Task 38677255

Name test_623-GPUGRID_TEST_ATM_40STEP_20261023-11-40-RND5441_0
Workunit 31619135
Created 26 Oct 2026, 13:45:24 UTC
Sent 26 Oct 2026, 13:45:30 UTC
Report deadline 31 Oct 2026, 13:45:30 UTC
Received 26 Oct 2026, 15:31:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654844
Run time 34 min 34 sec
CPU time 30 min 42 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,325.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 681.41 MB
Peak swap size 2.39 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:56:20 (6348): wrapper (7.9.26016): starting
16:56:20 (6348): 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
16:56:22 (6348): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:56:22 (6348): 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 'G:\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 'G:\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
17:29:14 (6348): C:/Windows/system32/cmd.exe exited; CPU time 1842.468750
17:29:14 (6348): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 23244387 bytes.
Dumping objects ->
{3835451} normal block at 0x0000024727D06B40, 48 bytes long.
 Data: <PATH=G:\ProgramD> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835440} normal block at 0x0000024727D06520, 48 bytes long.
 Data: <HOME=G:\ProgramD> 48 4F 4D 45 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835429} normal block at 0x0000024727D06AD0, 48 bytes long.
 Data: <TMP=G:\ProgramDa> 54 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835418} normal block at 0x0000024727D067C0, 48 bytes long.
 Data: <TEMP=G:\ProgramD> 54 45 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835407} normal block at 0x0000024727D06910, 48 bytes long.
 Data: <TMPDIR=G:\Progra> 54 4D 50 44 49 52 3D 47 3A 5C 50 72 6F 67 72 61 
{3835376} normal block at 0x00000247297F2820, 64 bytes long.
 Data: <PATH=G:\ProgramD> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835365} normal block at 0x0000024727D08DF0, 160 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) : {3835362} normal block at 0x0000024727CD7590, 8 bytes long.
 Data: <  &#193;'G   > 00 00 C1 27 47 02 00 00 
{3834641} normal block at 0x0000024727D08D10, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x0000024727CD7400, 8 bytes long.
 Data: <0" )G   > 30 22 88 29 47 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000024727CE0990, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024727CCB490, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000024727CE1CF0, 16 bytes long.
 Data: <&#216;?&#206;'G           > D8 3F CE 27 47 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024727CE1C50, 16 bytes long.
 Data: <&#176;?&#206;'G           > B0 3F CE 27 47 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024727CDDB80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000024727CE1C00, 16 bytes long.
 Data: < ?&#206;'G           > 88 3F CE 27 47 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024727CE22E0, 16 bytes long.
 Data: <`?&#206;'G           > 60 3F CE 27 47 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024727CE1B10, 16 bytes long.
 Data: <8?&#206;'G           > 38 3F CE 27 47 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024727CE2510, 16 bytes long.
 Data: < ?&#206;'G           > 10 3F CE 27 47 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024727CDBF60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000024727CE1A70, 16 bytes long.
 Data: <(&#193;&#204;'G           > 28 C1 CC 27 47 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024727CDD760, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000024727CE1B60, 16 bytes long.
 Data: < &#193;&#204;'G           > 00 C1 CC 27 47 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024727CE2470, 16 bytes long.
 Data: <&#216;&#192;&#204;'G           > D8 C0 CC 27 47 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024727CE2420, 16 bytes long.
 Data: <&#176;&#192;&#204;'G           > B0 C0 CC 27 47 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024727CE1980, 16 bytes long.
 Data: < &#192;&#204;'G           > 88 C0 CC 27 47 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024727CE1930, 16 bytes long.
 Data: <`&#192;&#204;'G           > 60 C0 CC 27 47 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024727CE20B0, 16 bytes long.
 Data: <8&#192;&#204;'G           > 38 C0 CC 27 47 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024727CDCF20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000024727CE18E0, 16 bytes long.
 Data: < &#192;&#204;'G           > 10 C0 CC 27 47 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024727CCC010, 320 bytes long.
 Data: <&#224; &#206;'G    &#207;&#205;'G   > E0 18 CE 27 47 02 00 00 20 CF CD 27 47 02 00 00 
{268} normal block at 0x0000024727CE2060, 16 bytes long.
 Data: <&#240;>&#206;'G           > F0 3E CE 27 47 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024727CE2290, 16 bytes long.
 Data: <&#200;>&#206;'G           > C8 3E CE 27 47 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024727CDDBE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000024727CE1CA0, 16 bytes long.
 Data: <&#160;>&#206;'G           > A0 3E CE 27 47 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024727CDDCA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000024727CE2830, 16 bytes long.
 Data: <&#232;=&#206;'G           > E8 3D CE 27 47 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024727CE2240, 16 bytes long.
 Data: <&#192;=&#206;'G           > C0 3D CE 27 47 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024727CE23D0, 16 bytes long.
 Data: < =&#206;'G           > 98 3D CE 27 47 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024727CE2010, 16 bytes long.
 Data: <p=&#206;'G           > 70 3D CE 27 47 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024727CE19D0, 16 bytes long.
 Data: <H=&#206;'G           > 48 3D CE 27 47 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000024727CE27E0, 16 bytes long.
 Data: < =&#206;'G           > 20 3D CE 27 47 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000024727CE2100, 16 bytes long.
 Data: <&#192;&#188;&#205;'G           > C0 BC CD 27 47 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000024727CDBCC0, 40 bytes long.
 Data: < !&#206;'G    ( )G   > 00 21 CE 27 47 02 00 00 20 28 7F 29 47 02 00 00 
{254} normal block at 0x0000024727CE24C0, 16 bytes long.
 Data: < =&#206;'G           > 00 3D CE 27 47 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000024727CE1F20, 16 bytes long.
 Data: <&#216;<&#206;'G           > D8 3C CE 27 47 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000024727CDD520, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000024727CE1AC0, 16 bytes long.
 Data: <&#176;<&#206;'G           > B0 3C CE 27 47 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000024727CE3CB0, 992 bytes long.
 Data: <&#192; &#206;'G    &#213;&#205;'G   > C0 1A CE 27 47 02 00 00 20 D5 CD 27 47 02 00 00 
{86} normal block at 0x0000024727CDDB20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000024727CD73B0, 16 bytes long.
 Data: < &#190;&#205;'G           > 80 BE CD 27 47 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000024727CDBE80, 40 bytes long.
 Data: <&#176;s&#205;'G    &#219;&#205;'G   > B0 73 CD 27 47 02 00 00 20 DB CD 27 47 02 00 00 
{63} normal block at 0x0000024727CD7B30, 16 bytes long.
 Data: < &#234;"&#209;&#246;           > 80 EA 22 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024727CD79F0, 16 bytes long.
 Data: <@&#233;"&#209;&#246;           > 40 E9 22 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024727CD7E00, 16 bytes long.
 Data: <&#248;W &#209;&#246;           > F8 57 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000024727CD7D10, 16 bytes long.
 Data: <&#216;W &#209;&#246;           > D8 57 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000024727CD7BD0, 16 bytes long.
 Data: <P  &#209;&#246;           > 50 04 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000024727CD7720, 16 bytes long.
 Data: <0  &#209;&#246;           > 30 04 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000024727CD75E0, 16 bytes long.
 Data: <&#224;  &#209;&#246;           > E0 02 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000024727CD7180, 16 bytes long.
 Data: <   &#209;&#246;           > 10 04 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000024727CD74F0, 16 bytes long.
 Data: <p  &#209;&#246;           > 70 04 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000024727CD7310, 16 bytes long.
 Data: < &#192; &#209;&#246;           > 18 C0 1D D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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