Task 38612000

Name MCL1_A20_A04_r0_3-QUICO_ATM_OpenFF_MCL1-2-6-RND6430_0
Workunit 31564655
Created 16 Apr 2026, 1:52:11 UTC
Sent 16 Apr 2026, 1:52:25 UTC
Report deadline 21 Apr 2026, 1:52:25 UTC
Received 16 Apr 2026, 6:56:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649996
Run time 3 hours 43 min 20 sec
CPU time 3 hours 43 min 20 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,744.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 537.33 MB
Peak swap size 24.62 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:25:06 (9472): wrapper (7.9.26016): starting
05:25:06 (9472): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A04_0.pdb
QB_A20_A04_0.xml
QB_A20_A04.inpcrd
QB_A20_A04_input.yaml
QB_A20_A04.pdb
QB_A20_A04.prmtop
QB_A20_A04_sys.xml
run.bat
run.sh
05:25:07 (9472): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:25:07 (9472): 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\20\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\20\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
09:01:00 (9472): C:/Windows/system32/cmd.exe exited; CPU time 13400.390625
09:01:00 (9472): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 201853784 bytes.
Dumping objects ->
{3835226} normal block at 0x000001C49FDCA150, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835215} normal block at 0x000001C49DE02430, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x000001C49DE022E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835193} normal block at 0x000001C49DE02190, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x000001C49DE02350, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835151} normal block at 0x000001C49FD6A940, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835140} normal block at 0x000001C49FD6D9C0, 85 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) : {3835137} normal block at 0x000001C49DDFC780, 8 bytes long.
 Data: <  &#149;&#159;&#196;   > 00 00 95 9F C4 01 00 00 
{3834532} normal block at 0x000001C49FD6E0A0, 85 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 0x000001C49DDFBCE0, 8 bytes long.
 Data: < &#147;&#220;&#159;&#196;   > 20 93 DC 9F C4 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001C49DDFADD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C49DDF6700, 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 0x000001C49DE03090, 16 bytes long.
 Data: <x=&#224; &#196;           > 78 3D E0 9D C4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C49DE02820, 16 bytes long.
 Data: <P=&#224; &#196;           > 50 3D E0 9D C4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C49DE019C0, 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 0x000001C49DE02F00, 16 bytes long.
 Data: <(=&#224; &#196;           > 28 3D E0 9D C4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C49DE02CD0, 16 bytes long.
 Data: < =&#224; &#196;           > 00 3D E0 9D C4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C49DE02C30, 16 bytes long.
 Data: <&#216;<&#224; &#196;           > D8 3C E0 9D C4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C49DE02B40, 16 bytes long.
 Data: <&#176;<&#224; &#196;           > B0 3C E0 9D C4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C49DE024A0, 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 0x000001C49DE02730, 16 bytes long.
 Data: <8&#232;&#222; &#196;           > 38 E8 DE 9D C4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C49DE01420, 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 0x000001C49DE02D70, 16 bytes long.
 Data: < &#232;&#222; &#196;           > 10 E8 DE 9D C4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C49DE02AA0, 16 bytes long.
 Data: <&#232;&#231;&#222; &#196;           > E8 E7 DE 9D C4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C49DE02EB0, 16 bytes long.
 Data: <&#192;&#231;&#222; &#196;           > C0 E7 DE 9D C4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C49DE02A50, 16 bytes long.
 Data: < &#231;&#222; &#196;           > 98 E7 DE 9D C4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C49DE02AF0, 16 bytes long.
 Data: <p&#231;&#222; &#196;           > 70 E7 DE 9D C4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C49DE03130, 16 bytes long.
 Data: <H&#231;&#222; &#196;           > 48 E7 DE 9D C4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C49DE012A0, 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 0x000001C49DE03040, 16 bytes long.
 Data: < &#231;&#222; &#196;           > 20 E7 DE 9D C4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C49DDEE720, 320 bytes long.
