Task 38658139

Name test_448-GPUGRID_TEST_ATM_4STEP_20261023-1-4-RND5176_1
Workunit 31594589
Created 24 Oct 2026, 12:22:47 UTC
Sent 24 Oct 2026, 12:31:01 UTC
Report deadline 29 Oct 2026, 12:31:01 UTC
Received 24 Oct 2026, 15:55:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647196
Run time 1 hours 25 min 23 sec
CPU time 1 hours 12 min 52 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,219.62 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 733.50 MB
Peak swap size 6.89 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:33:00 (23568): wrapper (7.9.26016): starting
09:33:00 (23568): 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
09:33:03 (23568): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:33:03 (23568): 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
10:54:14 (23568): C:/Windows/system32/cmd.exe exited; CPU time 4372.671875
10:54:14 (23568): 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: 88745449 bytes.
Dumping objects ->
{3835428} normal block at 0x000002919339DC00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835417} normal block at 0x0000029191744BD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835406} normal block at 0x0000029191744A80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835395} normal block at 0x0000029191744930, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835384} normal block at 0x0000029191744CB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835353} normal block at 0x00000291933EB680, 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) : {3835340} normal block at 0x0000029191740200, 8 bytes long.
 Data: <  &#184;&#145;&#145;   > 00 00 B8 91 91 02 00 00 
{3833957} normal block at 0x000002919173FB20, 8 bytes long.
 Data: <P&#235; &#145;&#145;   > 50 EB 81 91 91 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000029191736AF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000029191737930, 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 0x00000291917456B0, 16 bytes long.
 Data: < et&#145;&#145;           > 88 65 74 91 91 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000291917459D0, 16 bytes long.
 Data: <`et&#145;&#145;           > 60 65 74 91 91 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000029191741670, 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 0x0000029191745F70, 16 bytes long.
 Data: <8et&#145;&#145;           > 38 65 74 91 91 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000029191745700, 16 bytes long.
 Data: < et&#145;&#145;           > 10 65 74 91 91 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000291917458E0, 16 bytes long.
 Data: <&#232;dt&#145;&#145;           > E8 64 74 91 91 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000029191745480, 16 bytes long.
 Data: <&#192;dt&#145;&#145;           > C0 64 74 91 91 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000029191744AF0, 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 0x0000029191745C00, 16 bytes long.
 Data: <&#248;&#160;s&#145;&#145;           > F8 A0 73 91 91 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000029191740BF0, 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 0x0000029191745E30, 16 bytes long.
 Data: <&#208;&#160;s&#145;&#145;           > D0 A0 73 91 91 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000029191745390, 16 bytes long.
 Data: <&#168;&#160;s&#145;&#145;           > A8 A0 73 91 91 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000029191745F20, 16 bytes long.
 Data: < &#160;s&#145;&#145;           > 80 A0 73 91 91 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029191745B10, 16 bytes long.
 Data: <X&#160;s&#145;&#145;           > 58 A0 73 91 91 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000029191746060, 16 bytes long.
 Data: <0&#160;s&#145;&#145;           > 30 A0 73 91 91 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029191745340, 16 bytes long.
 Data: < &#160;s&#145;&#145;           > 08 A0 73 91 91 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000029191741190, 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 0x00000291917452F0, 16 bytes long.
 Data: <&#224;&#159;s&#145;&#145;           > E0 9F 73 91 91 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029191739FE0, 320 bytes long.
 Data: <&#240;Rt&#145;&#145;     t&#145;&#145;   > F0 52 74 91 91 02 00 00 90 11 74 91 91 02 00 00 
{274} normal block at 0x0000029191745ED0, 16 bytes long.
 Data: <&#160;dt&#145;&#145;           > A0 64 74 91 91 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029191745890, 16 bytes long.
 Data: <xdt&#145;&#145;           > 78 64 74 91 91 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000029191741490, 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 0x00000291917461A0, 16 bytes long.
 Data: <Pdt&#145;&#145;           > 50 64 74 91 91 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000029191740A10, 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 0x0000029191745430, 16 bytes long.
 Data: < ct&#145;&#145;           > 98 63 74 91 91 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000029191746010, 16 bytes long.
 Data: <pct&#145;&#145;           > 70 63 74 91 91 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000291917461F0, 16 bytes long.
 Data: <Hct&#145;&#145;           > 48 63 74 91 91 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000029191746150, 16 bytes long.
 Data: < ct&#145;&#145;           > 20 63 74 91 91 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000029191745840, 16 bytes long.
 Data: <&#248;bt&#145;&#145;           > F8 62 74 91 91 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029191745BB0, 16 bytes long.
 Data: <&#208;bt&#145;&#145;           > D0 62 74 91 91 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000029191745CA0, 16 bytes long.
 Data: < Mt&#145;&#145;           > 20 4D 74 91 91 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029191744D20, 40 bytes long.
 Data: <&#160;\t&#145;&#145;    &#182;>&#147;&#145;   > A0 5C 74 91 91 02 00 00 80 B6 3E 93 91 02 00 00 
{260} normal block at 0x0000029191745750, 16 bytes long.
 Data: <&#176;bt&#145;&#145;           > B0 62 74 91 91 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000029191745E80, 16 bytes long.
 Data: < bt&#145;&#145;           > 88 62 74 91 91 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000029191741430, 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 0x0000029191745B60, 16 bytes long.
 Data: <`bt&#145;&#145;           > 60 62 74 91 91 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000029191746260, 992 bytes long.
 Data: <`[t&#145;&#145;   0 t&#145;&#145;   > 60 5B 74 91 91 02 00 00 30 14 74 91 91 02 00 00 
{92} normal block at 0x0000029191741070, 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 0x000002919173FA80, 16 bytes long.
 Data: <0&#214;r&#145;&#145;           > 30 D6 72 91 91 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002919172D630, 40 bytes long.
 Data: < &#250;s&#145;&#145;   p t&#145;&#145;   > 80 FA 73 91 91 02 00 00 70 10 74 91 91 02 00 00 
{69} normal block at 0x000002919173FA30, 16 bytes long.
 Data: < &#234;:&#130;&#246;           > 80 EA 3A 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002919173FAD0, 16 bytes long.
 Data: <@&#233;:&#130;&#246;           > 40 E9 3A 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002919173F990, 16 bytes long.
 Data: <&#248;W7&#130;&#246;           > F8 57 37 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000029191740570, 16 bytes long.
 Data: <&#216;W7&#130;&#246;           > D8 57 37 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002919173FBC0, 16 bytes long.
 Data: <P 7&#130;&#246;           > 50 04 37 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000029191740340, 16 bytes long.
 Data: <0 7&#130;&#246;           > 30 04 37 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002919173FFD0, 16 bytes long.
 Data: <&#224; 7&#130;&#246;           > E0 02 37 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002919173FD00, 16 bytes long.
 Data: <  7&#130;&#246;           > 10 04 37 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002919173FF80, 16 bytes long.
 Data: <p 7&#130;&#246;           > 70 04 37 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002919173FC60, 16 bytes long.
 Data: < &#192;5&#130;&#246;           > 18 C0 35 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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