Task 38649507

Name test_592-GPUGRID_TEST_ATM_4STEP_20261023-1-4-RND3296_0
Workunit 31594137
Created 23 Oct 2026, 21:30:01 UTC
Sent 23 Oct 2026, 21:54:36 UTC
Report deadline 28 Oct 2026, 21:54:36 UTC
Received 23 Oct 2026, 22:54:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618046
Run time 15 min 22 sec
CPU time 13 min 55 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 45,115.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 735.84 MB
Peak swap size 11.49 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
00:38:56 (30484): wrapper (7.9.26016): starting
00:38:56 (30484): 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
00:38:57 (30484): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:38:57 (30484): 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\1\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\1\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
00:53:40 (30484): C:/Windows/system32/cmd.exe exited; CPU time 835.015625
00:53:40 (30484): 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: 19291887 bytes.
Dumping objects ->
{3835276} normal block at 0x000002ACE5AD7AA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x000002ACE5AD7A30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x000002ACE5AD79C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835243} normal block at 0x000002ACE5AD7950, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x000002ACE5AD74F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835201} normal block at 0x000002ACE7826B40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835190} normal block at 0x000002ACE78412D0, 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) : {3835187} normal block at 0x000002ACE5ACD500, 8 bytes long.
 Data: <  &#166;&#229;&#172;   > 00 00 A6 E5 AC 02 00 00 
{3834566} normal block at 0x000002ACE7841380, 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 0x000002ACE5ACDD20, 8 bytes long.
 Data: <&#208;&#219;&#171;&#229;&#172;   > D0 DB AB E5 AC 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002ACE5AD19B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002ACE5AC60A0, 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 0x000002ACE5AD8760, 16 bytes long.
 Data: <H &#173;&#229;&#172;           > 48 90 AD E5 AC 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002ACE5AD8490, 16 bytes long.
 Data: <  &#173;&#229;&#172;           > 20 90 AD E5 AC 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002ACE5ACF340, 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 0x000002ACE5AD81C0, 16 bytes long.
 Data: <&#248; &#173;&#229;&#172;           > F8 8F AD E5 AC 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002ACE5AD8C10, 16 bytes long.
 Data: <&#208; &#173;&#229;&#172;           > D0 8F AD E5 AC 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002ACE5AD80D0, 16 bytes long.
 Data: <&#168; &#173;&#229;&#172;           > A8 8F AD E5 AC 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002ACE5AD8530, 16 bytes long.
 Data: <  &#173;&#229;&#172;           > 80 8F AD E5 AC 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002ACE5AD7870, 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 0x000002ACE5AD8620, 16 bytes long.
 Data: < &#142;&#172;&#229;&#172;           > 08 8E AC E5 AC 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002ACE5ACEE00, 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 0x000002ACE5AD85D0, 16 bytes long.
 Data: <&#224; &#172;&#229;&#172;           > E0 8D AC E5 AC 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002ACE5AD83F0, 16 bytes long.
 Data: <&#184; &#172;&#229;&#172;           > B8 8D AC E5 AC 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002ACE5AD7EF0, 16 bytes long.
 Data: <  &#172;&#229;&#172;           > 90 8D AC E5 AC 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002ACE5AD8260, 16 bytes long.
 Data: <h &#172;&#229;&#172;           > 68 8D AC E5 AC 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002ACE5AD8170, 16 bytes long.
 Data: <@ &#172;&#229;&#172;           > 40 8D AC E5 AC 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002ACE5AD8580, 16 bytes long.
 Data: <  &#172;&#229;&#172;           > 18 8D AC E5 AC 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002ACE5ACF880, 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 0x000002ACE5AD8030, 16 bytes long.
 Data: <&#240;&#140;&#172;&#229;&#172;           > F0 8C AC E5 AC 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002ACE5AC8CF0, 320 bytes long.
 Data: <0 &#173;&#229;&#172;    &#248;&#172;&#229;&#172;   > 30 80 AD E5 AC 02 00 00 80 F8 AC E5 AC 02 00 00 
{276} normal block at 0x000002ACE5AD8A80, 16 bytes long.
