Task 38684856

Name test_312-GPUGRID_TEST_ATM_40STEP_20261023-24-40-RND6398_0
Workunit 31626357
Created 27 Oct 2026, 18:17:57 UTC
Sent 27 Oct 2026, 18:18:03 UTC
Report deadline 1 Nov 2026, 18:18:03 UTC
Received 28 Oct 2026, 0:46:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647027
Run time 1 hours 13 min 27 sec
CPU time 1 hours 10 min 29 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,809.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 705.41 MB
Peak swap size 12.87 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
00:34:59 (12512): wrapper (7.9.26016): starting
00:34:59 (12512): 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
00:35:00 (12512): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:35:00 (12512): 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\24\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\24\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: Exiting with failure status due to previous errors
01:46:01 (12512): C:/Windows/system32/cmd.exe exited; CPU time 4229.890625
01:46:01 (12512): called boinc_finish(0)
0 bytes in 0 Free Blocks.
546 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: 55909585 bytes.
Dumping objects ->
{3835251} normal block at 0x000001AA0FF30DF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x000001AA0FF307D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x000001AA0FF31250, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835218} normal block at 0x000001AA0FF30CA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x000001AA0FF30FB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835176} normal block at 0x000001AA10024130, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x000001AA0E52DB90, 145 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) : {3835162} normal block at 0x000001AA0E4D7BD0, 8 bytes long.
 Data: <  J &#170;   > 00 00 4A 0E AA 01 00 00 
{3834552} normal block at 0x000001AA0E52EF10, 145 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000001AA0E4D76D0, 8 bytes long.
 Data: <PJ  &#170;   > 50 4A 08 10 AA 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001AA0E4DD160, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001AA0E4CD970, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001AA0E4E5690, 16 bytes long.
 Data: < aN &#170;           > 08 61 4E 0E AA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001AA0E4E50F0, 16 bytes long.
 Data: <&#224;`N &#170;           > E0 60 4E 0E AA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001AA0E4DDBC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001AA0E4E55A0, 16 bytes long.
 Data: <&#184;`N &#170;           > B8 60 4E 0E AA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001AA0E4E5410, 16 bytes long.
 Data: < `N &#170;           > 90 60 4E 0E AA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001AA0E4E5190, 16 bytes long.
 Data: <h`N &#170;           > 68 60 4E 0E AA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001AA0E4E51E0, 16 bytes long.
 Data: <@`N &#170;           > 40 60 4E 0E AA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001AA0E4DC4B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001AA0E4E5BE0, 16 bytes long.
 Data: <&#200;&#179;L &#170;           > C8 B3 4C 0E AA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001AA0E4DD9E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001AA0E4E5CD0, 16 bytes long.
 Data: <&#160;&#179;L &#170;           > A0 B3 4C 0E AA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001AA0E4E5C80, 16 bytes long.
 Data: <x&#179;L &#170;           > 78 B3 4C 0E AA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001AA0E4E5640, 16 bytes long.
 Data: <P&#179;L &#170;           > 50 B3 4C 0E AA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001AA0E4E5280, 16 bytes long.
 Data: <(&#179;L &#170;           > 28 B3 4C 0E AA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001AA0E4E59B0, 16 bytes long.
 Data: < &#179;L &#170;           > 00 B3 4C 0E AA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001AA0E4E5B90, 16 bytes long.
 Data: <&#216;&#178;L &#170;           > D8 B2 4C 0E AA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001AA0E4DD320, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001AA0E4E5B40, 16 bytes long.
 Data: <&#176;&#178;L &#170;           > B0 B2 4C 0E AA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001AA0E4CB2B0, 320 bytes long.
 Data: <@[N &#170;    &#211;M &#170;   > 40 5B 4E 0E AA 01 00 00 20 D3 4D 0E AA 01 00 00 
{270} normal block at 0x000001AA0E4E5230, 16 bytes long.
 Data: < `N &#170;           > 20 60 4E 0E AA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001AA0E4E4F60, 16 bytes long.
 Data: <&#248;_N &#170;           > F8 5F 4E 0E AA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001AA0E4DD7A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001AA0E4E5910, 16 bytes long.
 Data: <&#208;_N &#170;           > D0 5F 4E 0E AA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AA0E4DD3E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001AA0E4E5550, 16 bytes long.
 Data: < _N &#170;           > 18 5F 4E 0E AA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AA0E4E58C0, 16 bytes long.
 Data: <&#240;^N &#170;           > F0 5E 4E 0E AA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001AA0E4E4F10, 16 bytes long.
 Data: <&#200;^N &#170;           > C8 5E 4E 0E AA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001AA0E4E5870, 16 bytes long.
 Data: <&#160;^N &#170;           > A0 5E 4E 0E AA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001AA0E4E53C0, 16 bytes long.
 Data: <x^N &#170;           > 78 5E 4E 0E AA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001AA0E4E5000, 16 bytes long.
 Data: <P^N &#170;           > 50 5E 4E 0E AA 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001AA0E4E5D20, 16 bytes long.
 Data: <&#208;&#195;M &#170;           > D0 C3 4D 0E AA 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001AA0E4DC3D0, 40 bytes long.
 Data: < ]N &#170;   0A  &#170;   > 20 5D 4E 0E AA 01 00 00 30 41 02 10 AA 01 00 00 
{256} normal block at 0x000001AA0E4E5780, 16 bytes long.
 Data: <0^N &#170;           > 30 5E 4E 0E AA 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001AA0E4E5500, 16 bytes long.
 Data: < ^N &#170;           > 08 5E 4E 0E AA 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001AA0E4DDA40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001AA0E4E55F0, 16 bytes long.
 Data: <&#224;]N &#170;           > E0 5D 4E 0E AA 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001AA0E4E5DE0, 992 bytes long.
 Data: <&#240;UN &#170;   @&#218;M &#170;   > F0 55 4E 0E AA 01 00 00 40 DA 4D 0E AA 01 00 00 
{88} normal block at 0x000001AA0E4DD740, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001AA0E4D74A0, 16 bytes long.
 Data: < &#197;M &#170;           > 90 C5 4D 0E AA 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001AA0E4DC590, 40 bytes long.
 Data: <&#160;tM &#170;   @&#215;M &#170;   > A0 74 4D 0E AA 01 00 00 40 D7 4D 0E AA 01 00 00 
{65} normal block at 0x000001AA0E4D7FE0, 16 bytes long.
 Data: < &#234;&#244;&#181;&#246;           > 80 EA F4 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001AA0E4D7450, 16 bytes long.
 Data: <@&#233;&#244;&#181;&#246;           > 40 E9 F4 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001AA0E4D7B80, 16 bytes long.
 Data: <&#248;W&#241;&#181;&#246;           > F8 57 F1 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001AA0E4D7360, 16 bytes long.
 Data: <&#216;W&#241;&#181;&#246;           > D8 57 F1 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001AA0E4D78B0, 16 bytes long.
 Data: <P &#241;&#181;&#246;           > 50 04 F1 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001AA0E4D73B0, 16 bytes long.
 Data: <0 &#241;&#181;&#246;           > 30 04 F1 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001AA0E4D75E0, 16 bytes long.
 Data: <&#224; &#241;&#181;&#246;           > E0 02 F1 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001AA0E4D7680, 16 bytes long.
 Data: <  &#241;&#181;&#246;           > 10 04 F1 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001AA0E4D7AE0, 16 bytes long.
 Data: <p &#241;&#181;&#246;           > 70 04 F1 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001AA0E4D7F90, 16 bytes long.
 Data: < &#192;&#239;&#181;&#246;           > 18 C0 EF B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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