Task 38663571

Name test_216-GPUGRID_TEST_ATM_40STEP_20261023-10-40-RND6307_0
Workunit 31606775
Created 24 Oct 2026, 22:16:14 UTC
Sent 24 Oct 2026, 22:16:19 UTC
Report deadline 29 Oct 2026, 22:16:19 UTC
Received 24 Oct 2026, 23:53:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625378
Run time 1 hours 20 min 9 sec
CPU time 1 hours 12 min 1 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 14,564.90 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 753.89 MB
Peak swap size 12.92 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
16:35:26 (26792): wrapper (7.9.26016): starting
16:35:26 (26792): 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
16:35:27 (26792): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:35:27 (26792): 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
17:52:10 (26792): C:/Windows/system32/cmd.exe exited; CPU time 4321.953125
17:52:10 (26792): called boinc_finish(0)
0 bytes in 0 Free Blocks.
496 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: 82164015 bytes.
Dumping objects ->
{3835871} normal block at 0x000001E0FDBE5410, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835860} normal block at 0x000001E0FBD75870, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835849} normal block at 0x000001E0FBD756B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835838} normal block at 0x000001E0FBD75560, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835827} normal block at 0x000001E0FBD75640, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835796} normal block at 0x000001E0FDB88D20, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835785} normal block at 0x000001E0FBD9AE30, 120 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) : {3835782} normal block at 0x000001E0FBD6E430, 8 bytes long.
 Data: <  '&#252;&#224;   > 00 00 27 FC E0 01 00 00 
{3834849} normal block at 0x000001E0FBD9ACB0, 120 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833971} normal block at 0x000001E0FBD6DCB0, 8 bytes long.
 Data: <&#176;&#227;&#169;&#253;&#224;   > B0 E3 A9 FD E0 01 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001E0FBD71F70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001E0FBD67600, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x000001E0FBD77080, 16 bytes long.
 Data: <&#168;w&#215;&#251;&#224;           > A8 77 D7 FB E0 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001E0FBD77260, 16 bytes long.
 Data: < w&#215;&#251;&#224;           > 80 77 D7 FB E0 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001E0FBD70CA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x000001E0FBD77030, 16 bytes long.
 Data: <Xw&#215;&#251;&#224;           > 58 77 D7 FB E0 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E0FBD76B80, 16 bytes long.
 Data: <0w&#215;&#251;&#224;           > 30 77 D7 FB E0 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E0FBD76B30, 16 bytes long.
 Data: < w&#215;&#251;&#224;           > 08 77 D7 FB E0 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E0FBD76FE0, 16 bytes long.
 Data: <&#224;v&#215;&#251;&#224;           > E0 76 D7 FB E0 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E0FBD75950, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x000001E0FBD76680, 16 bytes long.
 Data: <x`&#215;&#251;&#224;           > 78 60 D7 FB E0 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E0FBD700A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x000001E0FBD76810, 16 bytes long.
 Data: <P`&#215;&#251;&#224;           > 50 60 D7 FB E0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E0FBD76E00, 16 bytes long.
 Data: <(`&#215;&#251;&#224;           > 28 60 D7 FB E0 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E0FBD76EF0, 16 bytes long.
 Data: < `&#215;&#251;&#224;           > 00 60 D7 FB E0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E0FBD76EA0, 16 bytes long.
 Data: <&#216;_&#215;&#251;&#224;           > D8 5F D7 FB E0 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E0FBD76AE0, 16 bytes long.
 Data: <&#176;_&#215;&#251;&#224;           > B0 5F D7 FB E0 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E0FBD770D0, 16 bytes long.
 Data: < _&#215;&#251;&#224;           > 88 5F D7 FB E0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E0FBD701C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x000001E0FBD76590, 16 bytes long.
 Data: <`_&#215;&#251;&#224;           > 60 5F D7 FB E0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E0FBD75F60, 320 bytes long.
 Data: < e&#215;&#251;&#224;   &#192; &#215;&#251;&#224;   > 90 65 D7 FB E0 01 00 00 C0 01 D7 FB E0 01 00 00 
{281} normal block at 0x000001E0FBD77120, 16 bytes long.
