Task 38622881

Name MCL1_A01_A09_r0_2-QUICO_ATM_OpenFF_MCL1-3-6-RND7951_0
Workunit 31573577
Created 21 Apr 2026, 1:04:15 UTC
Sent 21 Apr 2026, 1:04:23 UTC
Report deadline 26 Apr 2026, 1:04:23 UTC
Received 21 Apr 2026, 14:51:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638061
Run time 2 hours 59 min 6 sec
CPU time 2 hours 58 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,398.56 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 509.82 MB
Peak swap size 12.55 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:50:41 (16920): wrapper (7.9.26016): starting
06:50:41 (16920): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A09_0.pdb
QB_A01_A09_0.xml
QB_A01_A09.inpcrd
QB_A01_A09_input.yaml
QB_A01_A09.pdb
QB_A01_A09.prmtop
QB_A01_A09_sys.xml
run.bat
run.sh
06:50:42 (16920): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:50:42 (16920): 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
09:49:06 (16920): C:/Windows/system32/cmd.exe exited; CPU time 10736.437500
09:49:06 (16920): 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: 146138025 bytes.
Dumping objects ->
{3835227} normal block at 0x000001DB3EA94800, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x000001DB3EA94720, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835205} normal block at 0x000001DB3EA94B10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835194} normal block at 0x000001DB3EA94790, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835183} normal block at 0x000001DB3EA94A30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835152} normal block at 0x000001DB407E5D80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835141} normal block at 0x000001DB407FE930, 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) : {3835138} normal block at 0x000001DB3EA8DE00, 8 bytes long.
 Data: <   @&#219;   > 00 00 90 40 DB 01 00 00 
{3834536} normal block at 0x000001DB407FE3B0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001DB3EA8DA90, 8 bytes long.
 Data: < &#214;&#167;>&#219;   > 20 D6 A7 3E DB 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001DB3EA80EF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001DB3EA82620, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001DB3EA95640, 16 bytes long.
 Data: <&#200;d&#169;>&#219;           > C8 64 A9 3E DB 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DB3EA958C0, 16 bytes long.
 Data: <&#160;d&#169;>&#219;           > A0 64 A9 3E DB 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DB3EA90890, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001DB3EA955A0, 16 bytes long.
 Data: <xd&#169;>&#219;           > 78 64 A9 3E DB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DB3EA96130, 16 bytes long.
 Data: <Pd&#169;>&#219;           > 50 64 A9 3E DB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DB3EA95870, 16 bytes long.
 Data: <(d&#169;>&#219;           > 28 64 A9 3E DB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DB3EA960E0, 16 bytes long.
 Data: < d&#169;>&#219;           > 00 64 A9 3E DB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DB3EA946B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001DB3EA95D70, 16 bytes long.
 Data: <8 &#168;>&#219;           > 38 06 A8 3E DB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DB3EA90CB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001DB3EA95370, 16 bytes long.
 Data: <  &#168;>&#219;           > 10 06 A8 3E DB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DB3EA95320, 16 bytes long.
 Data: <&#232; &#168;>&#219;           > E8 05 A8 3E DB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DB3EA959B0, 16 bytes long.
 Data: <&#192; &#168;>&#219;           > C0 05 A8 3E DB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DB3EA95FF0, 16 bytes long.
 Data: <  &#168;>&#219;           > 98 05 A8 3E DB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DB3EA95B90, 16 bytes long.
 Data: <p &#168;>&#219;           > 70 05 A8 3E DB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DB3EA95F00, 16 bytes long.
 Data: <H &#168;>&#219;           > 48 05 A8 3E DB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DB3EA906B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001DB3EA95730, 16 bytes long.
 Data: <  &#168;>&#219;           > 20 05 A8 3E DB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DB3EA80520, 320 bytes long.
 Data: <0W&#169;>&#219;   &#176; &#169;>&#219;   > 30 57 A9 3E DB 01 00 00 B0 06 A9 3E DB 01 00 00 
{273} normal block at 0x000001DB3EA95B40, 16 bytes long.
