Task 38677840

Name test_726-GPUGRID_TEST_ATM_40STEP_20261023-17-40-RND1953_1
Workunit 31619537
Created 26 Oct 2026, 15:34:08 UTC
Sent 26 Oct 2026, 15:34:14 UTC
Report deadline 31 Oct 2026, 15:34:14 UTC
Received 26 Oct 2026, 17:00:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648197
Run time 42 min 48 sec
CPU time 39 min 12 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 19,587.62 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 733.83 MB
Peak swap size 5.38 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:17:22 (11072): wrapper (7.9.26016): starting
17:17:22 (11072): 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
17:17:23 (11072): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:17:23 (11072): 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\10\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\10\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
17:59:06 (11072): C:/Windows/system32/cmd.exe exited; CPU time 2352.656250
17:59:06 (11072): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 35327471 bytes.
Dumping objects ->
{3835282} normal block at 0x000001F8E995E170, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835271} normal block at 0x000001F8E995D530, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835260} normal block at 0x000001F8E7C04DF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835249} normal block at 0x000001F8E7C04D80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x000001F8E7C04D10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835207} normal block at 0x000001F8E99AC2B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x000001F8E99BF5D0, 102 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) : {3835193} normal block at 0x000001F8E7BFF9A0, 8 bytes long.
 Data: <   &#232;&#248;   > 00 00 13 E8 F8 01 00 00 
{3834569} normal block at 0x000001F8E99BEE40, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001F8E7BFFA40, 8 bytes long.
 Data: < >&#160;&#233;&#248;   > 80 3E A0 E9 F8 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001F8E7BFE210, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F8E7BF5EC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001F8E7C06300, 16 bytes long.
 Data: <&#168;j&#192;&#231;&#248;           > A8 6A C0 E7 F8 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F8E7C05A40, 16 bytes long.
 Data: < j&#192;&#231;&#248;           > 80 6A C0 E7 F8 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F8E7C00400, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001F8E7C05EA0, 16 bytes long.
 Data: <Xj&#192;&#231;&#248;           > 58 6A C0 E7 F8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F8E7C05F40, 16 bytes long.
 Data: <0j&#192;&#231;&#248;           > 30 6A C0 E7 F8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F8E7C059A0, 16 bytes long.
 Data: < j&#192;&#231;&#248;           > 08 6A C0 E7 F8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F8E7C063A0, 16 bytes long.
 Data: <&#224;i&#192;&#231;&#248;           > E0 69 C0 E7 F8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F8E7C05090, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001F8E7C062B0, 16 bytes long.
 Data: <8&#244;&#190;&#231;&#248;           > 38 F4 BE E7 F8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F8E7C00640, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001F8E7C057C0, 16 bytes long.
 Data: < &#244;&#190;&#231;&#248;           > 10 F4 BE E7 F8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F8E7C05E00, 16 bytes long.
 Data: <&#232;&#243;&#190;&#231;&#248;           > E8 F3 BE E7 F8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F8E7C06530, 16 bytes long.
 Data: <&#192;&#243;&#190;&#231;&#248;           > C0 F3 BE E7 F8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F8E7C06670, 16 bytes long.
 Data: < &#243;&#190;&#231;&#248;           > 98 F3 BE E7 F8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F8E7C05E50, 16 bytes long.
 Data: <p&#243;&#190;&#231;&#248;           > 70 F3 BE E7 F8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F8E7C058B0, 16 bytes long.
 Data: <H&#243;&#190;&#231;&#248;           > 48 F3 BE E7 F8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F8E7C00220, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001F8E7C06260, 16 bytes long.
 Data: < &#243;&#190;&#231;&#248;           > 20 F3 BE E7 F8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F8E7BEF320, 320 bytes long.
 Data: <`b&#192;&#231;&#248;     &#192;&#231;&#248;   > 60 62 C0 E7 F8 01 00 00 20 02 C0 E7 F8 01 00 00 
{276} normal block at 0x000001F8E7C05950, 16 bytes long.
