Task 38656571

Name test_166-GPUGRID_TEST_ATM_40STEP_20261023-4-40-RND4596_0
Workunit 31600289
Created 24 Oct 2026, 10:46:19 UTC
Sent 24 Oct 2026, 10:47:02 UTC
Report deadline 29 Oct 2026, 10:47:02 UTC
Received 24 Oct 2026, 14:10:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 574909
Run time 2 hours 39 min 31 sec
CPU time 2 hours 36 min 5 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 2,906.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 695.08 MB
Peak swap size 5.20 GB
Peak disk usage 3.61 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
06:31:50 (20864): wrapper (7.9.26016): starting
06:31:50 (20864): 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
06:31:52 (20864): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:31:52 (20864): 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
09:09:52 (20864): C:/Windows/system32/cmd.exe exited; CPU time 9365.437500
09:09:52 (20864): 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: 153688563 bytes.
Dumping objects ->
{3835202} normal block at 0x000002B1A6F3EC80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835191} normal block at 0x000002B1A5375EE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x000002B1A5376570, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835169} normal block at 0x000002B1A53763B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835158} normal block at 0x000002B1A5376260, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835127} normal block at 0x000002B1A6F85CD0, 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) : {3835114} normal block at 0x000002B1A536E900, 8 bytes long.
 Data: <  -&#165;&#177;   > 00 00 2D A5 B1 02 00 00 
{3833965} normal block at 0x000002B1A536EB80, 8 bytes long.
 Data: <&#160;&#218;5&#165;&#177;   > A0 DA 35 A5 B1 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002B1A5372590, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002B1A53678B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000002B1A5376D60, 16 bytes long.
 Data: <hy7&#165;&#177;           > 68 79 37 A5 B1 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002B1A5376C20, 16 bytes long.
 Data: <@y7&#165;&#177;           > 40 79 37 A5 B1 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002B1A53703E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000002B1A5376B30, 16 bytes long.
 Data: < y7&#165;&#177;           > 18 79 37 A5 B1 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002B1A53767C0, 16 bytes long.
 Data: <&#240;x7&#165;&#177;           > F0 78 37 A5 B1 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002B1A5377120, 16 bytes long.
 Data: <&#200;x7&#165;&#177;           > C8 78 37 A5 B1 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002B1A5376770, 16 bytes long.
 Data: <&#160;x7&#165;&#177;           > A0 78 37 A5 B1 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002B1A5375FC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000002B1A5376720, 16 bytes long.
 Data: <8&#184;5&#165;&#177;           > 38 B8 35 A5 B1 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002B1A5370260, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000002B1A5376CC0, 16 bytes long.
 Data: < &#184;5&#165;&#177;           > 10 B8 35 A5 B1 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002B1A5376D10, 16 bytes long.
 Data: <&#232;&#183;5&#165;&#177;           > E8 B7 35 A5 B1 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002B1A5376BD0, 16 bytes long.
 Data: <&#192;&#183;5&#165;&#177;           > C0 B7 35 A5 B1 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002B1A53770D0, 16 bytes long.
 Data: < &#183;5&#165;&#177;           > 98 B7 35 A5 B1 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002B1A5376B80, 16 bytes long.
 Data: <p&#183;5&#165;&#177;           > 70 B7 35 A5 B1 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B1A5377170, 16 bytes long.
 Data: <H&#183;5&#165;&#177;           > 48 B7 35 A5 B1 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002B1A5370C20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000002B1A53773F0, 16 bytes long.
 Data: < &#183;5&#165;&#177;           > 20 B7 35 A5 B1 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002B1A535B720, 320 bytes long.
 Data: <&#240;s7&#165;&#177;     7&#165;&#177;   > F0 73 37 A5 B1 02 00 00 20 0C 37 A5 B1 02 00 00 
{278} normal block at 0x000002B1A5377080, 16 bytes long.
 Data: < x7&#165;&#177;           > 80 78 37 A5 B1 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002B1A5376A40, 16 bytes long.
 Data: <Xx7&#165;&#177;           > 58 78 37 A5 B1 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002B1A5370680, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000002B1A5377530, 16 bytes long.
 Data: <0x7&#165;&#177;           > 30 78 37 A5 B1 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002B1A5370020, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000002B1A5377030, 16 bytes long.
 Data: <xw7&#165;&#177;           > 78 77 37 A5 B1 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002B1A5377350, 16 bytes long.
 Data: <Pw7&#165;&#177;           > 50 77 37 A5 B1 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002B1A5377440, 16 bytes long.
 Data: <(w7&#165;&#177;           > 28 77 37 A5 B1 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002B1A53766D0, 16 bytes long.
 Data: < w7&#165;&#177;           > 00 77 37 A5 B1 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002B1A5376F90, 16 bytes long.
 Data: <&#216;v7&#165;&#177;           > D8 76 37 A5 B1 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002B1A5376FE0, 16 bytes long.
 Data: <&#176;v7&#165;&#177;           > B0 76 37 A5 B1 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002B1A5376A90, 16 bytes long.
 Data: < d7&#165;&#177;           > 20 64 37 A5 B1 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002B1A5376420, 40 bytes long.
 Data: < j7&#165;&#177;   &#208;\&#248;&#166;&#177;   > 90 6A 37 A5 B1 02 00 00 D0 5C F8 A6 B1 02 00 00 
{264} normal block at 0x000002B1A53769A0, 16 bytes long.
 Data: < v7&#165;&#177;           > 90 76 37 A5 B1 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002B1A5376AE0, 16 bytes long.
 Data: <hv7&#165;&#177;           > 68 76 37 A5 B1 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002B1A536FFC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000002B1A5377300, 16 bytes long.
 Data: <@v7&#165;&#177;           > 40 76 37 A5 B1 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002B1A5377640, 992 bytes long.
 Data: < s7&#165;&#177;   &#192;&#255;6&#165;&#177;   > 00 73 37 A5 B1 02 00 00 C0 FF 36 A5 B1 02 00 00 
{96} normal block at 0x000002B1A5370380, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000002B1A536E860, 16 bytes long.
 Data: < &#202;5&#165;&#177;           > 10 CA 35 A5 B1 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000002B1A535CA10, 40 bytes long.
 Data: <`&#232;6&#165;&#177;     7&#165;&#177;   > 60 E8 36 A5 B1 02 00 00 80 03 37 A5 B1 02 00 00 
{73} normal block at 0x000002B1A536EBD0, 16 bytes long.
 Data: < &#234; &#241;&#247;           > 80 EA 1C F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002B1A536F210, 16 bytes long.
 Data: <@&#233; &#241;&#247;           > 40 E9 1C F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002B1A536F080, 16 bytes long.
 Data: <&#248;W &#241;&#247;           > F8 57 19 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002B1A536EC20, 16 bytes long.
 Data: <&#216;W &#241;&#247;           > D8 57 19 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002B1A536EA40, 16 bytes long.
 Data: <P  &#241;&#247;           > 50 04 19 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002B1A536F1C0, 16 bytes long.
 Data: <0  &#241;&#247;           > 30 04 19 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002B1A536E680, 16 bytes long.
 Data: <&#224;  &#241;&#247;           > E0 02 19 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002B1A536EFE0, 16 bytes long.
 Data: <   &#241;&#247;           > 10 04 19 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002B1A536E9F0, 16 bytes long.
 Data: <p  &#241;&#247;           > 70 04 19 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002B1A536F0D0, 16 bytes long.
 Data: < &#192; &#241;&#247;           > 18 C0 17 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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