Task 38659250

Name test_1327-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND4591_0
Workunit 31602802
Created 24 Oct 2026, 13:20:34 UTC
Sent 24 Oct 2026, 14:59:22 UTC
Report deadline 29 Oct 2026, 14:59:22 UTC
Received 24 Oct 2026, 15:51:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618954
Run time 50 min 22 sec
CPU time 50 min 22 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 712.92 MB
Peak swap size 18.91 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.2.5</core_client_version>
<![CDATA[
<stderr_txt>
17:05:43 (4688): wrapper (7.9.26016): starting
17:05:43 (4688): 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
17:05:45 (4688): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:05:45 (4688): 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
17:50:37 (4688): C:/Windows/system32/cmd.exe exited; CPU time 3022.468750
17:50:37 (4688): 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: 73758421 bytes.
Dumping objects ->
{3835226} normal block at 0x000002864537A020, 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 0x0000028645379610, 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 0x00000286453794C0, 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 0x0000028645379FB0, 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 0x0000028645379A70, 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 0x000002864705D2D0, 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 0x00000286471E7D90, 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 0x0000028645353D00, 8 bytes long.
 Data: <  %E&#134;   > 00 00 25 45 86 02 00 00 
{3834534} normal block at 0x00000286471E7300, 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 0x0000028645353990, 8 bytes long.
 Data: <P&#208;BE&#134;   > 50 D0 42 45 86 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000002864533D5B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000286453348B0, 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 0x0000028645353300, 16 bytes long.
 Data: <xo5E&#134;           > 78 6F 35 45 86 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000028645353260, 16 bytes long.
 Data: <Po5E&#134;           > 50 6F 35 45 86 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000028645349030, 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 0x0000028645354110, 16 bytes long.
 Data: <(o5E&#134;           > 28 6F 35 45 86 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000286453540C0, 16 bytes long.
 Data: < o5E&#134;           > 00 6F 35 45 86 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000028645353BC0, 16 bytes long.
 Data: <&#216;n5E&#134;           > D8 6E 35 45 86 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000028645353A30, 16 bytes long.
 Data: <&#176;n5E&#134;           > B0 6E 35 45 86 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000028645351990, 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 0x00000286453539E0, 16 bytes long.
 Data: <HH3E&#134;           > 48 48 33 45 86 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028645349510, 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 0x0000028645353940, 16 bytes long.
 Data: < H3E&#134;           > 20 48 33 45 86 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000286453533A0, 16 bytes long.
 Data: <&#248;G3E&#134;           > F8 47 33 45 86 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000286453538F0, 16 bytes long.
 Data: <&#208;G3E&#134;           > D0 47 33 45 86 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000028645354070, 16 bytes long.
 Data: <&#168;G3E&#134;           > A8 47 33 45 86 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000028645354020, 16 bytes long.
 Data: < G3E&#134;           > 80 47 33 45 86 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000028645353F30, 16 bytes long.
 Data: <XG3E&#134;           > 58 47 33 45 86 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000028645348F70, 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 0x0000028645353E40, 16 bytes long.
 Data: <0G3E&#134;           > 30 47 33 45 86 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000028645334730, 320 bytes long.
 Data: <@>5E&#134;   p 4E&#134;   > 40 3E 35 45 86 02 00 00 70 8F 34 45 86 02 00 00 
{270} normal block at 0x0000028645353710, 16 bytes long.
 Data: < n5E&#134;           > 90 6E 35 45 86 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000028645353850, 16 bytes long.
 Data: <hn5E&#134;           > 68 6E 35 45 86 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000286453490F0, 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 0x0000028645353C60, 16 bytes long.
 Data: <@n5E&#134;           > 40 6E 35 45 86 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000028645349390, 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 0x00000286453538A0, 16 bytes long.
 Data: < m5E&#134;           > 88 6D 35 45 86 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000028645353EE0, 16 bytes long.
 Data: <`m5E&#134;           > 60 6D 35 45 86 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000028645353670, 16 bytes long.
 Data: <8m5E&#134;           > 38 6D 35 45 86 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000028645353620, 16 bytes long.
 Data: < m5E&#134;           > 10 6D 35 45 86 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000028645353E90, 16 bytes long.
 Data: <&#232;l5E&#134;           > E8 6C 35 45 86 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000286453535D0, 16 bytes long.
 Data: <&#192;l5E&#134;           > C0 6C 35 45 86 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000028645353530, 16 bytes long.
 Data: <  5E&#134;           > 00 1A 35 45 86 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000028645351A00, 40 bytes long.
 Data: <055E&#134;   &#208;&#210; G&#134;   > 30 35 35 45 86 02 00 00 D0 D2 05 47 86 02 00 00 
{256} normal block at 0x00000286453541B0, 16 bytes long.
 Data: <&#160;l5E&#134;           > A0 6C 35 45 86 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000028645353B70, 16 bytes long.
 Data: <xl5E&#134;           > 78 6C 35 45 86 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000028645349C90, 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 0x0000028645353DF0, 16 bytes long.
 Data: <Pl5E&#134;           > 50 6C 35 45 86 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000028645356C50, 992 bytes long.
 Data: <&#240;=5E&#134;    &#156;4E&#134;   > F0 3D 35 45 86 02 00 00 90 9C 34 45 86 02 00 00 
{88} normal block at 0x0000028645349B10, 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 0x0000028645353440, 16 bytes long.
 Data: <P 5E&#134;           > 50 1B 35 45 86 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000028645351B50, 40 bytes long.
 Data: <@45E&#134;    &#155;4E&#134;   > 40 34 35 45 86 02 00 00 10 9B 34 45 86 02 00 00 
{65} normal block at 0x0000028645348B50, 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 0x00000286453486F0, 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 0x0000028645348650, 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 0x00000286453485B0, 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 0x0000028645348560, 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 0x0000028645348510, 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 0x00000286453484C0, 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 0x00000286453489C0, 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 0x0000028645348A10, 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 0x0000028645348600, 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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