Task 38610592

Name MCL1_A26_A08_r0_4-QUICO_ATM_OpenFF_MCL1-2-6-RND5801_0
Workunit 31563467
Created 15 Apr 2026, 11:25:26 UTC
Sent 15 Apr 2026, 11:25:37 UTC
Report deadline 20 Apr 2026, 11:25:37 UTC
Received 15 Apr 2026, 17:00:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652006
Run time 4 hours 8 min 56 sec
CPU time 4 hours 8 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,306.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 484.89 MB
Peak swap size 12.52 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
05:52:27 (13892): wrapper (7.9.26016): starting
05:52:27 (13892): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
05:52:28 (13892): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:52:28 (13892): 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
09:59:12 (13892): C:/Windows/system32/cmd.exe exited; CPU time 14936.390625
09:59:12 (13892): 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: 216118460 bytes.
Dumping objects ->
{3835265} normal block at 0x0000028231320D80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x0000028231321560, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835243} normal block at 0x0000028231320920, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835232} normal block at 0x00000282313212C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x0000028231320ED0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835190} normal block at 0x00000282313CBB40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835179} normal block at 0x00000282314B81F0, 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) : {3835176} normal block at 0x000002822F806330, 8 bytes long.
 Data: <  u/&#130;   > 00 00 75 2F 82 02 00 00 
{3834554} normal block at 0x00000282314B7F70, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000002822F806290, 8 bytes long.
 Data: <pW21&#130;   > 70 57 32 31 82 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000002822F80FE20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002822F7FAE40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000002822F8113B0, 16 bytes long.
 Data: <(3 /&#130;           > 28 33 81 2F 82 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002822F8115E0, 16 bytes long.
 Data: < 3 /&#130;           > 00 33 81 2F 82 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002822F80C0D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000002822F811040, 16 bytes long.
 Data: <&#216;2 /&#130;           > D8 32 81 2F 82 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002822F810C80, 16 bytes long.
 Data: <&#176;2 /&#130;           > B0 32 81 2F 82 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002822F810FF0, 16 bytes long.
 Data: < 2 /&#130;           > 88 32 81 2F 82 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002822F810DC0, 16 bytes long.
 Data: <`2 /&#130;           > 60 32 81 2F 82 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002822F80AB40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000002822F811B80, 16 bytes long.
 Data: < [ /&#130;           > 18 5B 7F 2F 82 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002822F80C7F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000002822F810FA0, 16 bytes long.
 Data: <&#240;Z /&#130;           > F0 5A 7F 2F 82 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002822F811360, 16 bytes long.
 Data: <&#200;Z /&#130;           > C8 5A 7F 2F 82 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002822F8116D0, 16 bytes long.
 Data: <&#160;Z /&#130;           > A0 5A 7F 2F 82 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002822F810F50, 16 bytes long.
 Data: <xZ /&#130;           > 78 5A 7F 2F 82 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002822F811130, 16 bytes long.
 Data: <PZ /&#130;           > 50 5A 7F 2F 82 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002822F810C30, 16 bytes long.
 Data: <(Z /&#130;           > 28 5A 7F 2F 82 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002822F80C070, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000002822F8110E0, 16 bytes long.
 Data: < Z /&#130;           > 00 5A 7F 2F 82 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002822F7F5A00, 320 bytes long.
 Data: <&#224;  /&#130;   p&#192; /&#130;   > E0 10 81 2F 82 02 00 00 70 C0 80 2F 82 02 00 00 
{269} normal block at 0x000002822F811720, 16 bytes long.
 Data: <@2 /&#130;           > 40 32 81 2F 82 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002822F811220, 16 bytes long.
 Data: < 2 /&#130;           > 18 32 81 2F 82 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002822F80BFB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000002822F811590, 16 bytes long.
 Data: <&#240;1 /&#130;           > F0 31 81 2F 82 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002822F80C970, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000002822F811B30, 16 bytes long.
 Data: <81 /&#130;           > 38 31 81 2F 82 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002822F811770, 16 bytes long.
 Data: < 1 /&#130;           > 10 31 81 2F 82 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002822F811090, 16 bytes long.
 Data: <&#232;0 /&#130;           > E8 30 81 2F 82 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002822F811A90, 16 bytes long.
 Data: <&#192;0 /&#130;           > C0 30 81 2F 82 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002822F810EB0, 16 bytes long.
 Data: < 0 /&#130;           > 98 30 81 2F 82 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002822F811540, 16 bytes long.
 Data: <p0 /&#130;           > 70 30 81 2F 82 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002822F8114A0, 16 bytes long.
 Data: <&#160;&#168; /&#130;           > A0 A8 80 2F 82 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002822F80A8A0, 40 bytes long.
 Data: <&#160;  /&#130;   @&#187;<1&#130;   > A0 14 81 2F 82 02 00 00 40 BB 3C 31 82 02 00 00 
{255} normal block at 0x000002822F811A40, 16 bytes long.
 Data: <P0 /&#130;           > 50 30 81 2F 82 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002822F811810, 16 bytes long.
 Data: <(0 /&#130;           > 28 30 81 2F 82 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002822F80BE90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000002822F8119A0, 16 bytes long.
 Data: < 0 /&#130;           > 00 30 81 2F 82 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000002822F813000, 992 bytes long.
 Data: <&#160;  /&#130;    &#190; /&#130;   > A0 19 81 2F 82 02 00 00 90 BE 80 2F 82 02 00 00 
{87} normal block at 0x000002822F80BB90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000002822F805C50, 16 bytes long.
 Data: < &#172; /&#130;           > 90 AC 80 2F 82 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000002822F80AC90, 40 bytes long.
 Data: <P\ /&#130;    &#187; /&#130;   > 50 5C 80 2F 82 02 00 00 90 BB 80 2F 82 02 00 00 
{64} normal block at 0x000002822F806740, 16 bytes long.
 Data: < &#234;` &#247;           > 80 EA 60 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002822F806380, 16 bytes long.
 Data: <@&#233;` &#247;           > 40 E9 60 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002822F806970, 16 bytes long.
 Data: <&#248;W] &#247;           > F8 57 5D 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002822F806470, 16 bytes long.
 Data: <&#216;W] &#247;           > D8 57 5D 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002822F805C00, 16 bytes long.
 Data: <P ] &#247;           > 50 04 5D 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002822F8066F0, 16 bytes long.
 Data: <0 ] &#247;           > 30 04 5D 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002822F806650, 16 bytes long.
 Data: <&#224; ] &#247;           > E0 02 5D 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002822F8069C0, 16 bytes long.
 Data: <  ] &#247;           > 10 04 5D 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002822F805ED0, 16 bytes long.
 Data: <p ] &#247;           > 70 04 5D 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002822F805B10, 16 bytes long.
 Data: < &#192;[ &#247;           > 18 C0 5B 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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