Task 38657684

Name test_665-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND6971_0
Workunit 31601314
Created 24 Oct 2026, 11:55:20 UTC
Sent 24 Oct 2026, 12:21:59 UTC
Report deadline 29 Oct 2026, 12:21:59 UTC
Received 24 Oct 2026, 13:06:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 556534
Run time 39 min 29 sec
CPU time 35 min 13 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 694.95 MB
Peak swap size 5.34 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
14:28:04 (32668): wrapper (7.9.26016): starting
14:28:04 (32668): 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
14:28:05 (32668): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:28:05 (32668): 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
15:05:39 (32668): C:/Windows/system32/cmd.exe exited; CPU time 2113.781250
15:05:39 (32668): 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: 52537934 bytes.
Dumping objects ->
{3835369} normal block at 0x00000145A5A10D10, 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 0x00000145A5A116B0, 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 0x00000145A5A11560, 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 0x00000145A5A11090, 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 0x00000145A5A11480, 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 0x00000145A5B088C0, 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 0x00000145A5B20C80, 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 0x00000145A3F6A280, 8 bytes long.
 Data: <  &#241;&#163;E   > 00 00 F1 A3 45 01 00 00 
{3834623} normal block at 0x00000145A5B1FCE0, 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 0x00000145A3F6A000, 8 bytes long.
 Data: <&#176;u&#185;&#165;E   > B0 75 B9 A5 45 01 00 00 
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x00000145A3F74F20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x00000145A3F77A60, 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 0x00000145A3F76E60, 16 bytes long.
 Data: <&#248;w&#247;&#163;E           > F8 77 F7 A3 45 01 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x00000145A3F76910, 16 bytes long.
 Data: <&#208;w&#247;&#163;E           > D0 77 F7 A3 45 01 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x00000145A3F6EC40, 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 0x00000145A3F76280, 16 bytes long.
 Data: <&#168;w&#247;&#163;E           > A8 77 F7 A3 45 01 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x00000145A3F761E0, 16 bytes long.
 Data: < w&#247;&#163;E           > 80 77 F7 A3 45 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x00000145A3F766E0, 16 bytes long.
 Data: <Xw&#247;&#163;E           > 58 77 F7 A3 45 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x00000145A3F768C0, 16 bytes long.
 Data: <0w&#247;&#163;E           > 30 77 F7 A3 45 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x00000145A3F6F3B0, 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 0x00000145A3F76E10, 16 bytes long.
 Data: <&#248;]&#247;&#163;E           > F8 5D F7 A3 45 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000145A3F6E160, 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 0x00000145A3F76690, 16 bytes long.
 Data: <&#208;]&#247;&#163;E           > D0 5D F7 A3 45 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000145A3F76870, 16 bytes long.
 Data: <&#168;]&#247;&#163;E           > A8 5D F7 A3 45 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000145A3F767D0, 16 bytes long.
 Data: < ]&#247;&#163;E           > 80 5D F7 A3 45 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000145A3F76190, 16 bytes long.
 Data: <X]&#247;&#163;E           > 58 5D F7 A3 45 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000145A3F76640, 16 bytes long.
 Data: <0]&#247;&#163;E           > 30 5D F7 A3 45 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000145A3F76DC0, 16 bytes long.
 Data: < ]&#247;&#163;E           > 08 5D F7 A3 45 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000145A3F6E5E0, 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 0x00000145A3F76140, 16 bytes long.
 Data: <&#224;\&#247;&#163;E           > E0 5C F7 A3 45 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000145A3F75CE0, 320 bytes long.
 Data: <@a&#247;&#163;E   &#224;&#229;&#246;&#163;E   > 40 61 F7 A3 45 01 00 00 E0 E5 F6 A3 45 01 00 00 
{290} normal block at 0x00000145A3F76780, 16 bytes long.
 Data: < w&#247;&#163;E           > 10 77 F7 A3 45 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000145A3F764B0, 16 bytes long.
 Data: <&#232;v&#247;&#163;E           > E8 76 F7 A3 45 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000145A3F6EBE0, 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 0x00000145A3F765F0, 16 bytes long.
 Data: <&#192;v&#247;&#163;E           > C0 76 F7 A3 45 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000145A3F6E8E0, 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 0x00000145A3F76C80, 16 bytes long.
 Data: < v&#247;&#163;E           > 08 76 F7 A3 45 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000145A3F76D70, 16 bytes long.
 Data: <&#224;u&#247;&#163;E           > E0 75 F7 A3 45 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000145A3F76320, 16 bytes long.
 Data: <&#184;u&#247;&#163;E           > B8 75 F7 A3 45 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000145A3F760F0, 16 bytes long.
 Data: < u&#247;&#163;E           > 90 75 F7 A3 45 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000145A3F76C30, 16 bytes long.
 Data: <hu&#247;&#163;E           > 68 75 F7 A3 45 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000145A3F76D20, 16 bytes long.
 Data: <@u&#247;&#163;E           > 40 75 F7 A3 45 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000145A3F760A0, 16 bytes long.
 Data: < &#244;&#246;&#163;E           > 20 F4 F6 A3 45 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000145A3F6F420, 40 bytes long.
 Data: <&#160;`&#247;&#163;E   &#192; &#176;&#165;E   > A0 60 F7 A3 45 01 00 00 C0 88 B0 A5 45 01 00 00 
{276} normal block at 0x00000145A3F76730, 16 bytes long.
 Data: < u&#247;&#163;E           > 20 75 F7 A3 45 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000145A3F76050, 16 bytes long.
 Data: <&#248;t&#247;&#163;E           > F8 74 F7 A3 45 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000145A3F6E2E0, 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 0x00000145A3F76820, 16 bytes long.
 Data: <&#208;t&#247;&#163;E           > D0 74 F7 A3 45 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000145A3F774D0, 992 bytes long.
 Data: < h&#247;&#163;E   &#224;&#226;&#246;&#163;E   > 20 68 F7 A3 45 01 00 00 E0 E2 F6 A3 45 01 00 00 
{108} normal block at 0x00000145A3F6F000, 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 0x00000145A3F69FB0, 16 bytes long.
 Data: <`&#242;&#246;&#163;E           > 60 F2 F6 A3 45 01 00 00 00 00 00 00 00 00 00 00 
{106} normal block at 0x00000145A3F6F260, 40 bytes long.
 Data: <&#176;&#159;&#246;&#163;E    &#240;&#246;&#163;E   > B0 9F F6 A3 45 01 00 00 00 F0 F6 A3 45 01 00 00 
{85} normal block at 0x00000145A3F697E0, 16 bytes long.
 Data: < &#234;i &#246;           > 80 EA 69 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x00000145A3F6A1E0, 16 bytes long.
 Data: <@&#233;i &#246;           > 40 E9 69 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x00000145A3F69F60, 16 bytes long.
 Data: <&#248;Wf &#246;           > F8 57 66 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x00000145A3F6A2D0, 16 bytes long.
 Data: <&#216;Wf &#246;           > D8 57 66 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x00000145A3F69C90, 16 bytes long.
 Data: <P f &#246;           > 50 04 66 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x00000145A3F69470, 16 bytes long.
 Data: <0 f &#246;           > 30 04 66 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x00000145A3F6A190, 16 bytes long.
 Data: <&#224; f &#246;           > E0 02 66 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x00000145A3F6A0A0, 16 bytes long.
 Data: <  f &#246;           > 10 04 66 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x00000145A3F69C40, 16 bytes long.
 Data: <p f &#246;           > 70 04 66 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x00000145A3F69D80, 16 bytes long.
 Data: < &#192;d &#246;           > 18 C0 64 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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