Task 38627989

Name MCL1_RE_A24_A17_r0_2-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-1-6-RND9173_0
Workunit 31577722
Created 24 Apr 2026, 14:56:08 UTC
Sent 24 Apr 2026, 14:56:12 UTC
Report deadline 29 Apr 2026, 14:56:12 UTC
Received 25 Apr 2026, 0:30:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637164
Run time 1 hours 57 min 10 sec
CPU time 1 hours 47 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,359.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 577.19 MB
Peak swap size 24.82 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
17:33:13 (175312): wrapper (7.9.26016): starting
17:33:13 (175312): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A17_0.pdb
QB_A24_A17_0.xml
QB_A24_A17.inpcrd
QB_A24_A17_input.yaml
QB_A24_A17.pdb
QB_A24_A17.prmtop
QB_A24_A17_sys.xml
run.bat
run.sh
17:33:14 (175312): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:33:14 (175312): 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
19:29:48 (175312): C:/Windows/system32/cmd.exe exited; CPU time 6445.812500
19:29:48 (175312): 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: 102581787 bytes.
Dumping objects ->
{3835319} normal block at 0x0000016A76203BE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835308} normal block at 0x0000016A762034E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835297} normal block at 0x0000016A76203B70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835286} normal block at 0x0000016A76203B00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x0000016A762038D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835244} normal block at 0x0000016A7612C6E0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x0000016A7618E890, 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) : {3835230} normal block at 0x0000016A7438DB00, 8 bytes long.
 Data: <  6tj   > 00 00 36 74 6A 01 00 00 
{3834578} normal block at 0x0000016A7618E730, 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 0x0000016A7438D7E0, 8 bytes long.
 Data: < ( vj   > 00 28 20 76 6A 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000016A74381DE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000016A7437FE10, 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 0x0000016A74395530, 16 bytes long.
 Data: <&#248;d9tj           > F8 64 39 74 6A 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000016A74395300, 16 bytes long.
 Data: <&#208;d9tj           > D0 64 39 74 6A 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000016A74390F70, 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 0x0000016A74395260, 16 bytes long.
 Data: <&#168;d9tj           > A8 64 39 74 6A 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000016A74395F80, 16 bytes long.
 Data: < d9tj           > 80 64 39 74 6A 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000016A74395F30, 16 bytes long.
 Data: <Xd9tj           > 58 64 39 74 6A 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000016A743953F0, 16 bytes long.
 Data: <0d9tj           > 30 64 39 74 6A 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000016A74393A20, 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 0x0000016A74395990, 16 bytes long.
 Data: <H 9tj           > 48 07 39 74 6A 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000016A74390CD0, 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 0x0000016A74395EE0, 16 bytes long.
 Data: <  9tj           > 20 07 39 74 6A 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000016A74395DA0, 16 bytes long.
 Data: <&#248; 9tj           > F8 06 39 74 6A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016A74395440, 16 bytes long.
 Data: <&#208; 9tj           > D0 06 39 74 6A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000016A743957B0, 16 bytes long.
 Data: <&#168; 9tj           > A8 06 39 74 6A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000016A743953A0, 16 bytes long.
 Data: <  9tj           > 80 06 39 74 6A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000016A74395D50, 16 bytes long.
 Data: <X 9tj           > 58 06 39 74 6A 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000016A74390C10, 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 0x0000016A74395C60, 16 bytes long.
 Data: <0 9tj           > 30 06 39 74 6A 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000016A74390630, 320 bytes long.
 Data: <`\9tj     9tj   > 60 5C 39 74 6A 01 00 00 10 0C 39 74 6A 01 00 00 
{276} normal block at 0x0000016A74395A80, 16 bytes long.
 Data: < d9tj           > 10 64 39 74 6A 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000016A743958A0, 16 bytes long.
 Data: <&#232;c9tj           > E8 63 39 74 6A 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000016A74390BB0, 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 0x0000016A74395E40, 16 bytes long.
 Data: <&#192;c9tj           > C0 63 39 74 6A 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000016A74390C70, 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 0x0000016A74395490, 16 bytes long.
 Data: < c9tj           > 08 63 39 74 6A 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000016A74395710, 16 bytes long.
 Data: <&#224;b9tj           > E0 62 39 74 6A 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000016A74395E90, 16 bytes long.
 Data: <&#184;b9tj           > B8 62 39 74 6A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016A74395580, 16 bytes long.
 Data: < b9tj           > 90 62 39 74 6A 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000016A74395850, 16 bytes long.
 Data: <hb9tj           > 68 62 39 74 6A 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000016A743952B0, 16 bytes long.
 Data: <@b9tj           > 40 62 39 74 6A 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000016A74396020, 16 bytes long.
 Data: <`89tj           > 60 38 39 74 6A 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000016A74393860, 40 bytes long.
 Data: < `9tj   &#224;&#198; vj   > 20 60 39 74 6A 01 00 00 E0 C6 12 76 6A 01 00 00 
{262} normal block at 0x0000016A74395FD0, 16 bytes long.
 Data: < b9tj           > 20 62 39 74 6A 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000016A74395800, 16 bytes long.
 Data: <&#248;a9tj           > F8 61 39 74 6A 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000016A74391030, 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 0x0000016A74395C10, 16 bytes long.
 Data: <&#208;a9tj           > D0 61 39 74 6A 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000016A743961D0, 992 bytes long.
 Data: < \9tj   0 9tj   > 10 5C 39 74 6A 01 00 00 30 10 39 74 6A 01 00 00 
{94} normal block at 0x0000016A74391450, 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 0x0000016A7438D8D0, 16 bytes long.
 Data: < 79tj           > 80 37 39 74 6A 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000016A74393780, 40 bytes long.
 Data: <&#208;&#216;8tj   P 9tj   > D0 D8 38 74 6A 01 00 00 50 14 39 74 6A 01 00 00 
{71} normal block at 0x0000016A7438DE20, 16 bytes long.
 Data: < &#234;kg&#246;           > 80 EA 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000016A7438D2E0, 16 bytes long.
 Data: <@&#233;kg&#246;           > 40 E9 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000016A7438D1A0, 16 bytes long.
 Data: <&#248;Whg&#246;           > F8 57 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000016A7438DC90, 16 bytes long.
 Data: <&#216;Whg&#246;           > D8 57 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000016A7438D150, 16 bytes long.
 Data: <P hg&#246;           > 50 04 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000016A7438D420, 16 bytes long.
 Data: <0 hg&#246;           > 30 04 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000016A7438D100, 16 bytes long.
 Data: <&#224; hg&#246;           > E0 02 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000016A7438D4C0, 16 bytes long.
 Data: <  hg&#246;           > 10 04 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000016A7438D290, 16 bytes long.
 Data: <p hg&#246;           > 70 04 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000016A7438DD80, 16 bytes long.
 Data: < &#192;fg&#246;           > 18 C0 66 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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