 Data: <&#224;c&#169;>&#219;           > E0 63 A9 3E DB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DB3EA95550, 16 bytes long.
 Data: <&#184;c&#169;>&#219;           > B8 63 A9 3E DB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DB3EA90C50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001DB3EA95C80, 16 bytes long.
 Data: < c&#169;>&#219;           > 90 63 A9 3E DB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DB3EA90EF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001DB3EA95A00, 16 bytes long.
 Data: <&#216;b&#169;>&#219;           > D8 62 A9 3E DB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DB3EA95FA0, 16 bytes long.
 Data: <&#176;b&#169;>&#219;           > B0 62 A9 3E DB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DB3EA95E10, 16 bytes long.
 Data: < b&#169;>&#219;           > 88 62 A9 3E DB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DB3EA96090, 16 bytes long.
 Data: <`b&#169;>&#219;           > 60 62 A9 3E DB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DB3EA95C30, 16 bytes long.
 Data: <8b&#169;>&#219;           > 38 62 A9 3E DB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DB3EA954B0, 16 bytes long.
 Data: < b&#169;>&#219;           > 10 62 A9 3E DB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DB3EA955F0, 16 bytes long.
 Data: <&#208;L&#169;>&#219;           > D0 4C A9 3E DB 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DB3EA94CD0, 40 bytes long.
 Data: <&#240;U&#169;>&#219;    ]~@&#219;   > F0 55 A9 3E DB 01 00 00 80 5D 7E 40 DB 01 00 00 
{259} normal block at 0x000001DB3EA95AF0, 16 bytes long.
 Data: <&#240;a&#169;>&#219;           > F0 61 A9 3E DB 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DB3EA956E0, 16 bytes long.
 Data: <&#200;a&#169;>&#219;           > C8 61 A9 3E DB 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001DB3EA90B30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001DB3EA96040, 16 bytes long.
 Data: <&#160;a&#169;>&#219;           > A0 61 A9 3E DB 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001DB3EA961A0, 992 bytes long.
 Data: <@`&#169;>&#219;   0 &#169;>&#219;   > 40 60 A9 3E DB 01 00 00 30 0B A9 3E DB 01 00 00 
{91} normal block at 0x000001DB3EA91490, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001DB3EA8DA40, 16 bytes long.
 Data: <@&#240;&#167;>&#219;           > 40 F0 A7 3E DB 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001DB3EA7F040, 40 bytes long.
 Data: <@&#218;&#168;>&#219;     &#169;>&#219;   > 40 DA A8 3E DB 01 00 00 90 14 A9 3E DB 01 00 00 
{68} normal block at 0x000001DB3EA8D9A0, 16 bytes long.
 Data: < &#234; g&#247;           > 80 EA 02 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DB3EA8DB80, 16 bytes long.
 Data: <@&#233; g&#247;           > 40 E9 02 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DB3EA8DD10, 16 bytes long.
 Data: <&#248;W&#255;f&#247;           > F8 57 FF 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DB3EA8DC20, 16 bytes long.
 Data: <&#216;W&#255;f&#247;           > D8 57 FF 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DB3EA8D810, 16 bytes long.
 Data: <P &#255;f&#247;           > 50 04 FF 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DB3EA8CF50, 16 bytes long.
 Data: <0 &#255;f&#247;           > 30 04 FF 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DB3EA8D630, 16 bytes long.
 Data: <&#224; &#255;f&#247;           > E0 02 FF 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DB3EA8CFA0, 16 bytes long.
 Data: <  &#255;f&#247;           > 10 04 FF 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DB3EA8D130, 16 bytes long.
 Data: <p &#255;f&#247;           > 70 04 FF 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001DB3EA8DD60, 16 bytes long.
 Data: < &#192;&#253;f&#247;           > 18 C0 FD 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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