Task 38662081

Name test_777-GPUGRID_TEST_ATM_40STEP_20261023-4-40-RND6019_2
Workunit 31602218
Created 24 Oct 2026, 17:28:01 UTC
Sent 24 Oct 2026, 17:33:17 UTC
Report deadline 29 Oct 2026, 17:33:17 UTC
Received 24 Oct 2026, 20:31:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654728
Run time 1 hours 4 min 55 sec
CPU time 1 hours 4 min 55 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,255.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 660.00 MB
Peak swap size 3.69 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
13:59:57 (1860): wrapper (7.9.26016): starting
13:59:57 (1860): 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
13:59:58 (1860): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:59:58 (1860): 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
15:08:25 (1860): C:/Windows/system32/cmd.exe exited; CPU time 3895.156250
15:08:25 (1860): 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: 52195313 bytes.
Dumping objects ->
{3835276} normal block at 0x0000021772944B10, 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 0x0000021772944410, 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 0x0000021772944AA0, 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 0x00000217729444F0, 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 0x0000021772944720, 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 0x0000021774714460, 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 0x000002177293F6C0, 8 bytes long.
 Data: <  &#224;r    > 00 00 E0 72 17 02 00 00 
{3833957} normal block at 0x000002177293F760, 8 bytes long.
 Data: <&#208;Hzt    > D0 48 7A 74 17 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000021772941030, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021772935E60, 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 0x0000021772945870, 16 bytes long.
 Data: <&#168;T&#148;r            > A8 54 94 72 17 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021772945960, 16 bytes long.
 Data: < T&#148;r            > 80 54 94 72 17 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002177293F070, 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 0x0000021772945AA0, 16 bytes long.
 Data: <XT&#148;r            > 58 54 94 72 17 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000217729458C0, 16 bytes long.
 Data: <0T&#148;r            > 30 54 94 72 17 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021772945820, 16 bytes long.
 Data: < T&#148;r            > 08 54 94 72 17 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021772945D20, 16 bytes long.
 Data: <&#224;S&#148;r            > E0 53 94 72 17 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021772944870, 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 0x0000021772945CD0, 16 bytes long.
 Data: < &#142;&#147;r            > 98 8E 93 72 17 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002177293E830, 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 0x0000021772946360, 16 bytes long.
 Data: <p&#142;&#147;r            > 70 8E 93 72 17 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000217729457D0, 16 bytes long.
 Data: <H&#142;&#147;r            > 48 8E 93 72 17 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021772945A50, 16 bytes long.
 Data: < &#142;&#147;r            > 20 8E 93 72 17 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021772945FF0, 16 bytes long.
 Data: <&#248; &#147;r            > F8 8D 93 72 17 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021772945780, 16 bytes long.
 Data: <&#208; &#147;r            > D0 8D 93 72 17 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000217729455F0, 16 bytes long.
 Data: <&#168; &#147;r            > A8 8D 93 72 17 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002177293E8F0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{276} normal block at 0x0000021772946540, 16 bytes long.
 Data: <  &#147;r            > 80 8D 93 72 17 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021772938D80, 320 bytes long.
 Data: <@e&#148;r    &#240;&#232;&#147;r    > 40 65 94 72 17 02 00 00 F0 E8 93 72 17 02 00 00 
{274} normal block at 0x0000021772945690, 16 bytes long.
 Data: <&#192;S&#148;r            > C0 53 94 72 17 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021772946220, 16 bytes long.
 Data: < S&#148;r            > 98 53 94 72 17 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002177293EA10, 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 0x0000021772945C80, 16 bytes long.
 Data: <pS&#148;r            > 70 53 94 72 17 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002177293EE30, 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 0x0000021772945910, 16 bytes long.
 Data: <&#184;R&#148;r            > B8 52 94 72 17 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021772945FA0, 16 bytes long.
 Data: < R&#148;r            > 90 52 94 72 17 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000217729459B0, 16 bytes long.
 Data: <hR&#148;r            > 68 52 94 72 17 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021772945C30, 16 bytes long.
 Data: <@R&#148;r            > 40 52 94 72 17 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002177293F5D0, 16 bytes long.
 Data: < R&#148;r            > 18 52 94 72 17 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002177293F530, 16 bytes long.
 Data: <&#240;Q&#148;r            > F0 51 94 72 17 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021772940390, 16 bytes long.
 Data: <&#224;H&#148;r            > E0 48 94 72 17 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000217729448E0, 40 bytes long.
 Data: <  &#148;r    `Dqt    > 90 03 94 72 17 02 00 00 60 44 71 74 17 02 00 00 
{260} normal block at 0x0000021772940340, 16 bytes long.
 Data: <&#208;Q&#148;r            > D0 51 94 72 17 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002177293FF30, 16 bytes long.
 Data: <&#168;Q&#148;r            > A8 51 94 72 17 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002177293E6B0, 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 0x00000217729402F0, 16 bytes long.
 Data: < Q&#148;r            > 80 51 94 72 17 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021772945180, 992 bytes long.
 Data: <&#240; &#148;r    &#176;&#230;&#147;r    > F0 02 94 72 17 02 00 00 B0 E6 93 72 17 02 00 00 
{92} normal block at 0x000002177293EFB0, 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 0x000002177293F9E0, 16 bytes long.
 Data: <&#192;&#238;&#146;r            > C0 EE 92 72 17 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002177292EEC0, 40 bytes long.
 Data: <&#224;&#249;&#147;r    &#176;&#239;&#147;r    > E0 F9 93 72 17 02 00 00 B0 EF 93 72 17 02 00 00 
{69} normal block at 0x000002177293F8A0, 16 bytes long.
 Data: < &#234;P&#186;&#247;           > 80 EA 50 BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021772940020, 16 bytes long.
 Data: <@&#233;P&#186;&#247;           > 40 E9 50 BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002177293F850, 16 bytes long.
 Data: <&#248;WM&#186;&#247;           > F8 57 4D BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002177293F670, 16 bytes long.
 Data: <&#216;WM&#186;&#247;           > D8 57 4D BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002177293F8F0, 16 bytes long.
 Data: <P M&#186;&#247;           > 50 04 4D BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002177293FE40, 16 bytes long.
 Data: <0 M&#186;&#247;           > 30 04 4D BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002177293F710, 16 bytes long.
 Data: <&#224; M&#186;&#247;           > E0 02 4D BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021772940160, 16 bytes long.
 Data: <  M&#186;&#247;           > 10 04 4D BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021772940200, 16 bytes long.
 Data: <p M&#186;&#247;           > 70 04 4D BA F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000217729402A0, 16 bytes long.
 Data: < &#192;K&#186;&#247;           > 18 C0 4B BA F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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