Task 38602540

Name BACE_A07_A26_r0_4-QUICO_ATM_GAFF2_NAGL_BACE-4-6-RND9168_0
Workunit 31556934
Created 10 Apr 2026, 3:21:12 UTC
Sent 10 Apr 2026, 3:21:13 UTC
Report deadline 15 Apr 2026, 3:21:13 UTC
Received 10 Apr 2026, 7:14:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643627
Run time 2 hours 33 min 34 sec
CPU time 2 hours 27 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,076.53 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 692.60 MB
Peak swap size 13.11 GB
Peak disk usage 3.04 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:30:21 (111096): wrapper (7.9.26016): starting
23:30:21 (111096): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A26_0.pdb
QB_A07_A26_0.xml
QB_A07_A26.inpcrd
QB_A07_A26_input.yaml
QB_A07_A26.pdb
QB_A07_A26.prmtop
QB_A07_A26_sys.xml
run.bat
run.sh
23:30:22 (111096): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:30:22 (111096): 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
02:03:02 (111096): C:/Windows/system32/cmd.exe exited; CPU time 8830.125000
02:03:02 (111096): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 193027165 bytes.
Dumping objects ->
{3835491} normal block at 0x000001E89D6857C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x000001E89D6856E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835469} normal block at 0x000001E89D6854B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835458} normal block at 0x000001E89D6853D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835447} normal block at 0x000001E89D685360, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835416} normal block at 0x000001E89F434FC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835403} normal block at 0x000001E89D67D7F0, 8 bytes long.
 Data: <  &#190; &#232;   > 00 00 BE 9D E8 01 00 00 
{3833963} normal block at 0x000001E89D67DF70, 8 bytes long.
 Data: < DI&#159;&#232;   > 90 44 49 9F E8 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001E89D670EC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001E89D672450, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001E89D686040, 16 bytes long.
 Data: <&#232;qh &#232;           > E8 71 68 9D E8 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E89D686860, 16 bytes long.
 Data: <&#192;qh &#232;           > C0 71 68 9D E8 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E89D680040, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001E89D686630, 16 bytes long.
 Data: < qh &#232;           > 98 71 68 9D E8 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E89D685FF0, 16 bytes long.
 Data: <pqh &#232;           > 70 71 68 9D E8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E89D686180, 16 bytes long.
 Data: <Hqh &#232;           > 48 71 68 9D E8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E89D686810, 16 bytes long.
 Data: < qh &#232;           > 20 71 68 9D E8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E89D685830, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001E89D686770, 16 bytes long.
 Data: < Qh &#232;           > 88 51 68 9D E8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E89D67FB60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001E89D6866D0, 16 bytes long.
 Data: <`Qh &#232;           > 60 51 68 9D E8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E89D6865E0, 16 bytes long.
 Data: <8Qh &#232;           > 38 51 68 9D E8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E89D686680, 16 bytes long.
 Data: < Qh &#232;           > 10 51 68 9D E8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E89D6863B0, 16 bytes long.
 Data: <&#232;Ph &#232;           > E8 50 68 9D E8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E89D686540, 16 bytes long.
 Data: <&#192;Ph &#232;           > C0 50 68 9D E8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E89D686360, 16 bytes long.
 Data: < Ph &#232;           > 98 50 68 9D E8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E89D6806A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001E89D685FA0, 16 bytes long.
 Data: <pPh &#232;           > 70 50 68 9D E8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E89D685070, 320 bytes long.
 Data: <&#160;_h &#232;   &#160; h &#232;   > A0 5F 68 9D E8 01 00 00 A0 06 68 9D E8 01 00 00 
{277} normal block at 0x000001E89D686450, 16 bytes long.
 Data: < qh &#232;           > 00 71 68 9D E8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E89D6862C0, 16 bytes long.
 Data: <&#216;ph &#232;           > D8 70 68 9D E8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E89D67FF20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001E89D686A90, 16 bytes long.
 Data: <&#176;ph &#232;           > B0 70 68 9D E8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E89D680760, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001E89D686A40, 16 bytes long.
 Data: <&#248;oh &#232;           > F8 6F 68 9D E8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E89D686C20, 16 bytes long.
 Data: <&#208;oh &#232;           > D0 6F 68 9D E8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E89D6864A0, 16 bytes long.
 Data: <&#168;oh &#232;           > A8 6F 68 9D E8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E89D6867C0, 16 bytes long.
 Data: < oh &#232;           > 80 6F 68 9D E8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E89D685F50, 16 bytes long.
 Data: <Xoh &#232;           > 58 6F 68 9D E8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E89D686720, 16 bytes long.
 Data: <0oh &#232;           > 30 6F 68 9D E8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E89D685F00, 16 bytes long.
 Data: <pVh &#232;           > 70 56 68 9D E8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E89D685670, 40 bytes long.
 Data: < _h &#232;   &#192;OC&#159;&#232;   > 00 5F 68 9D E8 01 00 00 C0 4F 43 9F E8 01 00 00 
{263} normal block at 0x000001E89D686CC0, 16 bytes long.
 Data: < oh &#232;           > 10 6F 68 9D E8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E89D686090, 16 bytes long.
 Data: <&#232;nh &#232;           > E8 6E 68 9D E8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E89D6808E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001E89D686310, 16 bytes long.
 Data: <&#192;nh &#232;           > C0 6E 68 9D E8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E89D686EC0, 992 bytes long.
 Data: < ch &#232;   &#224; h &#232;   > 10 63 68 9D E8 01 00 00 E0 08 68 9D E8 01 00 00 
{95} normal block at 0x000001E89D6803A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001E89D67DC50, 16 bytes long.
 Data: < &#181;f &#232;           > 20 B5 66 9D E8 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001E89D66B520, 40 bytes long.
 Data: <P&#220;g &#232;   &#160; h &#232;   > 50 DC 67 9D E8 01 00 00 A0 03 68 9D E8 01 00 00 
{72} normal block at 0x000001E89D67E3D0, 16 bytes long.
 Data: < &#234;Sn&#246;           > 80 EA 53 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001E89D67D8E0, 16 bytes long.
 Data: <@&#233;Sn&#246;           > 40 E9 53 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E89D67E1F0, 16 bytes long.
 Data: <&#248;WPn&#246;           > F8 57 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E89D67DF20, 16 bytes long.
 Data: <&#216;WPn&#246;           > D8 57 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E89D67E5B0, 16 bytes long.
 Data: <P Pn&#246;           > 50 04 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E89D67E560, 16 bytes long.
 Data: <0 Pn&#246;           > 30 04 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E89D67D980, 16 bytes long.
 Data: <&#224; Pn&#246;           > E0 02 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E89D67DE30, 16 bytes long.
 Data: <  Pn&#246;           > 10 04 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E89D67DC00, 16 bytes long.
 Data: <p Pn&#246;           > 70 04 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E89D67DED0, 16 bytes long.
 Data: < &#192;Nn&#246;           > 18 C0 4E 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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