Task 38628379

Name MCL1_RE_A08_A09_r0_5-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-2-6-RND0625_0
Workunit 31578033
Created 24 Apr 2026, 18:13:10 UTC
Sent 24 Apr 2026, 18:13:25 UTC
Report deadline 29 Apr 2026, 18:13:25 UTC
Received 25 Apr 2026, 1:59:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 617538
Run time 7 hours 19 min
CPU time 7 hours 19 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 48,743.36 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 507.02 MB
Peak swap size 12.69 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
11:44:19 (34292): wrapper (7.9.26016): starting
11:44:19 (34292): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A09_0.pdb
QB_A08_A09_0.xml
QB_A08_A09.inpcrd
QB_A08_A09_input.yaml
QB_A08_A09.pdb
QB_A08_A09.prmtop
QB_A08_A09_sys.xml
run.bat
run.sh
11:44:28 (34292): Library/usr/bin/tar.exe exited; CPU time 0.156250
11:44:28 (34292): 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
18:58:54 (34292): C:/Windows/system32/cmd.exe exited; CPU time 26339.875000
18:58:54 (34292): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 490302851 bytes.
Dumping objects ->
{3835510} normal block at 0x000002AEA6774940, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835499} normal block at 0x000002AEA4925E50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835488} normal block at 0x000002AEA4926550, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835477} normal block at 0x000002AEA4926390, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835466} normal block at 0x000002AEA4926470, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835435} normal block at 0x000002AEA6718890, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835424} normal block at 0x000002AEA498B470, 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) : {3835421} normal block at 0x000002AEA491ECF0, 8 bytes long.
 Data: <  &#246;&#164;&#174;   > 00 00 F6 A4 AE 02 00 00 
{3834666} normal block at 0x000002AEA498BD60, 141 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 0x000002AEA491ED90, 8 bytes long.
 Data: <&#224;Pz&#166;&#174;   > E0 50 7A A6 AE 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002AEA4911EB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002AEA4912C30, 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 0x000002AEA4927240, 16 bytes long.
 Data: <Hy&#146;&#164;&#174;           > 48 79 92 A4 AE 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002AEA4926D40, 16 bytes long.
 Data: < y&#146;&#164;&#174;           > 20 79 92 A4 AE 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002AEA49227D0, 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 0x000002AEA4926E30, 16 bytes long.
 Data: <&#248;x&#146;&#164;&#174;           > F8 78 92 A4 AE 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002AEA4926980, 16 bytes long.
 Data: <&#208;x&#146;&#164;&#174;           > D0 78 92 A4 AE 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002AEA4926F70, 16 bytes long.
 Data: <&#168;x&#146;&#164;&#174;           > A8 78 92 A4 AE 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002AEA49267F0, 16 bytes long.
 Data: < x&#146;&#164;&#174;           > 80 78 92 A4 AE 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002AEA4926400, 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 0x000002AEA4926CA0, 16 bytes long.
 Data: <8 &#146;&#164;&#174;           > 38 16 92 A4 AE 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002AEA4922350, 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 0x000002AEA4926FC0, 16 bytes long.
 Data: <  &#146;&#164;&#174;           > 10 16 92 A4 AE 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002AEA4926C50, 16 bytes long.
 Data: <&#232; &#146;&#164;&#174;           > E8 15 92 A4 AE 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002AEA4926B60, 16 bytes long.
 Data: <&#192; &#146;&#164;&#174;           > C0 15 92 A4 AE 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002AEA4926DE0, 16 bytes long.
 Data: <  &#146;&#164;&#174;           > 98 15 92 A4 AE 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002AEA4926AC0, 16 bytes long.
 Data: <p &#146;&#164;&#174;           > 70 15 92 A4 AE 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002AEA4926F20, 16 bytes long.
 Data: <H &#146;&#164;&#174;           > 48 15 92 A4 AE 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002AEA49229B0, 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 0x000002AEA4926B10, 16 bytes long.
 Data: <  &#146;&#164;&#174;           > 20 15 92 A4 AE 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002AEA4921520, 320 bytes long.
