Task 38664668

Name test_228-GPUGRID_TEST_ATM_100SAMPLES_20261025-0-1-RND6585_0
Workunit 31607800
Created 24 Oct 2026, 23:52:56 UTC
Sent 24 Oct 2026, 23:53:01 UTC
Report deadline 29 Oct 2026, 23:53:01 UTC
Received 25 Oct 2026, 6:45:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 645443
Run time 6 hours 41 min 42 sec
CPU time 5 hours 42 min 32 sec
Validate state Valid
Credit 600,000.00
Device peak FLOPS 19,172.90 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 702.18 MB
Peak swap size 3.90 GB
Peak disk usage 4.12 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
01:06:19 (37660): wrapper (7.9.26016): starting
01:06:19 (37660): 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
01:06:24 (37660): Library/usr/bin/tar.exe exited; CPU time 0.031250
01:06:24 (37660): 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
06:45:23 (37660): C:/Windows/system32/cmd.exe exited; CPU time 20552.921875
06:45:23 (37660): 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: 657770905 bytes.
Dumping objects ->
{3835267} normal block at 0x000001D9E65AFB50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835256} normal block at 0x000001D9E65AF3E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835245} normal block at 0x000001D9E65AF920, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835234} normal block at 0x000001D9E65AF6F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x000001D9E65AF140, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835192} normal block at 0x000001D9E8391FC0, 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) : {3835179} normal block at 0x000001D9E83471D0, 8 bytes long.
 Data: <  &#163;&#230;&#217;   > 00 00 A3 E6 D9 01 00 00 
{3833969} normal block at 0x000001D9E8347950, 8 bytes long.
 Data: <&#224;&#234;e&#230;&#217;   > E0 EA 65 E6 D9 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001D9E657D370, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001D9E65767E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000001D9E65897C0, 16 bytes long.
 Data: <H&#205;X&#230;&#217;           > 48 CD 58 E6 D9 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001D9E6589DB0, 16 bytes long.
 Data: < &#205;X&#230;&#217;           > 20 CD 58 E6 D9 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001D9E6585750, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000001D9E6589770, 16 bytes long.
 Data: <&#248;&#204;X&#230;&#217;           > F8 CC 58 E6 D9 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D9E6589EA0, 16 bytes long.
 Data: <&#208;&#204;X&#230;&#217;           > D0 CC 58 E6 D9 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D9E6589680, 16 bytes long.
 Data: <&#168;&#204;X&#230;&#217;           > A8 CC 58 E6 D9 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D9E65895E0, 16 bytes long.
 Data: < &#204;X&#230;&#217;           > 80 CC 58 E6 D9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D9E6588920, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000001D9E6589450, 16 bytes long.
 Data: < &#134;X&#230;&#217;           > 18 86 58 E6 D9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D9E65856F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000001D9E65892C0, 16 bytes long.
 Data: <&#240;&#133;X&#230;&#217;           > F0 85 58 E6 D9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D9E6589130, 16 bytes long.
 Data: <&#200;&#133;X&#230;&#217;           > C8 85 58 E6 D9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D9E6589D60, 16 bytes long.
 Data: <&#160;&#133;X&#230;&#217;           > A0 85 58 E6 D9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D9E65894F0, 16 bytes long.
 Data: <x&#133;X&#230;&#217;           > 78 85 58 E6 D9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D9E6589400, 16 bytes long.
 Data: <P&#133;X&#230;&#217;           > 50 85 58 E6 D9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D9E6589950, 16 bytes long.
 Data: <(&#133;X&#230;&#217;           > 28 85 58 E6 D9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D9E6585630, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000001D9E6589630, 16 bytes long.
 Data: < &#133;X&#230;&#217;           > 00 85 58 E6 D9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D9E6588500, 320 bytes long.
 Data: <0&#150;X&#230;&#217;   0VX&#230;&#217;   > 30 96 58 E6 D9 01 00 00 30 56 58 E6 D9 01 00 00 
{280} normal block at 0x000001D9E6589CC0, 16 bytes long.
