Task 38673788

Name test_779-GPUGRID_TEST_ATM_40STEP_20261023-13-40-RND4924_0
Workunit 31615851
Created 26 Oct 2026, 3:24:36 UTC
Sent 26 Oct 2026, 3:24:40 UTC
Report deadline 31 Oct 2026, 3:24:40 UTC
Received 26 Oct 2026, 5:49:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 616964
Run time 1 hours 31 min 7 sec
CPU time 1 hours 29 min 16 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 2,180.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 690.66 MB
Peak swap size 6.71 GB
Peak disk usage 4.11 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
06:16:01 (20004): wrapper (7.9.26016): starting
06:16:01 (20004): 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
06:16:02 (20004): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:16:02 (20004): 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
07:48:07 (20004): C:/Windows/system32/cmd.exe exited; CPU time 5356.000000
07:48:07 (20004): 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: 80917183 bytes.
Dumping objects ->
{3835657} normal block at 0x000001635394D460, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835646} normal block at 0x0000016351CE49C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835635} normal block at 0x0000016351CE4950, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835624} normal block at 0x0000016351CE48E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835613} normal block at 0x0000016351CE4800, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835582} normal block at 0x0000016353997740, 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) : {3835569} normal block at 0x0000016351CDEBE0, 8 bytes long.
 Data: <   Rc   > 00 00 1D 52 63 01 00 00 
{3833961} normal block at 0x0000016351CDE960, 8 bytes long.
 Data: < [&#162;Sc   > 00 5B A2 53 63 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000016351CE0CA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000016351CD6190, 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 0x0000016351CE5640, 16 bytes long.
 Data: <&#248;f&#206;Qc           > F8 66 CE 51 63 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000016351CE5550, 16 bytes long.
 Data: <&#208;f&#206;Qc           > D0 66 CE 51 63 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000016351CDFCF0, 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 0x0000016351CE5DC0, 16 bytes long.
 Data: <&#168;f&#206;Qc           > A8 66 CE 51 63 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000016351CE5500, 16 bytes long.
 Data: < f&#206;Qc           > 80 66 CE 51 63 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000016351CE5F00, 16 bytes long.
 Data: <Xf&#206;Qc           > 58 66 CE 51 63 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000016351CE54B0, 16 bytes long.
 Data: <0f&#206;Qc           > 30 66 CE 51 63 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000016351CE4B10, 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 0x0000016351CE6310, 16 bytes long.
 Data: <&#168; &#205;Qc           > A8 90 CD 51 63 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000016351CDFDB0, 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 0x0000016351CE5D70, 16 bytes long.
 Data: <  &#205;Qc           > 80 90 CD 51 63 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000016351CE62C0, 16 bytes long.
 Data: <X &#205;Qc           > 58 90 CD 51 63 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016351CE6270, 16 bytes long.
 Data: <0 &#205;Qc           > 30 90 CD 51 63 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000016351CE6220, 16 bytes long.
 Data: <  &#205;Qc           > 08 90 CD 51 63 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000016351CE6040, 16 bytes long.
 Data: <&#224; &#205;Qc           > E0 8F CD 51 63 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000016351CE5730, 16 bytes long.
 Data: <&#184; &#205;Qc           > B8 8F CD 51 63 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000016351CDF8D0, 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 0x0000016351CE5D20, 16 bytes long.
 Data: <  &#205;Qc           > 90 8F CD 51 63 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000016351CD8F90, 320 bytes long.
 Data: < ]&#206;Qc   &#208;&#248;&#205;Qc   > 20 5D CE 51 63 01 00 00 D0 F8 CD 51 63 01 00 00 
{276} normal block at 0x0000016351CE5FF0, 16 bytes long.
 Data: < f&#206;Qc           > 10 66 CE 51 63 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000016351CE55F0, 16 bytes long.
 Data: <&#232;e&#206;Qc           > E8 65 CE 51 63 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000016351CDFC30, 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 0x0000016351CE6090, 16 bytes long.
 Data: <&#192;e&#206;Qc           > C0 65 CE 51 63 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000016351CDFE10, 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 0x0000016351CE61D0, 16 bytes long.
 Data: < e&#206;Qc           > 08 65 CE 51 63 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000016351CE5E10, 16 bytes long.
 Data: <&#224;d&#206;Qc           > E0 64 CE 51 63 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000016351CE5460, 16 bytes long.
 Data: <&#184;d&#206;Qc           > B8 64 CE 51 63 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016351CE59B0, 16 bytes long.
 Data: < d&#206;Qc           > 90 64 CE 51 63 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000016351CE6180, 16 bytes long.
 Data: <hd&#206;Qc           > 68 64 CE 51 63 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000016351CE6130, 16 bytes long.
 Data: <@d&#206;Qc           > 40 64 CE 51 63 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000016351CE5CD0, 16 bytes long.
 Data: <pH&#206;Qc           > 70 48 CE 51 63 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000016351CE4870, 40 bytes long.
 Data: <&#208;\&#206;Qc   @w Sc   > D0 5C CE 51 63 01 00 00 40 77 99 53 63 01 00 00 
{262} normal block at 0x0000016351CE5960, 16 bytes long.
 Data: < d&#206;Qc           > 20 64 CE 51 63 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000016351CE5C30, 16 bytes long.
 Data: <&#248;c&#206;Qc           > F8 63 CE 51 63 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000016351CDFAB0, 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 0x0000016351CE55A0, 16 bytes long.
 Data: <&#208;c&#206;Qc           > D0 63 CE 51 63 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000016351CE63D0, 992 bytes long.
 Data: <&#160;U&#206;Qc   &#176;&#250;&#205;Qc   > A0 55 CE 51 63 01 00 00 B0 FA CD 51 63 01 00 00 
{94} normal block at 0x0000016351CDF930, 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 0x0000016351CDF360, 16 bytes long.
 Data: <@&#230;&#204;Qc           > 40 E6 CC 51 63 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000016351CCE640, 40 bytes long.
 Data: <`&#243;&#205;Qc   0&#249;&#205;Qc   > 60 F3 CD 51 63 01 00 00 30 F9 CD 51 63 01 00 00 
{71} normal block at 0x0000016351CDED70, 16 bytes long.
 Data: < &#234;&#196;a&#247;           > 80 EA C4 61 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000016351CDE910, 16 bytes long.
 Data: <@&#233;&#196;a&#247;           > 40 E9 C4 61 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000016351CDF4F0, 16 bytes long.
 Data: <&#248;W&#193;a&#247;           > F8 57 C1 61 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000016351CDEA00, 16 bytes long.
 Data: <&#216;W&#193;a&#247;           > D8 57 C1 61 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000016351CDEC30, 16 bytes long.
 Data: <P &#193;a&#247;           > 50 04 C1 61 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000016351CDF720, 16 bytes long.
 Data: <0 &#193;a&#247;           > 30 04 C1 61 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000016351CDE8C0, 16 bytes long.
 Data: <&#224; &#193;a&#247;           > E0 02 C1 61 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000016351CDEB40, 16 bytes long.
 Data: <  &#193;a&#247;           > 10 04 C1 61 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000016351CDEB90, 16 bytes long.
 Data: <p &#193;a&#247;           > 70 04 C1 61 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000016351CDF3B0, 16 bytes long.
 Data: < &#192;&#191;a&#247;           > 18 C0 BF 61 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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