Task 38683770

Name test_855-GPUGRID_TEST_ATM_40STEP_20261023-24-40-RND6200_0
Workunit 31625316
Created 27 Oct 2026, 13:15:34 UTC
Sent 27 Oct 2026, 13:15:41 UTC
Report deadline 1 Nov 2026, 13:15:41 UTC
Received 27 Oct 2026, 14:35:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629467
Run time 1 hours 19 min 17 sec
CPU time 1 hours 9 min 23 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 8,189.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 671.66 MB
Peak swap size 5.24 GB
Peak disk usage 4.05 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
06:19:33 (13016): wrapper (7.9.26016): starting
06:19:33 (13016): 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
06:19:37 (13016): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:19:37 (13016): 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\12\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\12\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
07:35:11 (13016): C:/Windows/system32/cmd.exe exited; CPU time 4163.375000
07:35:11 (13016): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 80401823 bytes.
Dumping objects ->
{3835230} normal block at 0x000002572C08CD90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835219} normal block at 0x000002572A535280, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x000002572A5353D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835197} normal block at 0x000002572A534F70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x000002572A535360, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835155} normal block at 0x000002572C0D5650, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835144} normal block at 0x000002572A58D380, 141 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) : {3835141} normal block at 0x000002572A52F200, 8 bytes long.
 Data: <  &#159;*W   > 00 00 9F 2A 57 02 00 00 
{3834541} normal block at 0x000002572A58E080, 141 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 0x000002572A52FAC0, 8 bytes long.
 Data: <&#208;T ,W   > D0 54 13 2C 57 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002572A52E400, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002572A526E60, 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 0x000002572A536D30, 16 bytes long.
 Data: < \S*W           > 98 5C 53 2A 57 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002572A5364C0, 16 bytes long.
 Data: <p\S*W           > 70 5C 53 2A 57 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002572A530270, 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 0x000002572A536240, 16 bytes long.
 Data: <H\S*W           > 48 5C 53 2A 57 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002572A5362E0, 16 bytes long.
 Data: < \S*W           > 20 5C 53 2A 57 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002572A535E80, 16 bytes long.
 Data: <&#248;[S*W           > F8 5B 53 2A 57 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002572A536CE0, 16 bytes long.
 Data: <&#208;[S*W           > D0 5B 53 2A 57 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002572A5354B0, 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 0x000002572A536150, 16 bytes long.
 Data: <&#248;&#245;Q*W           > F8 F5 51 2A 57 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002572A530210, 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 0x000002572A536600, 16 bytes long.
 Data: <&#208;&#245;Q*W           > D0 F5 51 2A 57 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002572A536C90, 16 bytes long.
 Data: <&#168;&#245;Q*W           > A8 F5 51 2A 57 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002572A536420, 16 bytes long.
 Data: < &#245;Q*W           > 80 F5 51 2A 57 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002572A5366A0, 16 bytes long.
 Data: <X&#245;Q*W           > 58 F5 51 2A 57 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002572A536BF0, 16 bytes long.
 Data: <0&#245;Q*W           > 30 F5 51 2A 57 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002572A5360B0, 16 bytes long.
 Data: < &#245;Q*W           > 08 F5 51 2A 57 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002572A530870, 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 0x000002572A536060, 16 bytes long.
 Data: <&#224;&#244;Q*W           > E0 F4 51 2A 57 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002572A51F4E0, 320 bytes long.
 Data: <``S*W   p S*W   > 60 60 53 2A 57 02 00 00 70 08 53 2A 57 02 00 00 
{275} normal block at 0x000002572A536010, 16 bytes long.
 Data: <&#176;[S*W           > B0 5B 53 2A 57 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002572A5361F0, 16 bytes long.
 Data: < [S*W           > 88 5B 53 2A 57 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002572A530450, 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 0x000002572A536100, 16 bytes long.
 Data: <`[S*W           > 60 5B 53 2A 57 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002572A52FEB0, 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 0x000002572A536C40, 16 bytes long.
 Data: <&#168;ZS*W           > A8 5A 53 2A 57 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002572A5367E0, 16 bytes long.
 Data: < ZS*W           > 80 5A 53 2A 57 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002572A5363D0, 16 bytes long.
 Data: <XZS*W           > 58 5A 53 2A 57 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002572A536B00, 16 bytes long.
 Data: <0ZS*W           > 30 5A 53 2A 57 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002572A536650, 16 bytes long.
 Data: < ZS*W           > 08 5A 53 2A 57 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002572A52F570, 16 bytes long.
 Data: <&#224;YS*W           > E0 59 53 2A 57 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002572A52F0C0, 16 bytes long.
 Data: <&#192;PS*W           > C0 50 53 2A 57 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002572A5350C0, 40 bytes long.
 Data: <&#192;&#240;R*W   PV ,W   > C0 F0 52 2A 57 02 00 00 50 56 0D 2C 57 02 00 00 
{261} normal block at 0x000002572A52EFD0, 16 bytes long.
 Data: <&#192;YS*W           > C0 59 53 2A 57 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002572A52EF30, 16 bytes long.
 Data: < YS*W           > 98 59 53 2A 57 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002572A5302D0, 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 0x000002572A52EEE0, 16 bytes long.
 Data: <pYS*W           > 70 59 53 2A 57 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002572A535970, 992 bytes long.
 Data: <&#224;&#238;R*W   &#208; S*W   > E0 EE 52 2A 57 02 00 00 D0 02 53 2A 57 02 00 00 
{93} normal block at 0x000002572A530090, 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 0x000002572A52F480, 16 bytes long.
 Data: < &#232;Q*W           > 90 E8 51 2A 57 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002572A51E890, 40 bytes long.
 Data: < &#244;R*W     S*W   > 80 F4 52 2A 57 02 00 00 90 00 53 2A 57 02 00 00 
{70} normal block at 0x000002572A52F070, 16 bytes long.
 Data: < &#234;  &#247;           > 80 EA 00 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002572A52F890, 16 bytes long.
 Data: <@&#233;  &#247;           > 40 E9 00 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002572A52F7A0, 16 bytes long.
 Data: <&#248;W&#253; &#247;           > F8 57 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002572A52FA20, 16 bytes long.
 Data: <&#216;W&#253; &#247;           > D8 57 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002572A52FBB0, 16 bytes long.
 Data: <P &#253; &#247;           > 50 04 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002572A52EE90, 16 bytes long.
 Data: <0 &#253; &#247;           > 30 04 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002572A52F020, 16 bytes long.
 Data: <&#224; &#253; &#247;           > E0 02 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002572A52F3E0, 16 bytes long.
 Data: <  &#253; &#247;           > 10 04 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002572A52F340, 16 bytes long.
 Data: <p &#253; &#247;           > 70 04 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002572A52F750, 16 bytes long.
 Data: < &#192;&#251; &#247;           > 18 C0 FB 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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