 Data: <&#192;i&#192;&#231;&#248;           > C0 69 C0 E7 F8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F8E7C061C0, 16 bytes long.
 Data: < i&#192;&#231;&#248;           > 98 69 C0 E7 F8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F8E7C001C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001F8E7C05C20, 16 bytes long.
 Data: <pi&#192;&#231;&#248;           > 70 69 C0 E7 F8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F8E7BFFCE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001F8E7C06210, 16 bytes long.
 Data: <&#184;h&#192;&#231;&#248;           > B8 68 C0 E7 F8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F8E7C06120, 16 bytes long.
 Data: < h&#192;&#231;&#248;           > 90 68 C0 E7 F8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F8E7C05C70, 16 bytes long.
 Data: <hh&#192;&#231;&#248;           > 68 68 C0 E7 F8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F8E7C064E0, 16 bytes long.
 Data: <@h&#192;&#231;&#248;           > 40 68 C0 E7 F8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F8E7C05F90, 16 bytes long.
 Data: < h&#192;&#231;&#248;           > 18 68 C0 E7 F8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F8E7C06620, 16 bytes long.
 Data: <&#240;g&#192;&#231;&#248;           > F0 67 C0 E7 F8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F8E7C05CC0, 16 bytes long.
 Data: < J&#192;&#231;&#248;           > 00 4A C0 E7 F8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F8E7C04A00, 40 bytes long.
 Data: <&#192;\&#192;&#231;&#248;   &#176;&#194;&#154;&#233;&#248;   > C0 5C C0 E7 F8 01 00 00 B0 C2 9A E9 F8 01 00 00 
{262} normal block at 0x000001F8E7C066C0, 16 bytes long.
 Data: <&#208;g&#192;&#231;&#248;           > D0 67 C0 E7 F8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F8E7C06710, 16 bytes long.
 Data: <&#168;g&#192;&#231;&#248;           > A8 67 C0 E7 F8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F8E7BFFFE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001F8E7C05D10, 16 bytes long.
 Data: < g&#192;&#231;&#248;           > 80 67 C0 E7 F8 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F8E7C06780, 992 bytes long.
 Data: < ]&#192;&#231;&#248;   &#224; &#191;&#231;&#248;   > 10 5D C0 E7 F8 01 00 00 E0 FF BF E7 F8 01 00 00 
{94} normal block at 0x000001F8E7C00820, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001F8E7BFF540, 16 bytes long.
 Data: <@&#212;&#190;&#231;&#248;           > 40 D4 BE E7 F8 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001F8E7BED440, 40 bytes long.
 Data: <@&#245;&#191;&#231;&#248;     &#192;&#231;&#248;   > 40 F5 BF E7 F8 01 00 00 20 08 C0 E7 F8 01 00 00 
{71} normal block at 0x000001F8E7BFF4F0, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA BD B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F8E7BFF680, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 BD B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F8E7BFF3B0, 16 bytes long.
 Data: <&#248;W&#186; &#246;           > F8 57 BA B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F8E7BFF4A0, 16 bytes long.
 Data: <&#216;W&#186; &#246;           > D8 57 BA B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F8E7BFF2C0, 16 bytes long.
 Data: <P &#186; &#246;           > 50 04 BA B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F8E7BFF220, 16 bytes long.
 Data: <0 &#186; &#246;           > 30 04 BA B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F8E7BFF810, 16 bytes long.
 Data: <&#224; &#186; &#246;           > E0 02 BA B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F8E7BFF1D0, 16 bytes long.
 Data: <  &#186; &#246;           > 10 04 BA B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F8E7BFF040, 16 bytes long.
 Data: <p &#186; &#246;           > 70 04 BA B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F8E7BFF9F0, 16 bytes long.
 Data: < &#192;&#184; &#246;           > 18 C0 B8 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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