Task 38685326

Name test_572-GPUGRID_TEST_ATM_40STEP_20261023-32-40-RND1562_0
Workunit 31626797
Created 27 Oct 2026, 20:30:46 UTC
Sent 27 Oct 2026, 20:30:49 UTC
Report deadline 1 Nov 2026, 20:30:49 UTC
Received 28 Oct 2026, 3:41:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641248
Run time 1 hours 47 min 24 sec
CPU time 1 hours 45 min 19 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,740.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 748.64 MB
Peak swap size 11.40 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
02:54:59 (7904): wrapper (7.9.26016): starting
02:54:59 (7904): 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
02:55:00 (7904): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:55:00 (7904): 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\18\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\18\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
04:41:12 (7904): C:/Windows/system32/cmd.exe exited; CPU time 6319.125000
04:41:12 (7904): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 96173221 bytes.
Dumping objects ->
{3835466} normal block at 0x000001FEDA864980, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835455} normal block at 0x000001FEDA8647C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835444} normal block at 0x000001FEDA864520, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835433} normal block at 0x000001FEDA864750, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835422} normal block at 0x000001FEDA864440, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835391} normal block at 0x000001FEDC5E76C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835380} normal block at 0x000001FEDC639770, 180 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) : {3835377} normal block at 0x000001FEDA85DF60, 8 bytes long.
 Data: <  &#222;&#218;&#254;   > 00 00 DE DA FE 01 00 00 
{3834659} normal block at 0x000001FEDC639860, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001FEDA85E5F0, 8 bytes long.
 Data: <@2g&#220;&#254;   > 40 32 67 DC FE 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001FEDA8602A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FEDA855660, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001FEDA864F90, 16 bytes long.
 Data: <x]&#134;&#218;&#254;           > 78 5D 86 DA FE 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FEDA865710, 16 bytes long.
 Data: <P]&#134;&#218;&#254;           > 50 5D 86 DA FE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FEDA85F050, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001FEDA864F40, 16 bytes long.
 Data: <(]&#134;&#218;&#254;           > 28 5D 86 DA FE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FEDA8652B0, 16 bytes long.
 Data: < ]&#134;&#218;&#254;           > 00 5D 86 DA FE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FEDA865080, 16 bytes long.
 Data: <&#216;\&#134;&#218;&#254;           > D8 5C 86 DA FE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FEDA865620, 16 bytes long.
 Data: <&#176;\&#134;&#218;&#254;           > B0 5C 86 DA FE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FEDA864670, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001FEDA864EF0, 16 bytes long.
 Data: < &#221;&#133;&#218;&#254;           > 88 DD 85 DA FE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FEDA85FA70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001FEDA865350, 16 bytes long.
 Data: <`&#221;&#133;&#218;&#254;           > 60 DD 85 DA FE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FEDA864BD0, 16 bytes long.
 Data: <8&#221;&#133;&#218;&#254;           > 38 DD 85 DA FE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FEDA865580, 16 bytes long.
 Data: < &#221;&#133;&#218;&#254;           > 10 DD 85 DA FE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FEDA864E50, 16 bytes long.
 Data: <&#232;&#220;&#133;&#218;&#254;           > E8 DC 85 DA FE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FEDA8653F0, 16 bytes long.
 Data: <&#192;&#220;&#133;&#218;&#254;           > C0 DC 85 DA FE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FEDA865490, 16 bytes long.
 Data: < &#220;&#133;&#218;&#254;           > 98 DC 85 DA FE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FEDA85F2F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001FEDA8653A0, 16 bytes long.
 Data: <p&#220;&#133;&#218;&#254;           > 70 DC 85 DA FE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FEDA85DC70, 320 bytes long.
 Data: <&#160;S&#134;&#218;&#254;   &#240;&#242;&#133;&#218;&#254;   > A0 53 86 DA FE 01 00 00 F0 F2 85 DA FE 01 00 00 
{274} normal block at 0x000001FEDA864AE0, 16 bytes long.
