Task 38599973

Name BACE_A33_A30_r0_5-QUICO_ATM_GAFF2_NAGL_BACE-1-6-RND6544_0
Workunit 31554786
Created 8 Apr 2026, 22:51:02 UTC
Sent 8 Apr 2026, 22:51:16 UTC
Report deadline 13 Apr 2026, 22:51:16 UTC
Received 9 Apr 2026, 11:54:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649791
Run time 6 hours 55 min 11 sec
CPU time 6 hours 55 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,949.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 676.60 MB
Peak swap size 24.98 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:15:44 (10700): wrapper (7.9.26016): starting
07:15:44 (10700): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A30_0.pdb
QB_A33_A30_0.xml
QB_A33_A30.inpcrd
QB_A33_A30_input.yaml
QB_A33_A30.pdb
QB_A33_A30.prmtop
QB_A33_A30_sys.xml
run.bat
run.sh
07:15:46 (10700): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:15:46 (10700): 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\3\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\3\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
13:53:57 (10700): C:/Windows/system32/cmd.exe exited; CPU time 24911.203125
13:53:57 (10700): 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: 382116441 bytes.
Dumping objects ->
{3835225} normal block at 0x00000162FB1713A0, 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 0x00000162FB170E60, 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 0x00000162FB171330, 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 0x00000162FB170F40, 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 0x00000162F934E810, 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 0x00000162FB0CA330, 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 0x00000162F934EB90, 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) : {3835136} normal block at 0x00000162F93461D0, 8 bytes long.
 Data: <  .&#249;b   > 00 00 2E F9 62 01 00 00 
{3834534} normal block at 0x00000162F934F070, 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 0x00000162F9345B90, 8 bytes long.
 Data: < &#190;9&#249;b   > 10 BE 39 F9 62 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000162F934FF60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000162F9350EA0, 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 0x00000162F9351180, 16 bytes long.
 Data: <8$5&#249;b           > 38 24 35 F9 62 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000162F9351860, 16 bytes long.
 Data: < $5&#249;b           > 10 24 35 F9 62 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000162F93492B0, 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 0x00000162F9351130, 16 bytes long.
 Data: <&#232;#5&#249;b           > E8 23 35 F9 62 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000162F9351810, 16 bytes long.
 Data: <&#192;#5&#249;b           > C0 23 35 F9 62 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000162F9351400, 16 bytes long.
 Data: < #5&#249;b           > 98 23 35 F9 62 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000162F93513B0, 16 bytes long.
 Data: <p#5&#249;b           > 70 23 35 F9 62 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000162F934E500, 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 0x00000162F9351B80, 16 bytes long.
 Data: <8 5&#249;b           > 38 0E 35 F9 62 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000162F9349670, 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 0x00000162F93517C0, 16 bytes long.
 Data: <  5&#249;b           > 10 0E 35 F9 62 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000162F93510E0, 16 bytes long.
 Data: <&#232; 5&#249;b           > E8 0D 35 F9 62 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000162F93515E0, 16 bytes long.
 Data: <&#192; 5&#249;b           > C0 0D 35 F9 62 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000162F9351090, 16 bytes long.
 Data: <  5&#249;b           > 98 0D 35 F9 62 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000162F9351DB0, 16 bytes long.
 Data: <p 5&#249;b           > 70 0D 35 F9 62 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000162F9351720, 16 bytes long.
 Data: <H 5&#249;b           > 48 0D 35 F9 62 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000162F9349610, 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 0x00000162F9351AE0, 16 bytes long.
 Data: <  5&#249;b           > 20 0D 35 F9 62 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000162F9350D20, 320 bytes long.
 Data: <&#224; 5&#249;b    &#150;4&#249;b   > E0 1A 35 F9 62 01 00 00 10 96 34 F9 62 01 00 00 
{270} normal block at 0x00000162F9351040, 16 bytes long.
 Data: <P#5&#249;b           > 50 23 35 F9 62 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000162F9351540, 16 bytes long.
 Data: <(#5&#249;b           > 28 23 35 F9 62 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000162F9349B50, 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 0x00000162F9351360, 16 bytes long.
 Data: < #5&#249;b           > 00 23 35 F9 62 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000162F9349FD0, 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 0x00000162F9351C70, 16 bytes long.
 Data: <H"5&#249;b           > 48 22 35 F9 62 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000162F93514F0, 16 bytes long.
 Data: < "5&#249;b           > 20 22 35 F9 62 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000162F9350FA0, 16 bytes long.
 Data: <&#248;!5&#249;b           > F8 21 35 F9 62 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000162F9351EF0, 16 bytes long.
 Data: <&#208;!5&#249;b           > D0 21 35 F9 62 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000162F93516D0, 16 bytes long.
 Data: <&#168;!5&#249;b           > A8 21 35 F9 62 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000162F9351E00, 16 bytes long.
 Data: < !5&#249;b           > 80 21 35 F9 62 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000162F9351900, 16 bytes long.
 Data: < &#228;4&#249;b           > 20 E4 34 F9 62 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000162F934E420, 40 bytes long.
 Data: <  5&#249;b   0&#163; &#251;b   > 00 19 35 F9 62 01 00 00 30 A3 0C FB 62 01 00 00 
{256} normal block at 0x00000162F9350FF0, 16 bytes long.
 Data: <`!5&#249;b           > 60 21 35 F9 62 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000162F9351770, 16 bytes long.
 Data: <8!5&#249;b           > 38 21 35 F9 62 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000162F934A030, 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 0x00000162F9351E50, 16 bytes long.
 Data: < !5&#249;b           > 10 21 35 F9 62 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000162F9352110, 992 bytes long.
 Data: <P 5&#249;b   0&#160;4&#249;b   > 50 1E 35 F9 62 01 00 00 30 A0 34 F9 62 01 00 00 
{88} normal block at 0x00000162F9349E50, 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 0x00000162F9346180, 16 bytes long.
 Data: <@&#227;4&#249;b           > 40 E3 34 F9 62 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x00000162F934E340, 40 bytes long.
 Data: < a4&#249;b   P&#158;4&#249;b   > 80 61 34 F9 62 01 00 00 50 9E 34 F9 62 01 00 00 
{65} normal block at 0x00000162F9346950, 16 bytes long.
 Data: < &#234;&#185;1&#247;           > 80 EA B9 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000162F9345C30, 16 bytes long.
 Data: <@&#233;&#185;1&#247;           > 40 E9 B9 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000162F9345FA0, 16 bytes long.
 Data: <&#248;W&#182;1&#247;           > F8 57 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000162F9345F50, 16 bytes long.
 Data: <&#216;W&#182;1&#247;           > D8 57 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000162F9346900, 16 bytes long.
 Data: <P &#182;1&#247;           > 50 04 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000162F9346770, 16 bytes long.
 Data: <0 &#182;1&#247;           > 30 04 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000162F9346090, 16 bytes long.
 Data: <&#224; &#182;1&#247;           > E0 02 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000162F9346130, 16 bytes long.
 Data: <  &#182;1&#247;           > 10 04 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000162F9346680, 16 bytes long.
 Data: <p &#182;1&#247;           > 70 04 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000162F9345E10, 16 bytes long.
 Data: < &#192;&#180;1&#247;           > 18 C0 B4 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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