 Data: <@0&#224; &#196;   &#160; &#224; &#196;   > 40 30 E0 9D C4 01 00 00 A0 12 E0 9D C4 01 00 00 
{270} normal block at 0x000001C49DE027D0, 16 bytes long.
 Data: < <&#224; &#196;           > 90 3C E0 9D C4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C49DE02B90, 16 bytes long.
 Data: <h<&#224; &#196;           > 68 3C E0 9D C4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C49DE01960, 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 0x000001C49DE02C80, 16 bytes long.
 Data: <@<&#224; &#196;           > 40 3C E0 9D C4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C49DE01600, 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 0x000001C49DE033B0, 16 bytes long.
 Data: < ;&#224; &#196;           > 88 3B E0 9D C4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C49DE02E60, 16 bytes long.
 Data: <`;&#224; &#196;           > 60 3B E0 9D C4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C49DE02BE0, 16 bytes long.
 Data: <8;&#224; &#196;           > 38 3B E0 9D C4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C49DE030E0, 16 bytes long.
 Data: < ;&#224; &#196;           > 10 3B E0 9D C4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C49DE02A00, 16 bytes long.
 Data: <&#232;:&#224; &#196;           > E8 3A E0 9D C4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C49DE026E0, 16 bytes long.
 Data: <&#192;:&#224; &#196;           > C0 3A E0 9D C4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C49DE02E10, 16 bytes long.
 Data: <&#208; &#224; &#196;           > D0 1F E0 9D C4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C49DE01FD0, 40 bytes long.
 Data: < .&#224; &#196;   @&#169;&#214;&#159;&#196;   > 10 2E E0 9D C4 01 00 00 40 A9 D6 9F C4 01 00 00 
{256} normal block at 0x000001C49DE02960, 16 bytes long.
 Data: <&#160;:&#224; &#196;           > A0 3A E0 9D C4 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001C49DE02910, 16 bytes long.
 Data: <x:&#224; &#196;           > 78 3A E0 9D C4 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001C49DE00C40, 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 0x000001C49DE02DC0, 16 bytes long.
 Data: <P:&#224; &#196;           > 50 3A E0 9D C4 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001C49DE03A50, 992 bytes long.
 Data: <&#192;-&#224; &#196;   @ &#224; &#196;   > C0 2D E0 9D C4 01 00 00 40 0C E0 9D C4 01 00 00 
{88} normal block at 0x000001C49DE00FA0, 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 0x000001C49DDFC370, 16 bytes long.
 Data: <&#208;&#187;&#223; &#196;           > D0 BB DF 9D C4 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001C49DDFBBD0, 40 bytes long.
 Data: <p&#195;&#223; &#196;   &#160; &#224; &#196;   > 70 C3 DF 9D C4 01 00 00 A0 0F E0 9D C4 01 00 00 
{65} normal block at 0x000001C49DDFC5A0, 16 bytes long.
 Data: < &#234;6 &#246;           > 80 EA 36 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C49DDFCAF0, 16 bytes long.
 Data: <@&#233;6 &#246;           > 40 E9 36 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C49DDFC190, 16 bytes long.
 Data: <&#248;W3 &#246;           > F8 57 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C49DDFCC30, 16 bytes long.
 Data: <&#216;W3 &#246;           > D8 57 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C49DDFBD30, 16 bytes long.
 Data: <P 3 &#246;           > 50 04 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C49DDFC8C0, 16 bytes long.
 Data: <0 3 &#246;           > 30 04 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C49DDFBE20, 16 bytes long.
 Data: <&#224; 3 &#246;           > E0 02 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001C49DDFC910, 16 bytes long.
 Data: <  3 &#246;           > 10 04 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001C49DDFC7D0, 16 bytes long.
 Data: <p 3 &#246;           > 70 04 33 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001C49DDFBF60, 16 bytes long.
 Data: < &#192;1 &#246;           > 18 C0 31 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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