 Data: <&#192;v&#215;&#251;&#224;           > C0 76 D7 FB E0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E0FBD769F0, 16 bytes long.
 Data: < v&#215;&#251;&#224;           > 98 76 D7 FB E0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E0FBD70100, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x000001E0FBD76DB0, 16 bytes long.
 Data: <pv&#215;&#251;&#224;           > 70 76 D7 FB E0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E0FBD70BE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x000001E0FBD76F90, 16 bytes long.
 Data: <&#184;u&#215;&#251;&#224;           > B8 75 D7 FB E0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E0FBD76D60, 16 bytes long.
 Data: < u&#215;&#251;&#224;           > 90 75 D7 FB E0 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E0FBD76540, 16 bytes long.
 Data: <hu&#215;&#251;&#224;           > 68 75 D7 FB E0 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E0FBD76A90, 16 bytes long.
 Data: <@u&#215;&#251;&#224;           > 40 75 D7 FB E0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E0FBD764F0, 16 bytes long.
 Data: < u&#215;&#251;&#224;           > 18 75 D7 FB E0 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E0FBD764A0, 16 bytes long.
 Data: <&#240;t&#215;&#251;&#224;           > F0 74 D7 FB E0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E0FBD76450, 16 bytes long.
 Data: <&#160;Z&#215;&#251;&#224;           > A0 5A D7 FB E0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E0FBD75AA0, 40 bytes long.
 Data: <Pd&#215;&#251;&#224;     &#184;&#253;&#224;   > 50 64 D7 FB E0 01 00 00 20 8D B8 FD E0 01 00 00 
{267} normal block at 0x000001E0FBD76400, 16 bytes long.
 Data: <&#208;t&#215;&#251;&#224;           > D0 74 D7 FB E0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E0FBD76CC0, 16 bytes long.
 Data: <&#168;t&#215;&#251;&#224;           > A8 74 D7 FB E0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E0FBD6FF20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x000001E0FBD76D10, 16 bytes long.
 Data: < t&#215;&#251;&#224;           > 80 74 D7 FB E0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E0FBD77480, 992 bytes long.
 Data: < m&#215;&#251;&#224;    &#255;&#214;&#251;&#224;   > 10 6D D7 FB E0 01 00 00 20 FF D6 FB E0 01 00 00 
{99} normal block at 0x000001E0FBD70700, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x000001E0FBD6E3E0, 16 bytes long.
 Data: <  &#214;&#251;&#224;           > 20 07 D6 FB E0 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x000001E0FBD60720, 40 bytes long.
 Data: <&#224;&#227;&#214;&#251;&#224;     &#215;&#251;&#224;   > E0 E3 D6 FB E0 01 00 00 00 07 D7 FB E0 01 00 00 
{76} normal block at 0x000001E0FBD6DE40, 16 bytes long.
 Data: < &#234;&#135;>&#247;           > 80 EA 87 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001E0FBD6E4D0, 16 bytes long.
 Data: <@&#233;&#135;>&#247;           > 40 E9 87 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001E0FBD6E250, 16 bytes long.
 Data: <&#248;W&#132;>&#247;           > F8 57 84 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001E0FBD6E1B0, 16 bytes long.
 Data: <&#216;W&#132;>&#247;           > D8 57 84 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001E0FBD6E110, 16 bytes long.
 Data: <P &#132;>&#247;           > 50 04 84 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001E0FBD6DC60, 16 bytes long.
 Data: <0 &#132;>&#247;           > 30 04 84 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E0FBD6DDF0, 16 bytes long.
 Data: <&#224; &#132;>&#247;           > E0 02 84 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E0FBD6E2F0, 16 bytes long.
 Data: <  &#132;>&#247;           > 10 04 84 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E0FBD6E020, 16 bytes long.
 Data: <p &#132;>&#247;           > 70 04 84 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E0FBD6DD50, 16 bytes long.
 Data: < &#192;&#130;>&#247;           > 18 C0 82 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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