Task 38687190

Name test_16-GPUGRID_TEST_ATM_40STEP_20261023-29-40-RND9582_0
Workunit 31628588
Created 28 Oct 2026, 6:27:54 UTC
Sent 28 Oct 2026, 6:27:59 UTC
Report deadline 2 Nov 2026, 6:27:59 UTC
Received 28 Oct 2026, 7:11:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641051
Run time 21 min 10 sec
CPU time 19 min 5 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 53,456.43 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 749.82 MB
Peak swap size 13.03 GB
Peak disk usage 3.73 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
02:51:22 (21392): wrapper (7.9.26016): starting
02:51:22 (21392): 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
02:51:23 (21392): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:51:23 (21392): 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\32\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\32\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
03:10:40 (21392): C:/Windows/system32/cmd.exe exited; CPU time 1145.968750
03:10:40 (21392): 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: 24579447 bytes.
Dumping objects ->
{3835197} normal block at 0x000001E8E66039F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x000001E8E6603B40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x000001E8E6603910, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835164} normal block at 0x000001E8E6603980, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835153} normal block at 0x000001E8E6603F30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835122} normal block at 0x000001E8E89C6DE0, 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) : {3835109} normal block at 0x000001E8E65FDB40, 8 bytes long.
 Data: <  W&#230;&#232;   > 00 00 57 E6 E8 01 00 00 
{3833959} normal block at 0x000001E8E65FE720, 8 bytes long.
 Data: <0 &#162;&#232;&#232;   > 30 13 A2 E8 E8 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001E8E65F5CE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E8E6600160, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001E8E6604F50, 16 bytes long.
 Data: < W`&#230;&#232;           > 98 57 60 E6 E8 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E8E66045F0, 16 bytes long.
 Data: <pW`&#230;&#232;           > 70 57 60 E6 E8 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E8E65FF6F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001E8E6604F00, 16 bytes long.
 Data: <HW`&#230;&#232;           > 48 57 60 E6 E8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E8E6604500, 16 bytes long.
 Data: < W`&#230;&#232;           > 20 57 60 E6 E8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E8E6605270, 16 bytes long.
 Data: <&#248;V`&#230;&#232;           > F8 56 60 E6 E8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E8E6604BE0, 16 bytes long.
 Data: <&#208;V`&#230;&#232;           > D0 56 60 E6 E8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E8E6603D70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001E8E6604B90, 16 bytes long.
 Data: <X&#224;^&#230;&#232;           > 58 E0 5E E6 E8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E8E65FF7B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001E8E6604CD0, 16 bytes long.
 Data: <0&#224;^&#230;&#232;           > 30 E0 5E E6 E8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E8E66048C0, 16 bytes long.
 Data: < &#224;^&#230;&#232;           > 08 E0 5E E6 E8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E8E6604820, 16 bytes long.
 Data: <&#224;&#223;^&#230;&#232;           > E0 DF 5E E6 E8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E8E6604960, 16 bytes long.
 Data: <&#184;&#223;^&#230;&#232;           > B8 DF 5E E6 E8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E8E6604640, 16 bytes long.
 Data: < &#223;^&#230;&#232;           > 90 DF 5E E6 E8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E8E6604E60, 16 bytes long.
 Data: <h&#223;^&#230;&#232;           > 68 DF 5E E6 E8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E8E65FF750, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001E8E6604E10, 16 bytes long.
 Data: <@&#223;^&#230;&#232;           > 40 DF 5E E6 E8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E8E65EDF40, 320 bytes long.
 Data: < N`&#230;&#232;   P&#247;_&#230;&#232;   > 10 4E 60 E6 E8 01 00 00 50 F7 5F E6 E8 01 00 00 
{275} normal block at 0x000001E8E6604C80, 16 bytes long.
 Data: <&#176;V`&#230;&#232;           > B0 56 60 E6 E8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E8E6604DC0, 16 bytes long.
 Data: < V`&#230;&#232;           > 88 56 60 E6 E8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E8E65FF330, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001E8E6604B40, 16 bytes long.
 Data: <`V`&#230;&#232;           > 60 56 60 E6 E8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E8E65FF0F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001E8E66045A0, 16 bytes long.
 Data: <&#168;U`&#230;&#232;           > A8 55 60 E6 E8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E8E6604A00, 16 bytes long.
 Data: < U`&#230;&#232;           > 80 55 60 E6 E8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E8E6604D20, 16 bytes long.
 Data: <XU`&#230;&#232;           > 58 55 60 E6 E8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E8E6604870, 16 bytes long.
 Data: <0U`&#230;&#232;           > 30 55 60 E6 E8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E8E6604AF0, 16 bytes long.
 Data: < U`&#230;&#232;           > 08 55 60 E6 E8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E8E6604C30, 16 bytes long.
 Data: <&#224;T`&#230;&#232;           > E0 54 60 E6 E8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E8E6604EB0, 16 bytes long.
 Data: < <`&#230;&#232;           > 90 3C 60 E6 E8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E8E6603C90, 40 bytes long.
 Data: <&#176;N`&#230;&#232;   &#224;m&#156;&#232;&#232;   > B0 4E 60 E6 E8 01 00 00 E0 6D 9C E8 E8 01 00 00 
{261} normal block at 0x000001E8E6604AA0, 16 bytes long.
 Data: <&#192;T`&#230;&#232;           > C0 54 60 E6 E8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E8E6604D70, 16 bytes long.
 Data: < T`&#230;&#232;           > 98 54 60 E6 E8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E8E65FEC70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001E8E6604550, 16 bytes long.
 Data: <pT`&#230;&#232;           > 70 54 60 E6 E8 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E8E6605470, 992 bytes long.
 Data: <PE`&#230;&#232;   p&#236;_&#230;&#232;   > 50 45 60 E6 E8 01 00 00 70 EC 5F E6 E8 01 00 00 
{93} normal block at 0x000001E8E65FF270, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001E8E65FDFA0, 16 bytes long.
 Data: < &#194;^&#230;&#232;           > 00 C2 5E E6 E8 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001E8E65EC200, 40 bytes long.
 Data: <&#160;&#223;_&#230;&#232;   p&#242;_&#230;&#232;   > A0 DF 5F E6 E8 01 00 00 70 F2 5F E6 E8 01 00 00 
{70} normal block at 0x000001E8E65FDDC0, 16 bytes long.
 Data: < &#234;&#216;&#160;&#247;           > 80 EA D8 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E8E65FE090, 16 bytes long.
 Data: <@&#233;&#216;&#160;&#247;           > 40 E9 D8 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E8E65FE590, 16 bytes long.
 Data: <&#248;W&#213;&#160;&#247;           > F8 57 D5 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E8E65FE8B0, 16 bytes long.
 Data: <&#216;W&#213;&#160;&#247;           > D8 57 D5 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E8E65FDC30, 16 bytes long.
 Data: <P &#213;&#160;&#247;           > 50 04 D5 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E8E65FE630, 16 bytes long.
 Data: <0 &#213;&#160;&#247;           > 30 04 D5 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E8E65FE450, 16 bytes long.
 Data: <&#224; &#213;&#160;&#247;           > E0 02 D5 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E8E65FE4F0, 16 bytes long.
 Data: <  &#213;&#160;&#247;           > 10 04 D5 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E8E65FE860, 16 bytes long.
 Data: <p &#213;&#160;&#247;           > 70 04 D5 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E8E65FE770, 16 bytes long.
 Data: < &#192;&#211;&#160;&#247;           > 18 C0 D3 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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