Task 38611038

Name MCL1_A16_A04_r0_4-QUICO_ATM_OpenFF_MCL1-3-6-RND1784_0
Workunit 31563835
Created 15 Apr 2026, 15:19:37 UTC
Sent 15 Apr 2026, 15:19:38 UTC
Report deadline 20 Apr 2026, 15:19:38 UTC
Received 15 Apr 2026, 17:50:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 580417
Run time 2 hours 30 min 22 sec
CPU time 2 hours 28 min 23 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,069.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 487.06 MB
Peak swap size 6.48 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:20:43 (1788): wrapper (7.9.26016): starting
11:20:43 (1788): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A04_0.pdb
QB_A16_A04_0.xml
QB_A16_A04.inpcrd
QB_A16_A04_input.yaml
QB_A16_A04.pdb
QB_A16_A04.prmtop
QB_A16_A04_sys.xml
run.bat
run.sh
11:20:45 (1788): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:20:45 (1788): 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
13:50:14 (1788): C:/Windows/system32/cmd.exe exited; CPU time 8903.859375
13:50:14 (1788): 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: 147544513 bytes.
Dumping objects ->
{3835467} normal block at 0x000001A6A3455730, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835456} normal block at 0x000001A6A34557A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835445} normal block at 0x000001A6A34556C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835434} normal block at 0x000001A6A3455260, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835423} normal block at 0x000001A6A34555E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835392} normal block at 0x000001A6A51E76B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835381} normal block at 0x000001A6A52391C0, 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) : {3835378} normal block at 0x000001A6A344DB80, 8 bytes long.
 Data: <   &#163;&#166;   > 00 00 99 A3 A6 01 00 00 
{3834656} normal block at 0x000001A6A5239B60, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001A6A344DFE0, 8 bytes long.
 Data: < &#220;C&#163;&#166;   > 00 DC 43 A3 A6 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001A6A34414F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001A6A34427A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001A6A3456360, 16 bytes long.
 Data: < pE&#163;&#166;           > 08 70 45 A3 A6 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A6A3456630, 16 bytes long.
 Data: <&#224;oE&#163;&#166;           > E0 6F 45 A3 A6 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A6A3450370, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001A6A3456450, 16 bytes long.
 Data: <&#184;oE&#163;&#166;           > B8 6F 45 A3 A6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A6A3456B80, 16 bytes long.
 Data: < oE&#163;&#166;           > 90 6F 45 A3 A6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A6A3456270, 16 bytes long.
 Data: <hoE&#163;&#166;           > 68 6F 45 A3 A6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A6A3455F50, 16 bytes long.
 Data: <@oE&#163;&#166;           > 40 6F 45 A3 A6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A6A3455110, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001A6A3455F00, 16 bytes long.
 Data: <8 D&#163;&#166;           > 38 0C 44 A3 A6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A6A344FD70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001A6A3455D20, 16 bytes long.
 Data: <  D&#163;&#166;           > 10 0C 44 A3 A6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A6A3456950, 16 bytes long.
 Data: <&#232; D&#163;&#166;           > E8 0B 44 A3 A6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A6A3456A90, 16 bytes long.
 Data: <&#192; D&#163;&#166;           > C0 0B 44 A3 A6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A6A3456C70, 16 bytes long.
 Data: <  D&#163;&#166;           > 98 0B 44 A3 A6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A6A3456310, 16 bytes long.
 Data: <p D&#163;&#166;           > 70 0B 44 A3 A6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A6A34564A0, 16 bytes long.
 Data: <H D&#163;&#166;           > 48 0B 44 A3 A6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A6A3450850, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001A6A3456B30, 16 bytes long.
 Data: <  D&#163;&#166;           > 20 0B 44 A3 A6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A6A3440B20, 320 bytes long.
 Data: <0kE&#163;&#166;   P E&#163;&#166;   > 30 6B 45 A3 A6 01 00 00 50 08 45 A3 A6 01 00 00 
{276} normal block at 0x000001A6A3456720, 16 bytes long.
 Data: < oE&#163;&#166;           > 20 6F 45 A3 A6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A6A34564F0, 16 bytes long.
 Data: <&#248;nE&#163;&#166;           > F8 6E 45 A3 A6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A6A344FE30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001A6A34568B0, 16 bytes long.
 Data: <&#208;nE&#163;&#166;           > D0 6E 45 A3 A6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A6A3450670, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001A6A34569A0, 16 bytes long.
 Data: < nE&#163;&#166;           > 18 6E 45 A3 A6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A6A34561D0, 16 bytes long.
 Data: <&#240;mE&#163;&#166;           > F0 6D 45 A3 A6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A6A3456540, 16 bytes long.
 Data: <&#200;mE&#163;&#166;           > C8 6D 45 A3 A6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A6A3456C20, 16 bytes long.
 Data: <&#160;mE&#163;&#166;           > A0 6D 45 A3 A6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A6A3456860, 16 bytes long.
 Data: <xmE&#163;&#166;           > 78 6D 45 A3 A6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A6A3456220, 16 bytes long.
 Data: <PmE&#163;&#166;           > 50 6D 45 A3 A6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A6A3456A40, 16 bytes long.
 Data: <&#208;RE&#163;&#166;           > D0 52 45 A3 A6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A6A34552D0, 40 bytes long.
 Data: <@jE&#163;&#166;   &#176;v &#165;&#166;   > 40 6A 45 A3 A6 01 00 00 B0 76 1E A5 A6 01 00 00 
{262} normal block at 0x000001A6A3456900, 16 bytes long.
 Data: <0mE&#163;&#166;           > 30 6D 45 A3 A6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A6A34563B0, 16 bytes long.
 Data: < mE&#163;&#166;           > 08 6D 45 A3 A6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A6A3450430, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001A6A3456BD0, 16 bytes long.
 Data: <&#224;lE&#163;&#166;           > E0 6C 45 A3 A6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A6A3456CE0, 992 bytes long.
 Data: <&#208;kE&#163;&#166;   0 E&#163;&#166;   > D0 6B 45 A3 A6 01 00 00 30 04 45 A3 A6 01 00 00 
{94} normal block at 0x000001A6A3450190, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001A6A344D770, 16 bytes long.
 Data: <@&#243;C&#163;&#166;           > 40 F3 43 A3 A6 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001A6A343F340, 40 bytes long.
 Data: <p&#215;D&#163;&#166;     E&#163;&#166;   > 70 D7 44 A3 A6 01 00 00 90 01 45 A3 A6 01 00 00 
{71} normal block at 0x000001A6A344E620, 16 bytes long.
 Data: < &#234;[f&#247;           > 80 EA 5B 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A6A344D720, 16 bytes long.
 Data: <@&#233;[f&#247;           > 40 E9 5B 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A6A344DB30, 16 bytes long.
 Data: <&#248;WXf&#247;           > F8 57 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A6A344E5D0, 16 bytes long.
 Data: <&#216;WXf&#247;           > D8 57 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A6A344D860, 16 bytes long.
 Data: <P Xf&#247;           > 50 04 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A6A344E260, 16 bytes long.
 Data: <0 Xf&#247;           > 30 04 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A6A344E1C0, 16 bytes long.
 Data: <&#224; Xf&#247;           > E0 02 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A6A344E3A0, 16 bytes long.
 Data: <  Xf&#247;           > 10 04 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A6A344DD10, 16 bytes long.
 Data: <p Xf&#247;           > 70 04 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A6A344E210, 16 bytes long.
 Data: < &#192;Vf&#247;           > 18 C0 56 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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