 Data: < k&#146;&#164;&#174;   &#176;)&#146;&#164;&#174;   > 10 6B 92 A4 AE 02 00 00 B0 29 92 A4 AE 02 00 00 
{276} normal block at 0x000002AEA4926930, 16 bytes long.
 Data: <`x&#146;&#164;&#174;           > 60 78 92 A4 AE 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002AEA49267A0, 16 bytes long.
 Data: <8x&#146;&#164;&#174;           > 38 78 92 A4 AE 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002AEA4921CF0, 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 0x000002AEA4926BB0, 16 bytes long.
 Data: < x&#146;&#164;&#174;           > 10 78 92 A4 AE 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002AEA4922770, 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 0x000002AEA4927290, 16 bytes long.
 Data: <Xw&#146;&#164;&#174;           > 58 77 92 A4 AE 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002AEA49272E0, 16 bytes long.
 Data: <0w&#146;&#164;&#174;           > 30 77 92 A4 AE 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002AEA4926700, 16 bytes long.
 Data: < w&#146;&#164;&#174;           > 08 77 92 A4 AE 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002AEA4926C00, 16 bytes long.
 Data: <&#224;v&#146;&#164;&#174;           > E0 76 92 A4 AE 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002AEA49268E0, 16 bytes long.
 Data: <&#184;v&#146;&#164;&#174;           > B8 76 92 A4 AE 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002AEA49271A0, 16 bytes long.
 Data: < v&#146;&#164;&#174;           > 90 76 92 A4 AE 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002AEA4927150, 16 bytes long.
 Data: <&#240;`&#146;&#164;&#174;           > F0 60 92 A4 AE 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002AEA49260F0, 40 bytes long.
 Data: <Pq&#146;&#164;&#174;     q&#166;&#174;   > 50 71 92 A4 AE 02 00 00 90 88 71 A6 AE 02 00 00 
{262} normal block at 0x000002AEA4927510, 16 bytes long.
 Data: <pv&#146;&#164;&#174;           > 70 76 92 A4 AE 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002AEA4926A20, 16 bytes long.
 Data: <Hv&#146;&#164;&#174;           > 48 76 92 A4 AE 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002AEA4921FF0, 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 0x000002AEA4927060, 16 bytes long.
 Data: < v&#146;&#164;&#174;           > 20 76 92 A4 AE 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002AEA4927620, 992 bytes long.
 Data: <`p&#146;&#164;&#174;   &#240; &#146;&#164;&#174;   > 60 70 92 A4 AE 02 00 00 F0 1F 92 A4 AE 02 00 00 
{94} normal block at 0x000002AEA4921BD0, 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 0x000002AEA491E7F0, 16 bytes long.
 Data: <  &#145;&#164;&#174;           > 90 14 91 A4 AE 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002AEA4911490, 40 bytes long.
 Data: <&#240;&#231;&#145;&#164;&#174;   &#208; &#146;&#164;&#174;   > F0 E7 91 A4 AE 02 00 00 D0 1B 92 A4 AE 02 00 00 
{71} normal block at 0x000002AEA491E660, 16 bytes long.
 Data: < &#234;&#133; &#246;           > 80 EA 85 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002AEA491EC50, 16 bytes long.
 Data: <@&#233;&#133; &#246;           > 40 E9 85 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002AEA491E980, 16 bytes long.
 Data: <&#248;W&#130; &#246;           > F8 57 82 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002AEA491ED40, 16 bytes long.
 Data: <&#216;W&#130; &#246;           > D8 57 82 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002AEA491E7A0, 16 bytes long.
 Data: <P &#130; &#246;           > 50 04 82 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002AEA491E200, 16 bytes long.
 Data: <0 &#130; &#246;           > 30 04 82 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002AEA491E070, 16 bytes long.
 Data: <&#224; &#130; &#246;           > E0 02 82 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002AEA491ECA0, 16 bytes long.
 Data: <  &#130; &#246;           > 10 04 82 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002AEA491EA70, 16 bytes long.
 Data: <p &#130; &#246;           > 70 04 82 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002AEA491DEE0, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 80 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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