Task 38610789

Name BACE_A18_A09_r0_4-QUICO_ATM_GAFF2_NAGL_BACE-4-6-RND0121_0
Workunit 31563625
Created 15 Apr 2026, 13:08:14 UTC
Sent 15 Apr 2026, 13:08:20 UTC
Report deadline 20 Apr 2026, 13:08:20 UTC
Received 15 Apr 2026, 19:14:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 624241
Run time 3 hours 49 min 18 sec
CPU time 3 hours 45 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,321.60 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 632.43 MB
Peak swap size 8.30 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:17:39 (4980): wrapper (7.9.26016): starting
17:17:39 (4980): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A09_0.pdb
QB_A18_A09_0.xml
QB_A18_A09.inpcrd
QB_A18_A09_input.yaml
QB_A18_A09.pdb
QB_A18_A09.prmtop
QB_A18_A09_sys.xml
run.bat
run.sh
17:17:40 (4980): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:17:40 (4980): 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\0\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\0\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
21:06:13 (4980): C:/Windows/system32/cmd.exe exited; CPU time 13548.312500
21:06:13 (4980): 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: 147919935 bytes.
Dumping objects ->
{3835225} normal block at 0x000001C7BEB10A70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x000001C7BEB10ED0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x000001C7BEB10990, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835192} normal block at 0x000001C7BEB10E60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x000001C7BEB10D10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835150} normal block at 0x000001C7BEC07770, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835139} normal block at 0x000001C7BCE6D0E0, 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) : {3835136} normal block at 0x000001C7BCE0FA50, 8 bytes long.
 Data: <  &#132;&#190;&#199;   > 00 00 84 BE C7 01 00 00 
{3834539} normal block at 0x000001C7BCE6CA60, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001C7BCE0FAF0, 8 bytes long.
 Data: <02&#198;&#190;&#199;   > 30 32 C6 BE C7 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001C7BCE00940, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C7BCE01960, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001C7BCE14B10, 16 bytes long.
 Data: <(a&#225;&#188;&#199;           > 28 61 E1 BC C7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C7BCE14FC0, 16 bytes long.
 Data: < a&#225;&#188;&#199;           > 00 61 E1 BC C7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C7BCE11570, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001C7BCE14930, 16 bytes long.
 Data: <&#216;`&#225;&#188;&#199;           > D8 60 E1 BC C7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C7BCE15790, 16 bytes long.
 Data: <&#176;`&#225;&#188;&#199;           > B0 60 E1 BC C7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C7BCE14E30, 16 bytes long.
 Data: < `&#225;&#188;&#199;           > 88 60 E1 BC C7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C7BCE15740, 16 bytes long.
 Data: <``&#225;&#188;&#199;           > 60 60 E1 BC C7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C7BCDFBEF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001C7BCE156F0, 16 bytes long.
 Data: <&#232;&#182;&#223;&#188;&#199;           > E8 B6 DF BC C7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C7BCE112D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001C7BCE156A0, 16 bytes long.
 Data: <&#192;&#182;&#223;&#188;&#199;           > C0 B6 DF BC C7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C7BCE15600, 16 bytes long.
 Data: < &#182;&#223;&#188;&#199;           > 98 B6 DF BC C7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C7BCE15100, 16 bytes long.
 Data: <p&#182;&#223;&#188;&#199;           > 70 B6 DF BC C7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C7BCE150B0, 16 bytes long.
 Data: <H&#182;&#223;&#188;&#199;           > 48 B6 DF BC C7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C7BCE14CA0, 16 bytes long.
 Data: < &#182;&#223;&#188;&#199;           > 20 B6 DF BC C7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C7BCE14DE0, 16 bytes long.
 Data: <&#248;&#181;&#223;&#188;&#199;           > F8 B5 DF BC C7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C7BCE10F10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001C7BCE15470, 16 bytes long.
 Data: <&#208;&#181;&#223;&#188;&#199;           > D0 B5 DF BC C7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C7BCDFB5D0, 320 bytes long.
