Task 38669976

Name test_503-GPUGRID_TEST_ATM_40STEP_20261023-10-40-RND5289_0
Workunit 31612264
Created 25 Oct 2026, 16:06:11 UTC
Sent 25 Oct 2026, 16:06:13 UTC
Report deadline 30 Oct 2026, 16:06:13 UTC
Received 25 Oct 2026, 16:45:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 429162
Run time 37 min 42 sec
CPU time 35 min 21 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 13,278.76 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 704.64 MB
Peak swap size 3.86 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
17:08:17 (7268): wrapper (7.9.26016): starting
17:08:17 (7268): 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
17:08:19 (7268): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:08:19 (7268): 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 'D:\ProgramData\BOINC\slots\4\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 'D:\ProgramData\BOINC\slots\4\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
17:44:33 (7268): C:/Windows/system32/cmd.exe exited; CPU time 2121.593750
17:44:33 (7268): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 36042276 bytes.
Dumping objects ->
{3835280} normal block at 0x00000255AFF51330, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835269} normal block at 0x00000255AFF51170, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x00000255AFF51410, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835247} normal block at 0x00000255AFF51250, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x00000255AFF51640, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835205} normal block at 0x00000255AFFFD890, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835194} normal block at 0x00000255AFFFF380, 85 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) : {3835191} normal block at 0x00000255AE4C7780, 8 bytes long.
 Data: <  G&#174;U   > 00 00 47 AE 55 02 00 00 
{3834566} normal block at 0x00000255AFFFF1A0, 85 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 0x00000255AE4C7DC0, 8 bytes long.
 Data: <0& &#176;U   > 30 26 0A B0 55 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000255AE4D29F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000255AE4BD4D0, 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 0x00000255AE4D4480, 16 bytes long.
 Data: <(PM&#174;U           > 28 50 4D AE 55 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000255AE4D3BC0, 16 bytes long.
 Data: < PM&#174;U           > 00 50 4D AE 55 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000255AE4CD400, 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 0x00000255AE4D4430, 16 bytes long.
 Data: <&#216;OM&#174;U           > D8 4F 4D AE 55 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000255AE4D3D00, 16 bytes long.
 Data: <&#176;OM&#174;U           > B0 4F 4D AE 55 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000255AE4D4340, 16 bytes long.
 Data: < OM&#174;U           > 88 4F 4D AE 55 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000255AE4D4520, 16 bytes long.
 Data: <`OM&#174;U           > 60 4F 4D AE 55 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000255AE4CDC10, 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 0x00000255AE4D39E0, 16 bytes long.
 Data: < &#191;K&#174;U           > 88 BF 4B AE 55 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000255AE4CCA40, 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 0x00000255AE4D3F80, 16 bytes long.
 Data: <`&#191;K&#174;U           > 60 BF 4B AE 55 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000255AE4D43E0, 16 bytes long.
 Data: <8&#191;K&#174;U           > 38 BF 4B AE 55 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000255AE4D4700, 16 bytes long.
 Data: < &#191;K&#174;U           > 10 BF 4B AE 55 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000255AE4D3940, 16 bytes long.
 Data: <&#232;&#190;K&#174;U           > E8 BE 4B AE 55 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000255AE4D3E90, 16 bytes long.
 Data: <&#192;&#190;K&#174;U           > C0 BE 4B AE 55 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000255AE4D4390, 16 bytes long.
 Data: < &#190;K&#174;U           > 98 BE 4B AE 55 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000255AE4CC8C0, 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 0x00000255AE4D4610, 16 bytes long.
 Data: <p&#190;K&#174;U           > 70 BE 4B AE 55 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000255AE4BBE70, 320 bytes long.
 Data: < FM&#174;U   &#192;&#200;L&#174;U   > 10 46 4D AE 55 02 00 00 C0 C8 4C AE 55 02 00 00 
{275} normal block at 0x00000255AE4D3DF0, 16 bytes long.
 Data: <@OM&#174;U           > 40 4F 4D AE 55 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000255AE4D47F0, 16 bytes long.
 Data: < OM&#174;U           > 18 4F 4D AE 55 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000255AE4CD040, 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 0x00000255AE4D3F30, 16 bytes long.
 Data: <&#240;NM&#174;U           > F0 4E 4D AE 55 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000255AE4CCFE0, 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 0x00000255AE4D3B70, 16 bytes long.
 Data: <8NM&#174;U           > 38 4E 4D AE 55 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000255AE4D3CB0, 16 bytes long.
 Data: < NM&#174;U           > 10 4E 4D AE 55 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000255AE4D42F0, 16 bytes long.
 Data: <&#232;MM&#174;U           > E8 4D 4D AE 55 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000255AE4D3B20, 16 bytes long.
 Data: <&#192;MM&#174;U           > C0 4D 4D AE 55 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000255AE4D3FD0, 16 bytes long.
 Data: < MM&#174;U           > 98 4D 4D AE 55 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000255AE4D3AD0, 16 bytes long.
 Data: <pMM&#174;U           > 70 4D 4D AE 55 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000255AE4D4840, 16 bytes long.
 Data: <P&#218;L&#174;U           > 50 DA 4C AE 55 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000255AE4CDA50, 40 bytes long.
 Data: <@HM&#174;U    &#216;&#255;&#175;U   > 40 48 4D AE 55 02 00 00 90 D8 FF AF 55 02 00 00 
{261} normal block at 0x00000255AE4D44D0, 16 bytes long.
 Data: <PMM&#174;U           > 50 4D 4D AE 55 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000255AE4D4110, 16 bytes long.
 Data: <(MM&#174;U           > 28 4D 4D AE 55 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000255AE4CC740, 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 0x00000255AE4D4570, 16 bytes long.
 Data: < MM&#174;U           > 00 4D 4D AE 55 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000255AE4D4D00, 992 bytes long.
 Data: <pEM&#174;U   @&#199;L&#174;U   > 70 45 4D AE 55 02 00 00 40 C7 4C AE 55 02 00 00 
{93} normal block at 0x00000255AE4CD100, 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 0x00000255AE4C8040, 16 bytes long.
 Data: <p&#217;L&#174;U           > 70 D9 4C AE 55 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000255AE4CD970, 40 bytes long.
 Data: <@ L&#174;U    &#209;L&#174;U   > 40 80 4C AE 55 02 00 00 00 D1 4C AE 55 02 00 00 
{70} normal block at 0x00000255AE4C84F0, 16 bytes long.
 Data: < &#234;&#221;}&#246;           > 80 EA DD 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000255AE4C8220, 16 bytes long.
 Data: <@&#233;&#221;}&#246;           > 40 E9 DD 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000255AE4C7910, 16 bytes long.
 Data: <&#248;W&#218;}&#246;           > F8 57 DA 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000255AE4C7870, 16 bytes long.
 Data: <&#216;W&#218;}&#246;           > D8 57 DA 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000255AE4C7EB0, 16 bytes long.
 Data: <P &#218;}&#246;           > 50 04 DA 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000255AE4C7E60, 16 bytes long.
 Data: <0 &#218;}&#246;           > 30 04 DA 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000255AE4C8310, 16 bytes long.
 Data: <&#224; &#218;}&#246;           > E0 02 DA 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000255AE4C8400, 16 bytes long.
 Data: <  &#218;}&#246;           > 10 04 DA 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000255AE4C7730, 16 bytes long.
 Data: <p &#218;}&#246;           > 70 04 DA 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000255AE4C8130, 16 bytes long.
 Data: < &#192;&#216;}&#246;           > 18 C0 D8 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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