Task 38598975

Name BACE_A16_A34_r0_2-QUICO_ATM_GAFF2_NAGL_BACE-1-6-RND3369_1
Workunit 31553984
Created 8 Apr 2026, 13:45:58 UTC
Sent 8 Apr 2026, 13:45:59 UTC
Report deadline 13 Apr 2026, 13:45:59 UTC
Received 9 Apr 2026, 9:46:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 525469
Run time 6 hours 3 min 55 sec
CPU time 6 hours 3 min 55 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,881.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 642.49 MB
Peak swap size 6.71 GB
Peak disk usage 4.17 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
20:46:13 (28080): wrapper (7.9.26016): starting
20:46:13 (28080): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A34_0.pdb
QB_A16_A34_0.xml
QB_A16_A34.inpcrd
QB_A16_A34_input.yaml
QB_A16_A34.pdb
QB_A16_A34.prmtop
QB_A16_A34_sys.xml
run.bat
run.sh
20:46:14 (28080): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:46:14 (28080): 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
02:44:54 (28080): C:/Windows/system32/cmd.exe exited; CPU time 21835.250000
02:44:54 (28080): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 372653109 bytes.
Dumping objects ->
{3835468} normal block at 0x0000017DDC5337B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835457} normal block at 0x0000017DDC533D60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835446} normal block at 0x0000017DDC5336D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835435} normal block at 0x0000017DDC505110, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835424} normal block at 0x0000017DDC5057A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835393} normal block at 0x0000017DDE0B9DB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835382} normal block at 0x0000017DDE0CF6E0, 102 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) : {3835379} normal block at 0x0000017DDC4FD940, 8 bytes long.
 Data: <  &#134;&#220;}   > 00 00 86 DC 7D 01 00 00 
{3834659} normal block at 0x0000017DDE0CF420, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x0000017DDC4FD800, 8 bytes long.
 Data: <PZ &#222;}   > 50 5A 14 DE 7D 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000017DDC4F1A30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000017DDC4F23D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000017DDC505E10, 16 bytes long.
 Data: < pP&#220;}           > 08 70 50 DC 7D 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000017DDC505FF0, 16 bytes long.
 Data: <&#224;oP&#220;}           > E0 6F 50 DC 7D 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000017DDC5000A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000017DDC506C70, 16 bytes long.
 Data: <&#184;oP&#220;}           > B8 6F 50 DC 7D 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000017DDC506680, 16 bytes long.
 Data: < oP&#220;}           > 90 6F 50 DC 7D 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000017DDC506950, 16 bytes long.
 Data: <hoP&#220;}           > 68 6F 50 DC 7D 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000017DDC506C20, 16 bytes long.
 Data: <@oP&#220;}           > 40 6F 50 DC 7D 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000017DDC505570, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000017DDC506900, 16 bytes long.
 Data: <8 O&#220;}           > 38 0B 4F DC 7D 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017DDC4FFD40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000017DDC506BD0, 16 bytes long.
 Data: <  O&#220;}           > 10 0B 4F DC 7D 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017DDC505F50, 16 bytes long.
 Data: <&#232; O&#220;}           > E8 0A 4F DC 7D 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000017DDC505EB0, 16 bytes long.
 Data: <&#192; O&#220;}           > C0 0A 4F DC 7D 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000017DDC506630, 16 bytes long.
 Data: <  O&#220;}           > 98 0A 4F DC 7D 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017DDC5065E0, 16 bytes long.
 Data: <p O&#220;}           > 70 0A 4F DC 7D 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017DDC5062C0, 16 bytes long.
 Data: <H O&#220;}           > 48 0A 4F DC 7D 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017DDC4FFEC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000017DDC506AE0, 16 bytes long.
 Data: <  O&#220;}           > 20 0A 4F DC 7D 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017DDC4F0A20, 320 bytes long.
 Data: <&#224;jP&#220;}   &#192;&#254;O&#220;}   > E0 6A 50 DC 7D 01 00 00 C0 FE 4F DC 7D 01 00 00 
{279} normal block at 0x0000017DDC505E60, 16 bytes long.
 Data: < oP&#220;}           > 20 6F 50 DC 7D 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017DDC506450, 16 bytes long.
 Data: <&#248;nP&#220;}           > F8 6E 50 DC 7D 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017DDC4FFAA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000017DDC505F00, 16 bytes long.
 Data: <&#208;nP&#220;}           > D0 6E 50 DC 7D 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017DDC500760, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000017DDC506A90, 16 bytes long.
 Data: < nP&#220;}           > 18 6E 50 DC 7D 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017DDC506090, 16 bytes long.
 Data: <&#240;mP&#220;}           > F0 6D 50 DC 7D 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000017DDC5068B0, 16 bytes long.
 Data: <&#200;mP&#220;}           > C8 6D 50 DC 7D 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017DDC5064A0, 16 bytes long.
 Data: <&#160;mP&#220;}           > A0 6D 50 DC 7D 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017DDC506860, 16 bytes long.
 Data: <xmP&#220;}           > 78 6D 50 DC 7D 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017DDC506810, 16 bytes long.
 Data: <PmP&#220;}           > 50 6D 50 DC 7D 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017DDC506720, 16 bytes long.
 Data: < UP&#220;}           > 00 55 50 DC 7D 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017DDC505500, 40 bytes long.
 Data: < gP&#220;}   &#176;  &#222;}   > 20 67 50 DC 7D 01 00 00 B0 9D 0B DE 7D 01 00 00 
{265} normal block at 0x0000017DDC505D20, 16 bytes long.
 Data: <0mP&#220;}           > 30 6D 50 DC 7D 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017DDC505DC0, 16 bytes long.
 Data: < mP&#220;}           > 08 6D 50 DC 7D 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000017DDC500040, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000017DDC506270, 16 bytes long.
 Data: <&#224;lP&#220;}           > E0 6C 50 DC 7D 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000017DDC506CE0, 992 bytes long.
 Data: <pbP&#220;}   @ P&#220;}   > 70 62 50 DC 7D 01 00 00 40 00 50 DC 7D 01 00 00 
{97} normal block at 0x0000017DDC4FFC80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000017DDC4FE200, 16 bytes long.
 Data: < TP&#220;}           > 90 54 50 DC 7D 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000017DDC505490, 40 bytes long.
 Data: < &#226;O&#220;}    &#252;O&#220;}   > 00 E2 4F DC 7D 01 00 00 80 FC 4F DC 7D 01 00 00 
{74} normal block at 0x0000017DDC4FDBC0, 16 bytes long.
 Data: < &#234;%k&#247;           > 80 EA 25 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000017DDC4FD8F0, 16 bytes long.
 Data: <@&#233;%k&#247;           > 40 E9 25 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000017DDC4FDF80, 16 bytes long.
 Data: <&#248;W"k&#247;           > F8 57 22 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000017DDC4FD5D0, 16 bytes long.
 Data: <&#216;W"k&#247;           > D8 57 22 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000017DDC4FD620, 16 bytes long.
 Data: <P "k&#247;           > 50 04 22 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000017DDC4FDEE0, 16 bytes long.
 Data: <0 "k&#247;           > 30 04 22 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000017DDC4FDE90, 16 bytes long.
 Data: <&#224; "k&#247;           > E0 02 22 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000017DDC4FDF30, 16 bytes long.
 Data: <  "k&#247;           > 10 04 22 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000017DDC4FDE40, 16 bytes long.
 Data: <p "k&#247;           > 70 04 22 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000017DDC4FE160, 16 bytes long.
 Data: < &#192; k&#247;           > 18 C0 20 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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