 Data: <pT&#225;&#188;&#199;     &#225;&#188;&#199;   > 70 54 E1 BC C7 01 00 00 10 0F E1 BC C7 01 00 00 
{274} normal block at 0x000001C7BCE152E0, 16 bytes long.
 Data: <@`&#225;&#188;&#199;           > 40 60 E1 BC C7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C7BCE14F20, 16 bytes long.
 Data: < `&#225;&#188;&#199;           > 18 60 E1 BC C7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C7BCE11810, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001C7BCE15560, 16 bytes long.
 Data: <&#240;_&#225;&#188;&#199;           > F0 5F E1 BC C7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C7BCE117B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001C7BCE15380, 16 bytes long.
 Data: <8_&#225;&#188;&#199;           > 38 5F E1 BC C7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C7BCE148E0, 16 bytes long.
 Data: < _&#225;&#188;&#199;           > 10 5F E1 BC C7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C7BCE14AC0, 16 bytes long.
 Data: <&#232;^&#225;&#188;&#199;           > E8 5E E1 BC C7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C7BCE15420, 16 bytes long.
 Data: <&#192;^&#225;&#188;&#199;           > C0 5E E1 BC C7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C7BCE151F0, 16 bytes long.
 Data: < ^&#225;&#188;&#199;           > 98 5E E1 BC C7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C7BCE14E80, 16 bytes long.
 Data: <p^&#225;&#188;&#199;           > 70 5E E1 BC C7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C7BCE15650, 16 bytes long.
 Data: <  &#223;&#188;&#199;           > 20 90 DF BC C7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C7BCDF9020, 40 bytes long.
 Data: <PV&#225;&#188;&#199;   pw&#192;&#190;&#199;   > 50 56 E1 BC C7 01 00 00 70 77 C0 BE C7 01 00 00 
{260} normal block at 0x000001C7BCE14D40, 16 bytes long.
 Data: <P^&#225;&#188;&#199;           > 50 5E E1 BC C7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C7BCE14890, 16 bytes long.
 Data: <(^&#225;&#188;&#199;           > 28 5E E1 BC C7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C7BCE11450, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001C7BCE157E0, 16 bytes long.
 Data: < ^&#225;&#188;&#199;           > 00 5E E1 BC C7 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001C7BCE15E00, 992 bytes long.
 Data: <&#224;W&#225;&#188;&#199;   P &#225;&#188;&#199;   > E0 57 E1 BC C7 01 00 00 50 14 E1 BC C7 01 00 00 
{92} normal block at 0x000001C7BCE111B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001C7BCE10310, 16 bytes long.
 Data: <0&#227;&#223;&#188;&#199;           > 30 E3 DF BC C7 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001C7BCDFE330, 40 bytes long.
 Data: <  &#225;&#188;&#199;   &#176; &#225;&#188;&#199;   > 10 03 E1 BC C7 01 00 00 B0 11 E1 BC C7 01 00 00 
{69} normal block at 0x000001C7BCE104A0, 16 bytes long.
 Data: < &#234;&#159;]&#247;           > 80 EA 9F 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C7BCE10180, 16 bytes long.
 Data: <@&#233;&#159;]&#247;           > 40 E9 9F 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C7BCE105E0, 16 bytes long.
 Data: <&#248;W&#156;]&#247;           > F8 57 9C 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C7BCE0FAA0, 16 bytes long.
 Data: <&#216;W&#156;]&#247;           > D8 57 9C 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C7BCE10860, 16 bytes long.
 Data: <P &#156;]&#247;           > 50 04 9C 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C7BCE107C0, 16 bytes long.
 Data: <0 &#156;]&#247;           > 30 04 9C 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C7BCE10130, 16 bytes long.
 Data: <&#224; &#156;]&#247;           > E0 02 9C 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C7BCE10360, 16 bytes long.
 Data: <  &#156;]&#247;           > 10 04 9C 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C7BCE10270, 16 bytes long.
 Data: <p &#156;]&#247;           > 70 04 9C 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C7BCE10220, 16 bytes long.
 Data: < &#192;&#154;]&#247;           > 18 C0 9A 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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