Task 38684985

Name test_708-GPUGRID_TEST_ATM_4STEP_20261023-3-4-RND6103_0
Workunit 31626482
Created 27 Oct 2026, 18:53:14 UTC
Sent 27 Oct 2026, 18:53:18 UTC
Report deadline 1 Nov 2026, 18:53:18 UTC
Received 27 Oct 2026, 19:18:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652862
Run time 21 min 22 sec
CPU time 19 min 4 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 32,075.31 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 757.05 MB
Peak swap size 12.97 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
19:57:15 (740): wrapper (7.9.26016): starting
19:57:15 (740): 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
19:57:16 (740): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:57:16 (740): 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\29\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\29\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
20:17:50 (740): C:/Windows/system32/cmd.exe exited; CPU time 1144.250000
20:17:50 (740): 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: 22955049 bytes.
Dumping objects ->
{3835578} normal block at 0x000002450C4ED230, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835567} normal block at 0x000002450C4ECAC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835556} normal block at 0x000002450C4EC900, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835545} normal block at 0x000002450C4ED380, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835534} normal block at 0x000002450A7A4DB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835503} normal block at 0x000002450C538AD0, 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) : {3835490} normal block at 0x000002450A79D9E0, 8 bytes long.
 Data: <  &#210; E   > 00 00 D2 0A 45 02 00 00 
{3833959} normal block at 0x000002450A79D800, 8 bytes long.
 Data: <&#176;&#227;= E   > B0 E3 3D 0C 45 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002450A7A1500, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002450A7966B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000002450A7A6020, 16 bytes long.
 Data: <&#184;hz E           > B8 68 7A 0A 45 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002450A7A5EE0, 16 bytes long.
 Data: < hz E           > 90 68 7A 0A 45 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002450A79EBD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000002450A7A57B0, 16 bytes long.
 Data: <hhz E           > 68 68 7A 0A 45 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002450A7A5E90, 16 bytes long.
 Data: <@hz E           > 40 68 7A 0A 45 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002450A7A5DA0, 16 bytes long.
 Data: < hz E           > 18 68 7A 0A 45 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002450A7A5D50, 16 bytes long.
 Data: <&#240;gz E           > F0 67 7A 0A 45 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002450A7A5050, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000002450A7A5D00, 16 bytes long.
 Data: < &#230;x E           > 08 E6 78 0A 45 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002450A79F0B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000002450A7A5C60, 16 bytes long.
 Data: <&#224;&#229;x E           > E0 E5 78 0A 45 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002450A7A5AD0, 16 bytes long.
 Data: <&#184;&#229;x E           > B8 E5 78 0A 45 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002450A7A6110, 16 bytes long.
 Data: < &#229;x E           > 90 E5 78 0A 45 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002450A7A5A80, 16 bytes long.
 Data: <h&#229;x E           > 68 E5 78 0A 45 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002450A7A6520, 16 bytes long.
 Data: <@&#229;x E           > 40 E5 78 0A 45 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002450A7A5620, 16 bytes long.
 Data: < &#229;x E           > 18 E5 78 0A 45 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002450A79F7D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000002450A7A5990, 16 bytes long.
 Data: <&#240;&#228;x E           > F0 E4 78 0A 45 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002450A78E4F0, 320 bytes long.
 Data: < Yz E   &#208;&#247;y E   > 90 59 7A 0A 45 02 00 00 D0 F7 79 0A 45 02 00 00 
{275} normal block at 0x000002450A7A5CB0, 16 bytes long.
 Data: <&#208;gz E           > D0 67 7A 0A 45 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002450A7A5940, 16 bytes long.
 Data: <&#168;gz E           > A8 67 7A 0A 45 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002450A79EC30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000002450A7A5FD0, 16 bytes long.
 Data: < gz E           > 80 67 7A 0A 45 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002450A79F6B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000002450A7A5E40, 16 bytes long.
 Data: <&#200;fz E           > C8 66 7A 0A 45 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002450A7A58F0, 16 bytes long.
 Data: <&#160;fz E           > A0 66 7A 0A 45 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002450A7A5F80, 16 bytes long.
 Data: <xfz E           > 78 66 7A 0A 45 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002450A7A5B70, 16 bytes long.
 Data: <Pfz E           > 50 66 7A 0A 45 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002450A7A5C10, 16 bytes long.
 Data: <(fz E           > 28 66 7A 0A 45 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002450A7A5800, 16 bytes long.
 Data: < fz E           > 00 66 7A 0A 45 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002450A7A5DF0, 16 bytes long.
 Data: < Oz E           > 00 4F 7A 0A 45 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002450A7A4F00, 40 bytes long.
 Data: <&#240;]z E   &#208;&#138;S E   > F0 5D 7A 0A 45 02 00 00 D0 8A 53 0C 45 02 00 00 
{261} normal block at 0x000002450A7A62F0, 16 bytes long.
 Data: <&#224;ez E           > E0 65 7A 0A 45 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002450A7A55D0, 16 bytes long.
 Data: <&#184;ez E           > B8 65 7A 0A 45 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002450A79F230, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000002450A7A5B20, 16 bytes long.
 Data: < ez E           > 90 65 7A 0A 45 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002450A7A6590, 992 bytes long.
 Data: < [z E   0&#242;y E   > 20 5B 7A 0A 45 02 00 00 30 F2 79 0A 45 02 00 00 
{93} normal block at 0x000002450A79F470, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002450A79DDF0, 16 bytes long.
 Data: < Kz E           > 80 4B 7A 0A 45 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002450A7A4B80, 40 bytes long.
 Data: <&#240;&#221;y E   p&#244;y E   > F0 DD 79 0A 45 02 00 00 70 F4 79 0A 45 02 00 00 
{70} normal block at 0x000002450A79DD00, 16 bytes long.
 Data: < &#234; 1&#247;           > 80 EA 0B 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002450A79DE90, 16 bytes long.
 Data: <@&#233; 1&#247;           > 40 E9 0B 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002450A79DA30, 16 bytes long.
 Data: <&#248;W 1&#247;           > F8 57 08 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002450A79D670, 16 bytes long.
 Data: <&#216;W 1&#247;           > D8 57 08 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002450A79D850, 16 bytes long.
 Data: <P  1&#247;           > 50 04 08 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002450A79E160, 16 bytes long.
 Data: <0  1&#247;           > 30 04 08 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002450A79D350, 16 bytes long.
 Data: <&#224;  1&#247;           > E0 02 08 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002450A79D7B0, 16 bytes long.
 Data: <   1&#247;           > 10 04 08 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002450A79D4E0, 16 bytes long.
 Data: <p  1&#247;           > 70 04 08 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002450A79D620, 16 bytes long.
 Data: < &#192; 1&#247;           > 18 C0 06 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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