Task 38661787

Name test_581-GPUGRID_TEST_ATM_40STEP_20261023-8-40-RND3939_0
Workunit 31605173
Created 24 Oct 2026, 16:19:51 UTC
Sent 24 Oct 2026, 16:33:28 UTC
Report deadline 29 Oct 2026, 16:33:28 UTC
Received 24 Oct 2026, 18:25:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618954
Run time 1 hours 16 min 18 sec
CPU time 1 hours 16 min 18 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 12,741.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 716.88 MB
Peak swap size 18.91 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.5</core_client_version>
<![CDATA[
<stderr_txt>
18:38:57 (1772): wrapper (7.9.26016): starting
18:38:57 (1772): 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
18:38:59 (1772): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:38:59 (1772): 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\183\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\183\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
19:31:34 (1772): C:/Windows/system32/cmd.exe exited; CPU time 4578.343750
19:31:34 (1772): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 86307355 bytes.
Dumping objects ->
{3835226} normal block at 0x0000020D1CECBB10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835215} normal block at 0x0000020D1CECB330, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x0000020D1CECAFB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835193} normal block at 0x0000020D1CECBCD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x0000020D1CECBC60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835151} normal block at 0x0000020D1ED1A7A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835140} normal block at 0x0000020D1CEFFF00, 140 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) : {3835137} normal block at 0x0000020D1CEA86C0, 8 bytes long.
 Data: <  &#226;     > 00 00 E2 1C 0D 02 00 00 
{3834534} normal block at 0x0000020D1CF004B0, 140 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 0x0000020D1CEA8670, 8 bytes long.
 Data: <&#224;&#221;&#247;     > E0 DD F7 1C 0D 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000020D1CE8E3F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020D1CE893B0, 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 0x0000020D1CEA8300, 16 bytes long.
 Data: < |&#234;             > 18 7C EA 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020D1CEA4D10, 16 bytes long.
 Data: <&#240;{&#234;             > F0 7B EA 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020D1CE9A3C0, 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 0x0000020D1CEA4CC0, 16 bytes long.
 Data: <&#200;{&#234;             > C8 7B EA 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020D1CEA49A0, 16 bytes long.
 Data: <&#160;{&#234;             > A0 7B EA 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020D1CEA48B0, 16 bytes long.
 Data: <x{&#234;             > 78 7B EA 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020D1CEA4810, 16 bytes long.
 Data: <P{&#234;             > 50 7B EA 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020D1CEA27E0, 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 0x0000020D1CEA4770, 16 bytes long.
 Data: <HH&#232;             > 48 48 E8 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020D1CE9A1E0, 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 0x0000020D1CEA46D0, 16 bytes long.
 Data: < H&#232;             > 20 48 E8 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020D1CEA4B80, 16 bytes long.
 Data: <&#248;G&#232;             > F8 47 E8 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020D1CEA4B30, 16 bytes long.
 Data: <&#208;G&#232;             > D0 47 E8 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020D1CEA4540, 16 bytes long.
 Data: <&#168;G&#232;             > A8 47 E8 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020D1CEA43B0, 16 bytes long.
 Data: < G&#232;             > 80 47 E8 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020D1CEA45E0, 16 bytes long.
 Data: <XG&#232;             > 58 47 E8 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020D1CE9A7E0, 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 0x0000020D1CEA4360, 16 bytes long.
 Data: <0G&#232;             > 30 47 E8 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020D1CE84730, 320 bytes long.
 Data: <`C&#234;     &#224;&#167;&#233;     > 60 43 EA 1C 0D 02 00 00 E0 A7 E9 1C 0D 02 00 00 
{270} normal block at 0x0000020D1CEA4310, 16 bytes long.
 Data: <0{&#234;             > 30 7B EA 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020D1CEA40E0, 16 bytes long.
 Data: < {&#234;             > 08 7B EA 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020D1CE99E80, 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 0x0000020D1CEA4A90, 16 bytes long.
 Data: <&#224;z&#234;             > E0 7A EA 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020D1CE9A0C0, 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 0x0000020D1CEA4900, 16 bytes long.
 Data: <(z&#234;             > 28 7A EA 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020D1CEA4270, 16 bytes long.
 Data: < z&#234;             > 00 7A EA 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020D1CEA4220, 16 bytes long.
 Data: <&#216;y&#234;             > D8 79 EA 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020D1CEA4720, 16 bytes long.
 Data: <&#176;y&#234;             > B0 79 EA 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020D1CEA4180, 16 bytes long.
 Data: < y&#234;             > 88 79 EA 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020D1CEA4090, 16 bytes long.
 Data: <`y&#234;             > 60 79 EA 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020D1CEA4040, 16 bytes long.
 Data: <0"&#234;             > 30 22 EA 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020D1CEA2230, 40 bytes long.
 Data: <@@&#234;     &#160;&#167;&#209;     > 40 40 EA 1C 0D 02 00 00 A0 A7 D1 1E 0D 02 00 00 
{256} normal block at 0x0000020D1CEA3F00, 16 bytes long.
 Data: <@y&#234;             > 40 79 EA 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000020D1CEA49F0, 16 bytes long.
 Data: < y&#234;             > 18 79 EA 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000020D1CE99FA0, 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 0x0000020D1CEA4680, 16 bytes long.
 Data: <&#240;x&#234;             > F0 78 EA 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000020D1CEA78F0, 992 bytes long.
 Data: < F&#234;     &#160;&#159;&#233;     > 80 46 EA 1C 0D 02 00 00 A0 9F E9 1C 0D 02 00 00 
{88} normal block at 0x0000020D1CE9A420, 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 0x0000020D1CEA4950, 16 bytes long.
 Data: <&#240;#&#234;             > F0 23 EA 1C 0D 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000020D1CEA23F0, 40 bytes long.
 Data: <PI&#234;      &#164;&#233;     > 50 49 EA 1C 0D 02 00 00 20 A4 E9 1C 0D 02 00 00 
{65} normal block at 0x0000020D1CEA4DB0, 16 bytes long.
 Data: < &#234;SE&#246;           > 80 EA 53 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020D1CEA4AE0, 16 bytes long.
 Data: <@&#233;SE&#246;           > 40 E9 53 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020D1CE98350, 16 bytes long.
 Data: <&#248;WPE&#246;           > F8 57 50 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020D1CE98210, 16 bytes long.
 Data: <&#216;WPE&#246;           > D8 57 50 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020D1CE98490, 16 bytes long.
 Data: <P PE&#246;           > 50 04 50 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020D1CE980D0, 16 bytes long.
 Data: <0 PE&#246;           > 30 04 50 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000020D1CE97DB0, 16 bytes long.
 Data: <&#224; PE&#246;           > E0 02 50 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000020D1CE97E50, 16 bytes long.
 Data: <  PE&#246;           > 10 04 50 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000020D1CE97B80, 16 bytes long.
 Data: <p PE&#246;           > 70 04 50 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000020D1CE97CC0, 16 bytes long.
 Data: < &#192;NE&#246;           > 18 C0 4E 45 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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