Task 38649933

Name test_993-GPUGRID_TEST_ATM_4STEP_20261023-0-4-RND1440_1
Workunit 31592860
Created 23 Oct 2026, 22:22:57 UTC
Sent 24 Oct 2026, 4:50:30 UTC
Report deadline 29 Oct 2026, 4:50:30 UTC
Received 24 Oct 2026, 6:13:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630396
Run time 55 min 39 sec
CPU time 50 min
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,956.90 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 745.35 MB
Peak swap size 9.17 GB
Peak disk usage 3.87 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
07:21:12 (38768): wrapper (7.9.26016): starting
07:21:12 (38768): 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
07:21:15 (38768): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:21:15 (38768): 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\22\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\22\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
08:12:50 (38768): C:/Windows/system32/cmd.exe exited; CPU time 3000.500000
08:12:50 (38768): 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: 57946621 bytes.
Dumping objects ->
{3835467} normal block at 0x000001AD1AF65910, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835456} normal block at 0x000001AD1AF658A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835445} normal block at 0x000001AD1AF657C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835434} normal block at 0x000001AD1AF65830, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835423} normal block at 0x000001AD1AF656E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835392} normal block at 0x000001AD1CD14870, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835381} normal block at 0x000001AD1CD2E6B0, 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) : {3835378} normal block at 0x000001AD1AF5DF40, 8 bytes long.
 Data: <  &#238; &#173;   > 00 00 EE 1A AD 01 00 00 
{3834657} normal block at 0x000001AD1CD2DB00, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001AD1AF5E170, 8 bytes long.
 Data: <&#176;;&#246; &#173;   > B0 3B F6 1A AD 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001AD1AF60550, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001AD1AF553D0, 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 0x000001AD1AF65200, 16 bytes long.
 Data: < U&#246; &#173;           > 98 55 F6 1A AD 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001AD1AF64E90, 16 bytes long.
 Data: <pU&#246; &#173;           > 70 55 F6 1A AD 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001AD1AF5F380, 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 0x000001AD1AF64A30, 16 bytes long.
 Data: <HU&#246; &#173;           > 48 55 F6 1A AD 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001AD1AF648A0, 16 bytes long.
 Data: < U&#246; &#173;           > 20 55 F6 1A AD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001AD1AF648F0, 16 bytes long.
 Data: <&#248;T&#246; &#173;           > F8 54 F6 1A AD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001AD1AF64F30, 16 bytes long.
 Data: <&#208;T&#246; &#173;           > D0 54 F6 1A AD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001AD1AF65A60, 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 0x000001AD1AF64710, 16 bytes long.
 Data: < &#135;&#245; &#173;           > 98 87 F5 1A AD 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001AD1AF5F560, 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 0x000001AD1AF64EE0, 16 bytes long.
 Data: <p&#135;&#245; &#173;           > 70 87 F5 1A AD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001AD1AF643A0, 16 bytes long.
 Data: <H&#135;&#245; &#173;           > 48 87 F5 1A AD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001AD1AF64850, 16 bytes long.
 Data: < &#135;&#245; &#173;           > 20 87 F5 1A AD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001AD1AF65070, 16 bytes long.
 Data: <&#248;&#134;&#245; &#173;           > F8 86 F5 1A AD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001AD1AF65110, 16 bytes long.
 Data: <&#208;&#134;&#245; &#173;           > D0 86 F5 1A AD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001AD1AF64490, 16 bytes long.
 Data: <&#168;&#134;&#245; &#173;           > A8 86 F5 1A AD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001AD1AF5F200, 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 0x000001AD1AF64350, 16 bytes long.
 Data: < &#134;&#245; &#173;           > 80 86 F5 1A AD 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001AD1AF58680, 320 bytes long.
 Data: <PC&#246; &#173;    &#242;&#245; &#173;   > 50 43 F6 1A AD 01 00 00 00 F2 F5 1A AD 01 00 00 
{275} normal block at 0x000001AD1AF64800, 16 bytes long.
