Task 38668582

Name test_663-GPUGRID_TEST_ATM_40STEP_20261023-17-40-RND0372_2
Workunit 31611025
Created 25 Oct 2026, 12:10:57 UTC
Sent 25 Oct 2026, 12:11:16 UTC
Report deadline 30 Oct 2026, 12:11:16 UTC
Received 25 Oct 2026, 15:39:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646979
Run time 20 min 34 sec
CPU time 19 min 20 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 83,070.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 751.54 MB
Peak swap size 10.04 GB
Peak disk usage 3.74 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
00:18:58 (20544): wrapper (7.9.26016): starting
00:18:58 (20544): 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
00:18:59 (20544): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:18:59 (20544): 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\1\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\1\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
00:38:45 (20544): C:/Windows/system32/cmd.exe exited; CPU time 1160.781250
00:38:45 (20544): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 22618461 bytes.
Dumping objects ->
{3835586} normal block at 0x000001DAB76DC2A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835575} normal block at 0x000001DAB76DC150, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835564} normal block at 0x000001DAB5724940, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835553} normal block at 0x000001DAB5724D30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x000001DAB57246A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835511} normal block at 0x000001DAB7723E60, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835500} normal block at 0x000001DAB773BE00, 100 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) : {3835497} normal block at 0x000001DAB571EA40, 8 bytes long.
 Data: <  i&#181;&#218;   > 00 00 69 B5 DA 01 00 00 
{3834771} normal block at 0x000001DAB773B860, 100 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834061} normal block at 0x000001DAB571E9F0, 8 bytes long.
 Data: < &#217;p&#181;&#218;   > F0 D9 70 B5 DA 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001DAB5720B30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001DAB5715E80, 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 0x000001DAB5725F40, 16 bytes long.
 Data: < Sr&#181;&#218;           > F8 53 72 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001DAB5725720, 16 bytes long.
 Data: <&#208;Sr&#181;&#218;           > D0 53 72 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DAB571D5E0, 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 0x000001DAB5725BD0, 16 bytes long.
 Data: <&#168;Sr&#181;&#218;           > A8 53 72 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DAB57260D0, 16 bytes long.
 Data: < Sr&#181;&#218;           > 80 53 72 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DAB5725B80, 16 bytes long.
 Data: <XSr&#181;&#218;           > 58 53 72 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DAB5725E00, 16 bytes long.
 Data: <0Sr&#181;&#218;           > 30 53 72 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DAB57249B0, 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 0x000001DAB57256D0, 16 bytes long.
 Data: < &#183;p&#181;&#218;           > 88 B7 70 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DAB571D820, 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 0x000001DAB5726210, 16 bytes long.
 Data: <`&#183;p&#181;&#218;           > 60 B7 70 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DAB5725770, 16 bytes long.
 Data: <8&#183;p&#181;&#218;           > 38 B7 70 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DAB5725860, 16 bytes long.
 Data: < &#183;p&#181;&#218;           > 10 B7 70 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DAB5725F90, 16 bytes long.
 Data: < &#182;p&#181;&#218;           > E8 B6 70 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DAB5725EF0, 16 bytes long.
 Data: <&#192;&#182;p&#181;&#218;           > C0 B6 70 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DAB57263F0, 16 bytes long.
 Data: < &#182;p&#181;&#218;           > 98 B6 70 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DAB571D9A0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{279} normal block at 0x000001DAB5725630, 16 bytes long.
 Data: <p&#182;p&#181;&#218;           > 70 B6 70 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DAB570B670, 320 bytes long.
 Data: <0Vr&#181;&#218;    &#217;q&#181;&#218;   > 30 56 72 B5 DA 01 00 00 A0 D9 71 B5 DA 01 00 00 
{277} normal block at 0x000001DAB5725E50, 16 bytes long.
 Data: < Sr&#181;&#218;           > 10 53 72 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DAB57257C0, 16 bytes long.
 Data: < Rr&#181;&#218;           > E8 52 72 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DAB571D1C0, 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 0x000001DAB5726260, 16 bytes long.
 Data: <&#192;Rr&#181;&#218;           > C0 52 72 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DAB571D760, 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 0x000001DAB5725950, 16 bytes long.
 Data: < Rr&#181;&#218;           > 08 52 72 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DAB5726440, 16 bytes long.
 Data: < Qr&#181;&#218;           > E0 51 72 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DAB5725CC0, 16 bytes long.
 Data: <&#184;Qr&#181;&#218;           > B8 51 72 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DAB57262B0, 16 bytes long.
 Data: < Qr&#181;&#218;           > 90 51 72 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DAB5725EA0, 16 bytes long.
 Data: <hQr&#181;&#218;           > 68 51 72 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DAB571E810, 16 bytes long.
 Data: <@Qr&#181;&#218;           > 40 51 72 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DAB571E720, 16 bytes long.
 Data: < Jr&#181;&#218;           > 20 4A 72 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DAB5724A20, 40 bytes long.
 Data: <  q&#181;&#218;   `>r&#183;&#218;   > 20 E7 71 B5 DA 01 00 00 60 3E 72 B7 DA 01 00 00 
{263} normal block at 0x000001DAB571F170, 16 bytes long.
 Data: < Qr&#181;&#218;           > 20 51 72 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DAB571E950, 16 bytes long.
 Data: < Pr&#181;&#218;           > F8 50 72 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DAB571D7C0, 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 0x000001DAB571F0D0, 16 bytes long.
 Data: <&#208;Pr&#181;&#218;           > D0 50 72 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DAB57250D0, 992 bytes long.
 Data: <&#208; q&#181;&#218;   &#192;&#215;q&#181;&#218;   > D0 F0 71 B5 DA 01 00 00 C0 D7 71 B5 DA 01 00 00 
{95} normal block at 0x000001DAB571CB00, 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 0x000001DAB571EFE0, 16 bytes long.
 Data: <&#192; p&#181;&#218;           > C0 F0 70 B5 DA 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001DAB570F0C0, 40 bytes long.
 Data: <  q&#181;&#218;    &#203;q&#181;&#218;   > E0 EF 71 B5 DA 01 00 00 00 CB 71 B5 DA 01 00 00 
{70} normal block at 0x000001DAB571E9A0, 16 bytes long.
 Data: <  U9            > 80 EA 55 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001DAB571F210, 16 bytes long.
 Data: <@ U9            > 40 E9 55 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DAB571EEA0, 16 bytes long.
 Data: < WR9            > F8 57 52 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DAB571E860, 16 bytes long.
 Data: <&#216;WR9            > D8 57 52 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DAB571F080, 16 bytes long.
 Data: <P R9            > 50 04 52 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DAB571EBD0, 16 bytes long.
 Data: <0 R9            > 30 04 52 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DAB571E6D0, 16 bytes long.
 Data: <  R9            > E0 02 52 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DAB571EE50, 16 bytes long.
 Data: <  R9            > 10 04 52 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DAB571E680, 16 bytes long.
 Data: <p R9            > 70 04 52 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DAB571EE00, 16 bytes long.
 Data: < &#192;P9            > 18 C0 50 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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