 Data: <`&#204;X&#230;&#217;           > 60 CC 58 E6 D9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D9E6589040, 16 bytes long.
 Data: <8&#204;X&#230;&#217;           > 38 CC 58 E6 D9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D9E6584C70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000001D9E6589C20, 16 bytes long.
 Data: < &#204;X&#230;&#217;           > 10 CC 58 E6 D9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D9E6584EB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000001D9E6589270, 16 bytes long.
 Data: <X&#203;X&#230;&#217;           > 58 CB 58 E6 D9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D9E6589BD0, 16 bytes long.
 Data: <0&#203;X&#230;&#217;           > 30 CB 58 E6 D9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D9E6589A90, 16 bytes long.
 Data: < &#203;X&#230;&#217;           > 08 CB 58 E6 D9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D9E65899F0, 16 bytes long.
 Data: <&#224;&#202;X&#230;&#217;           > E0 CA 58 E6 D9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D9E6589B80, 16 bytes long.
 Data: <&#184;&#202;X&#230;&#217;           > B8 CA 58 E6 D9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D9E65899A0, 16 bytes long.
 Data: < &#202;X&#230;&#217;           > 90 CA 58 E6 D9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D9E65893B0, 16 bytes long.
 Data: <P&#139;X&#230;&#217;           > 50 8B 58 E6 D9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D9E6588B50, 40 bytes long.
 Data: <&#176;&#147;X&#230;&#217;   &#192; 9&#232;&#217;   > B0 93 58 E6 D9 01 00 00 C0 1F 39 E8 D9 01 00 00 
{266} normal block at 0x000001D9E6589B30, 16 bytes long.
 Data: <p&#202;X&#230;&#217;           > 70 CA 58 E6 D9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D9E6589A40, 16 bytes long.
 Data: <H&#202;X&#230;&#217;           > 48 CA 58 E6 D9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D9E65852D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000001D9E6589220, 16 bytes long.
 Data: < &#202;X&#230;&#217;           > 20 CA 58 E6 D9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D9E658CA20, 992 bytes long.
 Data: < &#146;X&#230;&#217;   &#208;RX&#230;&#217;   > 20 92 58 E6 D9 01 00 00 D0 52 58 E6 D9 01 00 00 
{98} normal block at 0x000001D9E6584E50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000001D9E65898B0, 16 bytes long.
 Data: <&#176; X&#230;&#217;           > B0 88 58 E6 D9 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001D9E65888B0, 40 bytes long.
 Data: <&#176; X&#230;&#217;   PNX&#230;&#217;   > B0 98 58 E6 D9 01 00 00 50 4E 58 E6 D9 01 00 00 
{75} normal block at 0x000001D9E6589360, 16 bytes long.
 Data: < &#234;&#181;&#138;&#246;           > 80 EA B5 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001D9E657E790, 16 bytes long.
 Data: <@&#233;&#181;&#138;&#246;           > 40 E9 B5 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001D9E657E740, 16 bytes long.
 Data: <&#248;W&#178;&#138;&#246;           > F8 57 B2 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001D9E657E6F0, 16 bytes long.
 Data: <&#216;W&#178;&#138;&#246;           > D8 57 B2 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001D9E657E6A0, 16 bytes long.
 Data: <P &#178;&#138;&#246;           > 50 04 B2 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D9E657E600, 16 bytes long.
 Data: <0 &#178;&#138;&#246;           > 30 04 B2 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D9E657E510, 16 bytes long.
 Data: <&#224; &#178;&#138;&#246;           > E0 02 B2 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D9E657E4C0, 16 bytes long.
 Data: <  &#178;&#138;&#246;           > 10 04 B2 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D9E657E470, 16 bytes long.
 Data: <p &#178;&#138;&#246;           > 70 04 B2 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D9E657E650, 16 bytes long.
 Data: < &#192;&#176;&#138;&#246;           > 18 C0 B0 8A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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