 Data: <&#176;T&#246; &#173;           > B0 54 F6 1A AD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001AD1AF646C0, 16 bytes long.
 Data: < T&#246; &#173;           > 88 54 F6 1A AD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001AD1AF5F9E0, 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 0x000001AD1AF64440, 16 bytes long.
 Data: <`T&#246; &#173;           > 60 54 F6 1A AD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001AD1AF5FC80, 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 0x000001AD1AF64530, 16 bytes long.
 Data: <&#168;S&#246; &#173;           > A8 53 F6 1A AD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001AD1AF647B0, 16 bytes long.
 Data: < S&#246; &#173;           > 80 53 F6 1A AD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001AD1AF64F80, 16 bytes long.
 Data: <XS&#246; &#173;           > 58 53 F6 1A AD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001AD1AF65020, 16 bytes long.
 Data: <0S&#246; &#173;           > 30 53 F6 1A AD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AD1AF64620, 16 bytes long.
 Data: < S&#246; &#173;           > 08 53 F6 1A AD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001AD1AF643F0, 16 bytes long.
 Data: <&#224;R&#246; &#173;           > E0 52 F6 1A AD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001AD1AF649E0, 16 bytes long.
 Data: < &#212;&#244; &#173;           > 10 D4 F4 1A AD 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001AD1AF4D410, 40 bytes long.
 Data: <&#224;I&#246; &#173;   pH&#209; &#173;   > E0 49 F6 1A AD 01 00 00 70 48 D1 1C AD 01 00 00 
{261} normal block at 0x000001AD1AF64940, 16 bytes long.
 Data: <&#192;R&#246; &#173;           > C0 52 F6 1A AD 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001AD1AF64580, 16 bytes long.
 Data: < R&#246; &#173;           > 98 52 F6 1A AD 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001AD1AF5F2C0, 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 0x000001AD1AF64760, 16 bytes long.
 Data: <pR&#246; &#173;           > 70 52 F6 1A AD 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001AD1AF65270, 992 bytes long.
 Data: <`G&#246; &#173;   &#192;&#242;&#245; &#173;   > 60 47 F6 1A AD 01 00 00 C0 F2 F5 1A AD 01 00 00 
{93} normal block at 0x000001AD1AF5FA40, 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 0x000001AD1AF5EDA0, 16 bytes long.
 Data: <&#192;&#229;&#244; &#173;           > C0 E5 F4 1A AD 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001AD1AF4E5C0, 40 bytes long.
 Data: <&#160;&#237;&#245; &#173;   @&#250;&#245; &#173;   > A0 ED F5 1A AD 01 00 00 40 FA F5 1A AD 01 00 00 
{70} normal block at 0x000001AD1AF5E7B0, 16 bytes long.
 Data: < &#234;&#233;&#244;&#247;           > 80 EA E9 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001AD1AF5EC10, 16 bytes long.
 Data: <@&#233;&#233;&#244;&#247;           > 40 E9 E9 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001AD1AF5E710, 16 bytes long.
 Data: <&#248;W&#230;&#244;&#247;           > F8 57 E6 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001AD1AF5DFE0, 16 bytes long.
 Data: <&#216;W&#230;&#244;&#247;           > D8 57 E6 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001AD1AF5E3F0, 16 bytes long.
 Data: <P &#230;&#244;&#247;           > 50 04 E6 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001AD1AF5DEF0, 16 bytes long.
 Data: <0 &#230;&#244;&#247;           > 30 04 E6 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001AD1AF5E440, 16 bytes long.
 Data: <&#224; &#230;&#244;&#247;           > E0 02 E6 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001AD1AF5E350, 16 bytes long.
 Data: <  &#230;&#244;&#247;           > 10 04 E6 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001AD1AF5E080, 16 bytes long.
 Data: <p &#230;&#244;&#247;           > 70 04 E6 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001AD1AF5E620, 16 bytes long.
 Data: < &#192;&#228;&#244;&#247;           > 18 C0 E4 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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