Task 38685167

Name test_593-GPUGRID_TEST_ATM_40STEP_20261023-23-40-RND4883_0
Workunit 31626648
Created 27 Oct 2026, 19:46:21 UTC
Sent 27 Oct 2026, 19:46:26 UTC
Report deadline 1 Nov 2026, 19:46:26 UTC
Received 28 Oct 2026, 2:02:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647027
Run time 1 hours 13 min 48 sec
CPU time 1 hours 10 min 37 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 663.40 MB
Peak swap size 12.86 GB
Peak disk usage 3.11 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
01:50:07 (10868): wrapper (7.9.26016): starting
01:50:07 (10868): 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
01:50:09 (10868): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:50:09 (10868): 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: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
03:01:11 (10868): C:/Windows/system32/cmd.exe exited; CPU time 4237.296875
03:01:11 (10868): 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: 55969965 bytes.
Dumping objects ->
{3835251} normal block at 0x00000222B68B0A00, 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 0x00000222B68B11E0, 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 0x00000222B68B14F0, 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 0x00000222B68B0BC0, 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 0x00000222B68B0920, 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 0x00000222B69A3FB0, 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 0x00000222B4D1DD60, 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 0x00000222B4CC77D0, 8 bytes long.
 Data: <  &#199;&#180;"   > 00 00 C7 B4 22 02 00 00 
{3834552} normal block at 0x00000222B4D1E990, 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 0x00000222B4CC7F00, 8 bytes long.
 Data: <&#192;*&#163;&#182;"   > C0 2A A3 B6 22 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000222B4CD2670, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000222B4CBE300, 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 0x00000222B4CD3980, 16 bytes long.
 Data: <hG&#205;&#180;"           > 68 47 CD B4 22 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000222B4CD4330, 16 bytes long.
 Data: <@G&#205;&#180;"           > 40 47 CD B4 22 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000222B4CCDAF0, 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 0x00000222B4CD41F0, 16 bytes long.
 Data: < G&#205;&#180;"           > 18 47 CD B4 22 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000222B4CD4240, 16 bytes long.
 Data: <&#240;F&#205;&#180;"           > F0 46 CD B4 22 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000222B4CD4150, 16 bytes long.
 Data: <&#200;F&#205;&#180;"           > C8 46 CD B4 22 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000222B4CD3D40, 16 bytes long.
 Data: <&#160;F&#205;&#180;"           > A0 46 CD B4 22 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000222B4CCC430, 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 0x00000222B4CD3610, 16 bytes long.
 Data: <&#216;[&#203;&#180;"           > D8 5B CB B4 22 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000222B4CCD5B0, 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 0x00000222B4CD4100, 16 bytes long.
 Data: <&#176;[&#203;&#180;"           > B0 5B CB B4 22 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000222B4CD41A0, 16 bytes long.
 Data: < [&#203;&#180;"           > 88 5B CB B4 22 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000222B4CD40B0, 16 bytes long.
 Data: <`[&#203;&#180;"           > 60 5B CB B4 22 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000222B4CD3520, 16 bytes long.
 Data: <8[&#203;&#180;"           > 38 5B CB B4 22 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000222B4CD3E30, 16 bytes long.
 Data: < [&#203;&#180;"           > 10 5B CB B4 22 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000222B4CD3840, 16 bytes long.
 Data: <&#232;Z&#203;&#180;"           > E8 5A CB B4 22 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000222B4CCDA90, 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 0x00000222B4CD4060, 16 bytes long.
 Data: <&#192;Z&#203;&#180;"           > C0 5A CB B4 22 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000222B4CB5AC0, 320 bytes long.
 Data: <`@&#205;&#180;"    &#218;&#204;&#180;"   > 60 40 CD B4 22 02 00 00 90 DA CC B4 22 02 00 00 
{270} normal block at 0x00000222B4CD3FC0, 16 bytes long.
 Data: < F&#205;&#180;"           > 80 46 CD B4 22 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000222B4CD4380, 16 bytes long.
 Data: <XF&#205;&#180;"           > 58 46 CD B4 22 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000222B4CCDF10, 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 0x00000222B4CD38E0, 16 bytes long.
 Data: <0F&#205;&#180;"           > 30 46 CD B4 22 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000222B4CCE3F0, 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 0x00000222B4CD3E80, 16 bytes long.
 Data: <xE&#205;&#180;"           > 78 45 CD B4 22 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000222B4CD3DE0, 16 bytes long.
 Data: <PE&#205;&#180;"           > 50 45 CD B4 22 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000222B4CD3AC0, 16 bytes long.
 Data: <(E&#205;&#180;"           > 28 45 CD B4 22 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000222B4CD3F20, 16 bytes long.
 Data: < E&#205;&#180;"           > 00 45 CD B4 22 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000222B4CD42E0, 16 bytes long.
 Data: <&#216;D&#205;&#180;"           > D8 44 CD B4 22 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000222B4CD3CA0, 16 bytes long.
 Data: <&#176;D&#205;&#180;"           > B0 44 CD B4 22 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000222B4CD3480, 16 bytes long.
 Data: <&#160;&#196;&#204;&#180;"           > A0 C4 CC B4 22 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000222B4CCC4A0, 40 bytes long.
 Data: < 4&#205;&#180;"   &#176;?&#154;&#182;"   > 80 34 CD B4 22 02 00 00 B0 3F 9A B6 22 02 00 00 
{256} normal block at 0x00000222B4CD4010, 16 bytes long.
 Data: < D&#205;&#180;"           > 90 44 CD B4 22 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000222B4CD3660, 16 bytes long.
 Data: <hD&#205;&#180;"           > 68 44 CD B4 22 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000222B4CCE210, 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 0x00000222B4CD39D0, 16 bytes long.
 Data: <@D&#205;&#180;"           > 40 44 CD B4 22 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000222B4CD4440, 992 bytes long.
 Data: <&#208;9&#205;&#180;"    &#226;&#204;&#180;"   > D0 39 CD B4 22 02 00 00 10 E2 CC B4 22 02 00 00 
{88} normal block at 0x00000222B4CCDEB0, 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 0x00000222B4CC7910, 16 bytes long.
 Data: <P&#195;&#204;&#180;"           > 50 C3 CC B4 22 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x00000222B4CCC350, 40 bytes long.
 Data: < y&#204;&#180;"   &#176;&#222;&#204;&#180;"   > 10 79 CC B4 22 02 00 00 B0 DE CC B4 22 02 00 00 
{65} normal block at 0x00000222B4CC7C30, 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 0x00000222B4CC76E0, 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 0x00000222B4CC8270, 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 0x00000222B4CC78C0, 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 0x00000222B4CC7690, 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 0x00000222B4CC7640, 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 0x00000222B4CC7BE0, 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 0x00000222B4CC8130, 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 0x00000222B4CC7960, 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 0x00000222B4CC83B0, 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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