Task 38657636

Name test_425-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND8663_2
Workunit 31600621
Created 24 Oct 2026, 11:53:07 UTC
Sent 24 Oct 2026, 12:20:27 UTC
Report deadline 29 Oct 2026, 12:20:27 UTC
Received 24 Oct 2026, 13:32:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 653812
Run time 27 min 3 sec
CPU time 26 min 46 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,195.29 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 769.10 MB
Peak swap size 8.43 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
14:04:32 (4664): wrapper (7.9.26016): starting
14:04:32 (4664): 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
14:04:40 (4664): Library/usr/bin/tar.exe exited; CPU time 0.109375
14:04:40 (4664): 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\24\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\24\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
14:31:57 (4664): C:/Windows/system32/cmd.exe exited; CPU time 1606.078125
14:31:57 (4664): 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: 35032309 bytes.
Dumping objects ->
{3835519} normal block at 0x000001C8840FAFF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835508} normal block at 0x000001C8822256A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835497} normal block at 0x000001C882225630, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835486} normal block at 0x000001C8822255C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835475} normal block at 0x000001C882225470, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835444} normal block at 0x000001C8840E7030, 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) : {3835431} normal block at 0x000001C88221A8B0, 8 bytes long.
 Data: <  &#141;&#130;&#200;   > 00 00 8D 82 C8 01 00 00 
{3833969} normal block at 0x000001C88221AB30, 8 bytes long.
 Data: <&#224;&#234;/&#130;&#200;   > E0 EA 2F 82 C8 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001C882222430, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001C8822168E0, 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 0x000001C882225F50, 16 bytes long.
 Data: <ho"&#130;&#200;           > 68 6F 22 82 C8 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001C882225F00, 16 bytes long.
 Data: <@o"&#130;&#200;           > 40 6F 22 82 C8 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001C88221EC60, 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 0x000001C882225FA0, 16 bytes long.
 Data: < o"&#130;&#200;           > 18 6F 22 82 C8 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C882225D70, 16 bytes long.
 Data: <&#240;n"&#130;&#200;           > F0 6E 22 82 C8 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C882226220, 16 bytes long.
 Data: <&#200;n"&#130;&#200;           > C8 6E 22 82 C8 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C882226B30, 16 bytes long.
 Data: <&#160;n"&#130;&#200;           > A0 6E 22 82 C8 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C882225940, 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 0x000001C882226A90, 16 bytes long.
 Data: <x&#150;!&#130;&#200;           > 78 96 21 82 C8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C88221EB40, 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 0x000001C882225D20, 16 bytes long.
 Data: <P&#150;!&#130;&#200;           > 50 96 21 82 C8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C882226A40, 16 bytes long.
 Data: <(&#150;!&#130;&#200;           > 28 96 21 82 C8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C8822269F0, 16 bytes long.
 Data: < &#150;!&#130;&#200;           > 00 96 21 82 C8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C882225EB0, 16 bytes long.
 Data: <&#216;&#149;!&#130;&#200;           > D8 95 21 82 C8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C882226130, 16 bytes long.
 Data: <&#176;&#149;!&#130;&#200;           > B0 95 21 82 C8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C882225E60, 16 bytes long.
 Data: < &#149;!&#130;&#200;           > 88 95 21 82 C8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C88221F0E0, 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 0x000001C882225E10, 16 bytes long.
 Data: <`&#149;!&#130;&#200;           > 60 95 21 82 C8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C882219560, 320 bytes long.
 Data: < ^"&#130;&#200;   &#224;&#240;!&#130;&#200;   > 10 5E 22 82 C8 01 00 00 E0 F0 21 82 C8 01 00 00 
{280} normal block at 0x000001C882226900, 16 bytes long.
 Data: < n"&#130;&#200;           > 80 6E 22 82 C8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C882226B80, 16 bytes long.
 Data: <Xn"&#130;&#200;           > 58 6E 22 82 C8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C88221EF60, 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 0x000001C8822260E0, 16 bytes long.
 Data: <0n"&#130;&#200;           > 30 6E 22 82 C8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C88221E8A0, 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 0x000001C882226770, 16 bytes long.
 Data: <xm"&#130;&#200;           > 78 6D 22 82 C8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C8822261D0, 16 bytes long.
 Data: <Pm"&#130;&#200;           > 50 6D 22 82 C8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C882226310, 16 bytes long.
 Data: <(m"&#130;&#200;           > 28 6D 22 82 C8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C882226720, 16 bytes long.
 Data: < m"&#130;&#200;           > 00 6D 22 82 C8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C882226BD0, 16 bytes long.
 Data: <&#216;l"&#130;&#200;           > D8 6C 22 82 C8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C882226040, 16 bytes long.
 Data: <&#176;l"&#130;&#200;           > B0 6C 22 82 C8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C882226270, 16 bytes long.
 Data: <&#208;X"&#130;&#200;           > D0 58 22 82 C8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C8822258D0, 40 bytes long.
 Data: <pb"&#130;&#200;   0p &#132;&#200;   > 70 62 22 82 C8 01 00 00 30 70 0E 84 C8 01 00 00 
{266} normal block at 0x000001C882226400, 16 bytes long.
 Data: < l"&#130;&#200;           > 90 6C 22 82 C8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C882226090, 16 bytes long.
 Data: <hl"&#130;&#200;           > 68 6C 22 82 C8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C88221F440, 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 0x000001C882225DC0, 16 bytes long.
 Data: <@l"&#130;&#200;           > 40 6C 22 82 C8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C882226C40, 992 bytes long.
 Data: <&#192;]"&#130;&#200;   @&#244;!&#130;&#200;   > C0 5D 22 82 C8 01 00 00 40 F4 21 82 C8 01 00 00 
{98} normal block at 0x000001C88221EC00, 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 0x000001C88221B5D0, 16 bytes long.
 Data: <`&#216; &#130;&#200;           > 60 D8 20 82 C8 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001C88220D860, 40 bytes long.
 Data: <&#208;&#181;!&#130;&#200;    &#236;!&#130;&#200;   > D0 B5 21 82 C8 01 00 00 00 EC 21 82 C8 01 00 00 
{75} normal block at 0x000001C88221ACC0, 16 bytes long.
 Data: < &#234;n&#179;&#246;           > 80 EA 6E B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001C88221B170, 16 bytes long.
 Data: <@&#233;n&#179;&#246;           > 40 E9 6E B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001C88221AE50, 16 bytes long.
 Data: <&#248;Wk&#179;&#246;           > F8 57 6B B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001C88221AF40, 16 bytes long.
 Data: <&#216;Wk&#179;&#246;           > D8 57 6B B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001C88221B260, 16 bytes long.
 Data: <P k&#179;&#246;           > 50 04 6B B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C88221A7C0, 16 bytes long.
 Data: <0 k&#179;&#246;           > 30 04 6B B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C88221ADB0, 16 bytes long.
 Data: <&#224; k&#179;&#246;           > E0 02 6B B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C88221B530, 16 bytes long.
 Data: <  k&#179;&#246;           > 10 04 6B B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C88221B120, 16 bytes long.
 Data: <p k&#179;&#246;           > 70 04 6B B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C88221B6C0, 16 bytes long.
 Data: < &#192;i&#179;&#246;           > 18 C0 69 B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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