 Data: < \&#134;&#218;&#254;           > 90 5C 86 DA FE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FEDA865030, 16 bytes long.
 Data: <h\&#134;&#218;&#254;           > 68 5C 86 DA FE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FEDA85F290, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001FEDA8659E0, 16 bytes long.
 Data: <@\&#134;&#218;&#254;           > 40 5C 86 DA FE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FEDA85EF30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001FEDA864EA0, 16 bytes long.
 Data: < [&#134;&#218;&#254;           > 88 5B 86 DA FE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FEDA865800, 16 bytes long.
 Data: <`[&#134;&#218;&#254;           > 60 5B 86 DA FE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FEDA865120, 16 bytes long.
 Data: <8[&#134;&#218;&#254;           > 38 5B 86 DA FE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FEDA864DB0, 16 bytes long.
 Data: < [&#134;&#218;&#254;           > 10 5B 86 DA FE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FEDA8655D0, 16 bytes long.
 Data: <&#232;Z&#134;&#218;&#254;           > E8 5A 86 DA FE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FEDA865670, 16 bytes long.
 Data: <&#192;Z&#134;&#218;&#254;           > C0 5A 86 DA FE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FEDA864A90, 16 bytes long.
 Data: <&#208;C&#134;&#218;&#254;           > D0 43 86 DA FE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FEDA8643D0, 40 bytes long.
 Data: < J&#134;&#218;&#254;   &#192;v^&#220;&#254;   > 90 4A 86 DA FE 01 00 00 C0 76 5E DC FE 01 00 00 
{260} normal block at 0x000001FEDA8656C0, 16 bytes long.
 Data: <&#160;Z&#134;&#218;&#254;           > A0 5A 86 DA FE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FEDA864E00, 16 bytes long.
 Data: <xZ&#134;&#218;&#254;           > 78 5A 86 DA FE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001FEDA85F650, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001FEDA865300, 16 bytes long.
 Data: <PZ&#134;&#218;&#254;           > 50 5A 86 DA FE 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001FEDA865A50, 992 bytes long.
 Data: < S&#134;&#218;&#254;   P&#246;&#133;&#218;&#254;   > 00 53 86 DA FE 01 00 00 50 F6 85 DA FE 01 00 00 
{92} normal block at 0x000001FEDA85F890, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001FEDA85DEC0, 16 bytes long.
 Data: <&#192;&#228;&#132;&#218;&#254;           > C0 E4 84 DA FE 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001FEDA84E4C0, 40 bytes long.
 Data: <&#192;&#222;&#133;&#218;&#254;    &#248;&#133;&#218;&#254;   > C0 DE 85 DA FE 01 00 00 90 F8 85 DA FE 01 00 00 
{69} normal block at 0x000001FEDA85E550, 16 bytes long.
 Data: < &#234;&#254; &#247;           > 80 EA FE 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FEDA85EC30, 16 bytes long.
 Data: <@&#233;&#254; &#247;           > 40 E9 FE 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FEDA85DF10, 16 bytes long.
 Data: <&#248;W&#251; &#247;           > F8 57 FB 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FEDA85EBE0, 16 bytes long.
 Data: <&#216;W&#251; &#247;           > D8 57 FB 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FEDA85E6E0, 16 bytes long.
 Data: <P &#251; &#247;           > 50 04 FB 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FEDA85E9B0, 16 bytes long.
 Data: <0 &#251; &#247;           > 30 04 FB 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FEDA85E500, 16 bytes long.
 Data: <&#224; &#251; &#247;           > E0 02 FB 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FEDA85E280, 16 bytes long.
 Data: <  &#251; &#247;           > 10 04 FB 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FEDA85E690, 16 bytes long.
 Data: <p &#251; &#247;           > 70 04 FB 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001FEDA85E0F0, 16 bytes long.
 Data: < &#192;&#249; &#247;           > 18 C0 F9 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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