Task 38683478

Name test_539-GPUGRID_TEST_ATM_40STEP_20261023-32-40-RND8757_0
Workunit 31625033
Created 27 Oct 2026, 11:57:54 UTC
Sent 27 Oct 2026, 11:58:02 UTC
Report deadline 1 Nov 2026, 11:58:02 UTC
Received 27 Oct 2026, 20:08:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613000
Run time 1 hours 2 min 12 sec
CPU time 1 hours 2 min 12 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 3,094.79 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 638.37 MB
Peak swap size 2.17 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
19:24:01 (13176): wrapper (7.9.26016): starting
19:24:02 (13176): 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
19:24:15 (13176): Library/usr/bin/tar.exe exited; CPU time 0.109375
19:24:16 (13176): 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
21:07:24 (13176): C:/Windows/system32/cmd.exe exited; CPU time 3732.031250
21:07:24 (13176): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 113083275 bytes.
Dumping objects ->
{3835217} normal block at 0x0000019B64BC0A70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x0000019B64BC0F40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835195} normal block at 0x0000019B64BC0C30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835184} normal block at 0x0000019B64BC0BC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835173} normal block at 0x0000019B64BC0ED0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835142} normal block at 0x0000019B64D39610, 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) : {3835128} normal block at 0x0000019B63178310, 8 bytes long.
 Data: <   c&#155;   > 00 00 13 63 9B 01 00 00 
{3833963} normal block at 0x0000019B631782C0, 8 bytes long.
 Data: <@M&#220;d&#155;   > 40 4D DC 64 9B 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000019B63183EC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000019B63166A50, 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 0x0000019B63185680, 16 bytes long.
 Data: <xq c&#155;           > 78 71 18 63 9B 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000019B63184E10, 16 bytes long.
 Data: <Pq c&#155;           > 50 71 18 63 9B 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000019B6317D100, 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 0x0000019B631853B0, 16 bytes long.
 Data: <(q c&#155;           > 28 71 18 63 9B 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019B631859A0, 16 bytes long.
 Data: < q c&#155;           > 00 71 18 63 9B 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019B63185360, 16 bytes long.
 Data: <&#216;p c&#155;           > D8 70 18 63 9B 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019B63185950, 16 bytes long.
 Data: <&#176;p c&#155;           > B0 70 18 63 9B 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019B6317D580, 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 0x0000019B63184FF0, 16 bytes long.
 Data: <&#232;i c&#155;           > E8 69 16 63 9B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019B6317C7A0, 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 0x0000019B63185B80, 16 bytes long.
 Data: <&#192;i c&#155;           > C0 69 16 63 9B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019B63185270, 16 bytes long.
 Data: < i c&#155;           > 98 69 16 63 9B 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019B63185130, 16 bytes long.
 Data: <pi c&#155;           > 70 69 16 63 9B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019B63185590, 16 bytes long.
 Data: <Hi c&#155;           > 48 69 16 63 9B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019B631852C0, 16 bytes long.
 Data: < i c&#155;           > 20 69 16 63 9B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019B63185090, 16 bytes long.
 Data: <&#248;h c&#155;           > F8 68 16 63 9B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019B6317CA40, 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 0x0000019B63184F50, 16 bytes long.
 Data: <&#208;h c&#155;           > D0 68 16 63 9B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019B631668D0, 320 bytes long.
 Data: <PO c&#155;   @&#202; c&#155;   > 50 4F 18 63 9B 01 00 00 40 CA 17 63 9B 01 00 00 
{277} normal block at 0x0000019B63185180, 16 bytes long.
 Data: < p c&#155;           > 90 70 18 63 9B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019B63185860, 16 bytes long.
 Data: <hp c&#155;           > 68 70 18 63 9B 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019B6317D2E0, 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 0x0000019B63185450, 16 bytes long.
 Data: <@p c&#155;           > 40 70 18 63 9B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019B6317D400, 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 0x0000019B63185540, 16 bytes long.
 Data: < o c&#155;           > 88 6F 18 63 9B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019B63185220, 16 bytes long.
 Data: <`o c&#155;           > 60 6F 18 63 9B 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019B63184DC0, 16 bytes long.
 Data: <8o c&#155;           > 38 6F 18 63 9B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019B63185A40, 16 bytes long.
 Data: < o c&#155;           > 10 6F 18 63 9B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019B63185040, 16 bytes long.
 Data: <&#232;n c&#155;           > E8 6E 18 63 9B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019B63184EB0, 16 bytes long.
 Data: <&#192;n c&#155;           > C0 6E 18 63 9B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019B63185810, 16 bytes long.
 Data: < &#220; c&#155;           > 10 DC 17 63 9B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019B6317DC10, 40 bytes long.
 Data: < X c&#155;    &#150;&#211;d&#155;   > 10 58 18 63 9B 01 00 00 10 96 D3 64 9B 01 00 00 
{263} normal block at 0x0000019B631850E0, 16 bytes long.
 Data: <&#160;n c&#155;           > A0 6E 18 63 9B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019B63184D70, 16 bytes long.
 Data: <xn c&#155;           > 78 6E 18 63 9B 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019B6317CB60, 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 0x0000019B63185B30, 16 bytes long.
 Data: <Pn c&#155;           > 50 6E 18 63 9B 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019B63186E50, 992 bytes long.
 Data: <0[ c&#155;   `&#203; c&#155;   > 30 5B 18 63 9B 01 00 00 60 CB 17 63 9B 01 00 00 
{95} normal block at 0x0000019B6317C980, 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 0x0000019B63177690, 16 bytes long.
 Data: < &#216; c&#155;           > 20 D8 17 63 9B 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000019B6317D820, 40 bytes long.
 Data: < v c&#155;    &#201; c&#155;   > 90 76 17 63 9B 01 00 00 80 C9 17 63 9B 01 00 00 
{72} normal block at 0x0000019B63178450, 16 bytes long.
 Data: < &#234;d &#247;           > 80 EA 64 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000019B631781D0, 16 bytes long.
 Data: <@&#233;d &#247;           > 40 E9 64 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000019B63177AA0, 16 bytes long.
 Data: <&#248;Wa &#247;           > F8 57 61 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000019B63178400, 16 bytes long.
 Data: <&#216;Wa &#247;           > D8 57 61 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019B631780E0, 16 bytes long.
 Data: <P a &#247;           > 50 04 61 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019B631777D0, 16 bytes long.
 Data: <0 a &#247;           > 30 04 61 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019B631778C0, 16 bytes long.
 Data: <&#224; a &#247;           > E0 02 61 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019B63177C80, 16 bytes long.
 Data: <  a &#247;           > 10 04 61 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019B63178540, 16 bytes long.
 Data: <p a &#247;           > 70 04 61 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019B63177780, 16 bytes long.
 Data: < &#192;_ &#247;           > 18 C0 5F 9D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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