Task 38683260

Name test_104-GPUGRID_TEST_ATM_40STEP_20261023-32-40-RND7488_0
Workunit 31624834
Created 27 Oct 2026, 11:10:00 UTC
Sent 27 Oct 2026, 11:10:03 UTC
Report deadline 1 Nov 2026, 11:10:03 UTC
Received 27 Oct 2026, 12:15:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 585486
Run time 32 min 38 sec
CPU time 29 min 56 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 21,377.06 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 700.84 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>
06:43:19 (17984): wrapper (7.9.26016): starting
06:43:19 (17984): 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
06:43:21 (17984): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:43:21 (17984): 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\14\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\14\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
07:14:42 (17984): C:/Windows/system32/cmd.exe exited; CPU time 1796.656250
07:14:42 (17984): 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: 41807847 bytes.
Dumping objects ->
{3835265} normal block at 0x000001E23EB7CF90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x000001E23CEF5040, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835243} normal block at 0x000001E23CEF4EF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835232} normal block at 0x000001E23CEF4D30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x000001E23CEF4E80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835190} normal block at 0x000001E23EBCA170, 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) : {3835177} normal block at 0x000001E23CEEEF00, 8 bytes long.
 Data: <  &#150;>&#226;   > 00 00 96 3E E2 01 00 00 
{3833963} normal block at 0x000001E23CEEF180, 8 bytes long.
 Data: <0&#223;&#189;>&#226;   > 30 DF BD 3E E2 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001E23CEF0DE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001E23CEE6C20, 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 0x000001E23CEF63B0, 16 bytes long.
 Data: <8h&#239;<&#226;           > 38 68 EF 3C E2 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E23CEF5BE0, 16 bytes long.
 Data: < h&#239;<&#226;           > 10 68 EF 3C E2 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E23CEF04F0, 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 0x000001E23CEF6360, 16 bytes long.
 Data: <&#232;g&#239;<&#226;           > E8 67 EF 3C E2 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E23CEF5B90, 16 bytes long.
 Data: <&#192;g&#239;<&#226;           > C0 67 EF 3C E2 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E23CEF60E0, 16 bytes long.
 Data: < g&#239;<&#226;           > 98 67 EF 3C E2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E23CEF5B40, 16 bytes long.
 Data: <pg&#239;<&#226;           > 70 67 EF 3C E2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E23CEF4940, 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 0x000001E23CEF5E10, 16 bytes long.
 Data: <&#248;&#182;&#237;<&#226;           > F8 B6 ED 3C E2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E23CEF0790, 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 0x000001E23CEF5AA0, 16 bytes long.
 Data: <&#208;&#182;&#237;<&#226;           > D0 B6 ED 3C E2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E23CEF5690, 16 bytes long.
 Data: <&#168;&#182;&#237;<&#226;           > A8 B6 ED 3C E2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E23CEF5C80, 16 bytes long.
 Data: < &#182;&#237;<&#226;           > 80 B6 ED 3C E2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E23CEF5820, 16 bytes long.
 Data: <X&#182;&#237;<&#226;           > 58 B6 ED 3C E2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E23CEF5640, 16 bytes long.
 Data: <0&#182;&#237;<&#226;           > 30 B6 ED 3C E2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E23CEF5A00, 16 bytes long.
 Data: < &#182;&#237;<&#226;           > 08 B6 ED 3C E2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E23CEF0670, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001E23CEF6310, 16 bytes long.
 Data: <&#224;&#181;&#237;<&#226;           > E0 B5 ED 3C E2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E23CEDB5E0, 320 bytes long.
 Data: < c&#239;<&#226;   p &#239;<&#226;   > 10 63 EF 3C E2 01 00 00 70 06 EF 3C E2 01 00 00 
{277} normal block at 0x000001E23CEF5D70, 16 bytes long.
 Data: <Pg&#239;<&#226;           > 50 67 EF 3C E2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E23CEF64A0, 16 bytes long.
 Data: <(g&#239;<&#226;           > 28 67 EF 3C E2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E23CEF0730, 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 0x000001E23CEF6220, 16 bytes long.
 Data: < g&#239;<&#226;           > 00 67 EF 3C E2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E23CEEFFB0, 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 0x000001E23CEF6090, 16 bytes long.
 Data: <Hf&#239;<&#226;           > 48 66 EF 3C E2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E23CEF62C0, 16 bytes long.
 Data: < f&#239;<&#226;           > 20 66 EF 3C E2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E23CEF5A50, 16 bytes long.
 Data: <&#248;e&#239;<&#226;           > F8 65 EF 3C E2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E23CEF6040, 16 bytes long.
 Data: <&#208;e&#239;<&#226;           > D0 65 EF 3C E2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E23CEF5AF0, 16 bytes long.
 Data: <&#168;e&#239;<&#226;           > A8 65 EF 3C E2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E23CEF6400, 16 bytes long.
 Data: < e&#239;<&#226;           > 80 65 EF 3C E2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E23CEF6270, 16 bytes long.
 Data: <pK&#239;<&#226;           > 70 4B EF 3C E2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E23CEF4B70, 40 bytes long.
 Data: <pb&#239;<&#226;   p&#161;&#188;>&#226;   > 70 62 EF 3C E2 01 00 00 70 A1 BC 3E E2 01 00 00 
{263} normal block at 0x000001E23CEF5FF0, 16 bytes long.
 Data: <`e&#239;<&#226;           > 60 65 EF 3C E2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E23CEF55A0, 16 bytes long.
 Data: <8e&#239;<&#226;           > 38 65 EF 3C E2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E23CEF0190, 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 0x000001E23CEF57D0, 16 bytes long.
 Data: < e&#239;<&#226;           > 10 65 EF 3C E2 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E23CEF6510, 992 bytes long.
 Data: <&#208;W&#239;<&#226;     &#239;<&#226;   > D0 57 EF 3C E2 01 00 00 90 01 EF 3C E2 01 00 00 
{95} normal block at 0x000001E23CEF0310, 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 0x000001E23CEEF8B0, 16 bytes long.
 Data: <P&#231;&#237;<&#226;           > 50 E7 ED 3C E2 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001E23CEDE750, 40 bytes long.
 Data: <&#176;&#248;&#238;<&#226;     &#239;<&#226;   > B0 F8 EE 3C E2 01 00 00 10 03 EF 3C E2 01 00 00 
{72} normal block at 0x000001E23CEEF5E0, 16 bytes long.
 Data: < &#234;&#150;&#195;&#246;           > 80 EA 96 C3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001E23CEEF4A0, 16 bytes long.
 Data: <@&#233;&#150;&#195;&#246;           > 40 E9 96 C3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E23CEEF090, 16 bytes long.
 Data: <&#248;W&#147;&#195;&#246;           > F8 57 93 C3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E23CEEF2C0, 16 bytes long.
 Data: <&#216;W&#147;&#195;&#246;           > D8 57 93 C3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E23CEEF900, 16 bytes long.
 Data: <P &#147;&#195;&#246;           > 50 04 93 C3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E23CEEEB90, 16 bytes long.
 Data: <0 &#147;&#195;&#246;           > 30 04 93 C3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E23CEEED20, 16 bytes long.
 Data: <&#224; &#147;&#195;&#246;           > E0 02 93 C3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E23CEEF450, 16 bytes long.
 Data: <  &#147;&#195;&#246;           > 10 04 93 C3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E23CEEF680, 16 bytes long.
 Data: <p &#147;&#195;&#246;           > 70 04 93 C3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E23CEEEC80, 16 bytes long.
 Data: < &#192;&#145;&#195;&#246;           > 18 C0 91 C3 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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