;    046&#245;    > D0 40 89 F3 11 02 00 00 30 34 36 F5 11 02 00 00 
{256} normal block at 0x00000211F3893E00, 16 bytes long.
 Data: <@T&#137;&#243;            > 40 54 89 F3 11 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000211F3893590, 16 bytes long.
 Data: < T&#137;&#243;            > 18 54 89 F3 11 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000211F388E110, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x00000211F3893400, 16 bytes long.
 Data: <&#240;S&#137;&#243;            > F0 53 89 F3 11 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000211F38953F0, 992 bytes long.
 Data: < 4&#137;&#243;     &#225; &#243;    > 00 34 89 F3 11 02 00 00 10 E1 88 F3 11 02 00 00 
{88} normal block at 0x00000211F388E470, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x00000211F38876F0, 16 bytes long.
 Data: <&#224;&#202; &#243;            > E0 CA 88 F3 11 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x00000211F388CAE0, 40 bytes long.
 Data: <&#240;v &#243;    p&#228; &#243;    > F0 76 88 F3 11 02 00 00 70 E4 88 F3 11 02 00 00 
{65} normal block at 0x00000211F38882D0, 16 bytes long.
 Data: < &#234;Q&#201;&#247;           > 80 EA 51 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000211F3888410, 16 bytes long.
 Data: <@&#233;Q&#201;&#247;           > 40 E9 51 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000211F3887880, 16 bytes long.
 Data: <&#248;WN&#201;&#247;           > F8 57 4E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000211F3888000, 16 bytes long.
 Data: <&#216;WN&#201;&#247;           > D8 57 4E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000211F3887FB0, 16 bytes long.
 Data: <P N&#201;&#247;           > 50 04 4E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000211F3888190, 16 bytes long.
 Data: <0 N&#201;&#247;           > 30 04 4E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000211F3887B50, 16 bytes long.
 Data: <&#224; N&#201;&#247;           > E0 02 4E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000211F3888050, 16 bytes long.
 Data: <  N&#201;&#247;           > 10 04 4E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000211F3887790, 16 bytes long.
 Data: <p N&#201;&#247;           > 70 04 4E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000211F3887F60, 16 bytes long.
 Data: < &#192;L&#201;&#247;           > 18 C0 4C C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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