 Data: <` &#173;&#229;&#172;           > 60 8F AD E5 AC 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002ACE5AD8BC0, 16 bytes long.
 Data: <8 &#173;&#229;&#172;           > 38 8F AD E5 AC 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002ACE5ACED40, 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 0x000002ACE5AD83A0, 16 bytes long.
 Data: <  &#173;&#229;&#172;           > 10 8F AD E5 AC 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002ACE5ACF100, 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 0x000002ACE5AD7DB0, 16 bytes long.
 Data: <X&#142;&#173;&#229;&#172;           > 58 8E AD E5 AC 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002ACE5AD8710, 16 bytes long.
 Data: <0&#142;&#173;&#229;&#172;           > 30 8E AD E5 AC 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002ACE5AD8850, 16 bytes long.
 Data: < &#142;&#173;&#229;&#172;           > 08 8E AD E5 AC 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002ACE5AD8350, 16 bytes long.
 Data: <&#224; &#173;&#229;&#172;           > E0 8D AD E5 AC 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002ACE5AD86C0, 16 bytes long.
 Data: <&#184; &#173;&#229;&#172;           > B8 8D AD E5 AC 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002ACE5AD8440, 16 bytes long.
 Data: <  &#173;&#229;&#172;           > 90 8D AD E5 AC 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002ACE5AD8A30, 16 bytes long.
 Data: <&#160;s&#173;&#229;&#172;           > A0 73 AD E5 AC 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002ACE5AD73A0, 40 bytes long.
 Data: <0&#138;&#173;&#229;&#172;   @k&#130;&#231;&#172;   > 30 8A AD E5 AC 02 00 00 40 6B 82 E7 AC 02 00 00 
{262} normal block at 0x000002ACE5AD7FE0, 16 bytes long.
 Data: <p &#173;&#229;&#172;           > 70 8D AD E5 AC 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002ACE5AD7F90, 16 bytes long.
 Data: <H &#173;&#229;&#172;           > 48 8D AD E5 AC 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002ACE5ACF5E0, 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 0x000002ACE5AD8670, 16 bytes long.
 Data: <  &#173;&#229;&#172;           > 20 8D AD E5 AC 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002ACE5AD8D20, 992 bytes long.
 Data: <p&#134;&#173;&#229;&#172;   &#224;&#245;&#172;&#229;&#172;   > 70 86 AD E5 AC 02 00 00 E0 F5 AC E5 AC 02 00 00 
{94} normal block at 0x000002ACE5ACFB20, 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 0x000002ACE5ACD2D0, 16 bytes long.
 Data: <P&#243;&#171;&#229;&#172;           > 50 F3 AB E5 AC 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002ACE5ABF350, 40 bytes long.
 Data: <&#208;&#210;&#172;&#229;&#172;    &#251;&#172;&#229;&#172;   > D0 D2 AC E5 AC 02 00 00 20 FB AC E5 AC 02 00 00 
{71} normal block at 0x000002ACE5ACD230, 16 bytes long.
 Data: < &#234;:&#161;&#246;           > 80 EA 3A A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002ACE5ACD4B0, 16 bytes long.
 Data: <@&#233;:&#161;&#246;           > 40 E9 3A A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002ACE5ACD1E0, 16 bytes long.
 Data: <&#248;W7&#161;&#246;           > F8 57 37 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002ACE5ACD910, 16 bytes long.
 Data: <&#216;W7&#161;&#246;           > D8 57 37 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002ACE5ACD0F0, 16 bytes long.
 Data: <P 7&#161;&#246;           > 50 04 37 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002ACE5ACDDC0, 16 bytes long.
 Data: <0 7&#161;&#246;           > 30 04 37 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002ACE5ACD410, 16 bytes long.
 Data: <&#224; 7&#161;&#246;           > E0 02 37 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002ACE5ACD780, 16 bytes long.
 Data: <  7&#161;&#246;           > 10 04 37 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002ACE5ACD820, 16 bytes long.
 Data: <p 7&#161;&#246;           > 70 04 37 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002ACE5ACDEB0, 16 bytes long.
 Data: < &#192;5&#161;&#246;           > 18 C0 35 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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