Task 38657123

Name test_490-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND9590_0
Workunit 31600797
Created 24 Oct 2026, 11:20:49 UTC
Sent 24 Oct 2026, 11:29:34 UTC
Report deadline 29 Oct 2026, 11:29:34 UTC
Received 24 Oct 2026, 13:09:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654886
Run time 19 min 47 sec
CPU time 18 min 12 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 30,871.08 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 722.14 MB
Peak swap size 5.42 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
13:49:59 (10108): wrapper (7.9.26016): starting
13:49:59 (10108): 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
13:50:00 (10108): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:50:00 (10108): 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
14:08:56 (10108): C:/Windows/system32/cmd.exe exited; CPU time 1092.500000
14:08:56 (10108): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 16416495 bytes.
Dumping objects ->
{3835235} normal block at 0x00000258C0C24F90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x00000258C0C254D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835213} normal block at 0x00000258C0C253F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835202} normal block at 0x00000258C0C25310, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835191} normal block at 0x00000258C0C24EB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835160} normal block at 0x00000258C28176B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835149} normal block at 0x00000258C282ECD0, 102 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) : {3835146} normal block at 0x00000258C0C1A960, 8 bytes long.
 Data: <  &#191;&#192;X   > 00 00 BF C0 58 02 00 00 
{3834547} normal block at 0x00000258C282EF90, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x00000258C0C1B590, 8 bytes long.
 Data: < >&#138;&#194;X   > 00 3E 8A C2 58 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000258C0C21310, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000258C0C0FA90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x00000258C0C26410, 16 bytes long.
 Data: <&#232;j&#194;&#192;X           > E8 6A C2 C0 58 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000258C0C25A10, 16 bytes long.
 Data: <&#192;j&#194;&#192;X           > C0 6A C2 C0 58 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000258C0C1EF30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x00000258C0C25F10, 16 bytes long.
 Data: < j&#194;&#192;X           > 98 6A C2 C0 58 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000258C0C25A60, 16 bytes long.
 Data: <pj&#194;&#192;X           > 70 6A C2 C0 58 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000258C0C26550, 16 bytes long.
 Data: <Hj&#194;&#192;X           > 48 6A C2 C0 58 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000258C0C263C0, 16 bytes long.
 Data: < j&#194;&#192;X           > 20 6A C2 C0 58 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000258C0C25070, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x00000258C0C26370, 16 bytes long.
 Data: <&#216;L&#194;&#192;X           > D8 4C C2 C0 58 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000258C0C1E9F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x00000258C0C26500, 16 bytes long.
 Data: <&#176;L&#194;&#192;X           > B0 4C C2 C0 58 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000258C0C25880, 16 bytes long.
 Data: < L&#194;&#192;X           > 88 4C C2 C0 58 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000258C0C25830, 16 bytes long.
 Data: <`L&#194;&#192;X           > 60 4C C2 C0 58 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000258C0C26320, 16 bytes long.
 Data: <8L&#194;&#192;X           > 38 4C C2 C0 58 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000258C0C25E70, 16 bytes long.
 Data: < L&#194;&#192;X           > 10 4C C2 C0 58 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000258C0C259C0, 16 bytes long.
 Data: <&#232;K&#194;&#192;X           > E8 4B C2 C0 58 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000258C0C1E3F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x00000258C0C25920, 16 bytes long.
 Data: <&#192;K&#194;&#192;X           > C0 4B C2 C0 58 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000258C0C24BC0, 320 bytes long.
 Data: < Y&#194;&#192;X   &#240;&#227;&#193;&#192;X   > 20 59 C2 C0 58 02 00 00 F0 E3 C1 C0 58 02 00 00 
{280} normal block at 0x00000258C0C25D30, 16 bytes long.
 Data: < j&#194;&#192;X           > 00 6A C2 C0 58 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000258C0C26230, 16 bytes long.
 Data: <&#216;i&#194;&#192;X           > D8 69 C2 C0 58 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000258C0C1F1D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x00000258C0C262D0, 16 bytes long.
 Data: <&#176;i&#194;&#192;X           > B0 69 C2 C0 58 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000258C0C1E7B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x00000258C0C25C90, 16 bytes long.
 Data: <&#248;h&#194;&#192;X           > F8 68 C2 C0 58 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000258C0C260F0, 16 bytes long.
 Data: <&#208;h&#194;&#192;X           > D0 68 C2 C0 58 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000258C0C25B50, 16 bytes long.
 Data: <&#168;h&#194;&#192;X           > A8 68 C2 C0 58 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000258C0C25E20, 16 bytes long.
 Data: < h&#194;&#192;X           > 80 68 C2 C0 58 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000258C0C261E0, 16 bytes long.
 Data: <Xh&#194;&#192;X           > 58 68 C2 C0 58 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000258C0C26050, 16 bytes long.
 Data: <0h&#194;&#192;X           > 30 68 C2 C0 58 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000258C0C258D0, 16 bytes long.
 Data: <&#160;R&#194;&#192;X           > A0 52 C2 C0 58 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000258C0C252A0, 40 bytes long.
 Data: <&#208;X&#194;&#192;X   &#176;v &#194;X   > D0 58 C2 C0 58 02 00 00 B0 76 81 C2 58 02 00 00 
{266} normal block at 0x00000258C0C26000, 16 bytes long.
 Data: < h&#194;&#192;X           > 10 68 C2 C0 58 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000258C0C25DD0, 16 bytes long.
 Data: <&#232;g&#194;&#192;X           > E8 67 C2 C0 58 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000258C0C1E390, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x00000258C0C264B0, 16 bytes long.
 Data: <&#192;g&#194;&#192;X           > C0 67 C2 C0 58 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000258C0C267C0, 992 bytes long.
 Data: <&#176;d&#194;&#192;X    &#227;&#193;&#192;X   > B0 64 C2 C0 58 02 00 00 90 E3 C1 C0 58 02 00 00 
{98} normal block at 0x00000258C0C1E690, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x00000258C0C1AC30, 16 bytes long.
 Data: < P&#193;&#192;X           > 10 50 C1 C0 58 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x00000258C0C15010, 40 bytes long.
 Data: <0&#172;&#193;&#192;X    &#230;&#193;&#192;X   > 30 AC C1 C0 58 02 00 00 90 E6 C1 C0 58 02 00 00 
{75} normal block at 0x00000258C0C1B4F0, 16 bytes long.
 Data: < &#234;&#195;i&#247;           > 80 EA C3 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000258C0C1AAF0, 16 bytes long.
 Data: <@&#233;&#195;i&#247;           > 40 E9 C3 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000258C0C1B220, 16 bytes long.
 Data: <&#248;W&#192;i&#247;           > F8 57 C0 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000258C0C1B040, 16 bytes long.
 Data: <&#216;W&#192;i&#247;           > D8 57 C0 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000258C0C1ABE0, 16 bytes long.
 Data: <P &#192;i&#247;           > 50 04 C0 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000258C0C1B720, 16 bytes long.
 Data: <0 &#192;i&#247;           > 30 04 C0 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000258C0C1B270, 16 bytes long.
 Data: <&#224; &#192;i&#247;           > E0 02 C0 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000258C0C1AD20, 16 bytes long.
 Data: <  &#192;i&#247;           > 10 04 C0 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000258C0C1B4A0, 16 bytes long.
 Data: <p &#192;i&#247;           > 70 04 C0 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000258C0C1AD70, 16 bytes long.
 Data: < &#192;&#190;i&#247;           > 18 C0 BE 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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