Task 38695391

Name test_786-GPUGRID_TEST_ATM_40STEP_20261023-18-40-RND3388_0
Workunit 31636098
Created 31 Oct 2026, 10:02:35 UTC
Sent 31 Oct 2026, 10:02:44 UTC
Report deadline 5 Nov 2026, 10:02:44 UTC
Received 31 Oct 2026, 10:38:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 593616
Run time 30 min 43 sec
CPU time 30 min 43 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,502.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 720.19 MB
Peak swap size 6.91 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
19:05:04 (41748): wrapper (7.9.26016): starting
19:05:04 (41748): 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
19:05:06 (41748): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:05:06 (41748): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
'DOSKEY' &#130;&#205;&#129;A&#147;&#224;&#149;&#148;&#131;R&#131;}&#131;&#147;&#131;h&#130;&#220;&#130;&#189;&#130;&#205;&#138;O&#149;&#148;&#131;R&#131;}&#131;&#147;&#131;h&#129;A
&#145;&#128;&#141;&#236;&#137;&#194;&#148;\&#130;&#200;&#131;v&#131;&#141;&#131;O&#131;&#137;&#131;&#128;&#130;&#220;&#130;&#189;&#130;&#205;&#131;o&#131;b&#131;` &#131;t&#131;@&#131;C&#131;&#139;&#130;&#198;&#130;&#181;&#130;&#196;&#148;F&#142;&#175;&#130;&#179;&#130;&#234;&#130;&#196;&#130;&#162;&#130;&#220;&#130;&#185;&#130;&#241;&#129;B
  WARNING: The script pyaml.exe is installed in 'D:\ProgramData\BOINC\slots\15\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 'D:\ProgramData\BOINC\slots\15\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
19:38:12 (41748): C:/Windows/system32/cmd.exe exited; CPU time 1843.437500
19:38:12 (41748): 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: 37229063 bytes.
Dumping objects ->
{3835329} normal block at 0x000001E99E430BC0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835318} normal block at 0x000001E99E430FB0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835307} normal block at 0x000001E99E430CA0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835296} normal block at 0x000001E99E430AE0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835285} normal block at 0x000001E99E430A70, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835254} normal block at 0x000001E99E528B80, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835241} normal block at 0x000001E99C4BE580, 8 bytes long.
 Data: <        > 00 00 9E 9C E9 01 00 00 
{3834077} normal block at 0x000001E99C4BDF40, 8 bytes long.
 Data: <&#176;HX     > B0 48 58 9E E9 01 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001E99C4C2DE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001E99C4B6ED0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x000001E99C4C6E40, 16 bytes long.
 Data: < tL             > 08 74 4C 9C E9 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001E99C4C6C10, 16 bytes long.
 Data: < sL             > E0 73 4C 9C E9 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001E99C4C0520, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x000001E99C4C6D00, 16 bytes long.
 Data: <&#184;sL             > B8 73 4C 9C E9 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E99C4C6800, 16 bytes long.
 Data: < sL             > 90 73 4C 9C E9 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E99C4C6BC0, 16 bytes long.
 Data: <hsL             > 68 73 4C 9C E9 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E99C4C6300, 16 bytes long.
 Data: <@sL             > 40 73 4C 9C E9 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E99C4C0FD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x000001E99C4C65D0, 16 bytes long.
 Data: <  K             > E8 98 4B 9C E9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E99C4C0460, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x000001E99C4C6B70, 16 bytes long.
 Data: <&#192; K             > C0 98 4B 9C E9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E99C4C6D50, 16 bytes long.
 Data: <  K             > 98 98 4B 9C E9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E99C4C6A30, 16 bytes long.
 Data: <p K             > 70 98 4B 9C E9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E99C4C6EE0, 16 bytes long.
 Data: <H K             > 48 98 4B 9C E9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E99C4C6DF0, 16 bytes long.
 Data: <  K             > 20 98 4B 9C E9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E99C4C6CB0, 16 bytes long.
 Data: <  K             > F8 97 4B 9C E9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E99C4C0040, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x000001E99C4C69E0, 16 bytes long.
 Data: <&#208; K             > D0 97 4B 9C E9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E99C4B97D0, 320 bytes long.
 Data: < iL     @ L     > E0 69 4C 9C E9 01 00 00 40 00 4C 9C E9 01 00 00 
{281} normal block at 0x000001E99C4C6990, 16 bytes long.
 Data: < sL             > 20 73 4C 9C E9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E99C4C6AD0, 16 bytes long.
 Data: < rL             > F8 72 4C 9C E9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E99C4C0B20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x000001E99C4C6A80, 16 bytes long.
 Data: <&#208;rL             > D0 72 4C 9C E9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E99C4C01C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x000001E99C4C6FD0, 16 bytes long.
 Data: < rL             > 18 72 4C 9C E9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E99C4C6DA0, 16 bytes long.
 Data: < qL             > F0 71 4C 9C E9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E99C4C6E90, 16 bytes long.
 Data: <&#200;qL             > C8 71 4C 9C E9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E99C4C6710, 16 bytes long.
 Data: < qL             > A0 71 4C 9C E9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E99C4C64E0, 16 bytes long.
 Data: <xqL             > 78 71 4C 9C E9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E99C4C62B0, 16 bytes long.
 Data: <PqL             > 50 71 4C 9C E9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E99C4C67B0, 16 bytes long.
 Data: <  L             > E0 12 4C 9C E9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E99C4C12E0, 40 bytes long.
 Data: <&#176;gL       R     > B0 67 4C 9C E9 01 00 00 80 8B 52 9E E9 01 00 00 
{267} normal block at 0x000001E99C4C6940, 16 bytes long.
 Data: <0qL             > 30 71 4C 9C E9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E99C4C6B20, 16 bytes long.
 Data: < qL             > 08 71 4C 9C E9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E99C4C04C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x000001E99C4C6C60, 16 bytes long.
 Data: < pL             > E0 70 4C 9C E9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E99C4C70E0, 992 bytes long.
 Data: <`lL     &#192; L     > 60 6C 4C 9C E9 01 00 00 C0 04 4C 9C E9 01 00 00 
{99} normal block at 0x000001E99C4C0760, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x000001E99C4BDA90, 16 bytes long.
 Data: <p L             > 70 12 4C 9C E9 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x000001E99C4C1270, 40 bytes long.
 Data: < &#218;K     ` L     > 90 DA 4B 9C E9 01 00 00 60 07 4C 9C E9 01 00 00 
{74} normal block at 0x000001E99C4BE940, 16 bytes long.
 Data: <                > 80 EA 86 02 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001E99C4BE8A0, 16 bytes long.
 Data: <@               > 40 E9 86 02 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001E99C4BE030, 16 bytes long.
 Data: < W              > F8 57 83 02 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001E99C4BE800, 16 bytes long.
 Data: <&#216;W              > D8 57 83 02 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E99C4BE7B0, 16 bytes long.
 Data: <P               > 50 04 83 02 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E99C4BE4E0, 16 bytes long.
 Data: <0               > 30 04 83 02 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E99C4BE990, 16 bytes long.
 Data: <                > E0 02 83 02 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E99C4BDEF0, 16 bytes long.
 Data: <                > 10 04 83 02 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E99C4BDF90, 16 bytes long.
 Data: <p               > 70 04 83 02 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E99C4BDE00, 16 bytes long.
 Data: < &#192;              > 18 C0 81 02 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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