Task 38627133

Name MCL1_RE_A33_A36_r0_1-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-1-6-RND4813_0
Workunit 31577152
Created 24 Apr 2026, 11:03:49 UTC
Sent 24 Apr 2026, 11:04:01 UTC
Report deadline 29 Apr 2026, 11:04:01 UTC
Received 24 Apr 2026, 20:52:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652185
Run time 1 hours 41 min 58 sec
CPU time 1 hours 41 min 45 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,756.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 495.33 MB
Peak swap size 6.65 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:10:29 (28448): wrapper (7.9.26016): starting
21:10:29 (28448): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A36_0.pdb
QB_A33_A36_0.xml
QB_A33_A36.inpcrd
QB_A33_A36_input.yaml
QB_A33_A36.pdb
QB_A33_A36.prmtop
QB_A33_A36_sys.xml
run.bat
run.sh
21:10:30 (28448): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:10:30 (28448): 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\3\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\3\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
22:51:54 (28448): C:/Windows/system32/cmd.exe exited; CPU time 6105.812500
22:51:54 (28448): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 99492981 bytes.
Dumping objects ->
{3835225} normal block at 0x000002493B028E30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x000002493B029450, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x00000249393F0840, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835192} normal block at 0x00000249393F0DF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x00000249393F0D80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835150} normal block at 0x000002493AFD6890, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835139} normal block at 0x000002493944EED0, 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) : {3835136} normal block at 0x00000249393EE8C0, 8 bytes long.
 Data: <  u9I   > 00 00 75 39 49 02 00 00 
{3834539} normal block at 0x000002493944EE00, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x00000249393EE3C0, 8 bytes long.
 Data: < i?9I   > 00 69 3F 39 49 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000249393E1FE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000249393DF760, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000249393F7660, 16 bytes long.
 Data: <&#216; ?9I           > D8 80 3F 39 49 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000249393F7390, 16 bytes long.
 Data: <&#176; ?9I           > B0 80 3F 39 49 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000249393F1A80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000249393F6FD0, 16 bytes long.
 Data: <  ?9I           > 88 80 3F 39 49 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000249393F7D40, 16 bytes long.
 Data: <` ?9I           > 60 80 3F 39 49 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000249393F6E90, 16 bytes long.
 Data: <8 ?9I           > 38 80 3F 39 49 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000249393F7AC0, 16 bytes long.
 Data: <  ?9I           > 10 80 3F 39 49 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000249393F08B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x00000249393F6E40, 16 bytes long.
 Data: <  >9I           > 18 07 3E 39 49 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000249393F1EA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000249393F7340, 16 bytes long.
 Data: <&#240; >9I           > F0 06 3E 39 49 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000249393F77A0, 16 bytes long.
 Data: <&#200; >9I           > C8 06 3E 39 49 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000249393F72A0, 16 bytes long.
 Data: <&#160; >9I           > A0 06 3E 39 49 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000249393F71B0, 16 bytes long.
 Data: <x >9I           > 78 06 3E 39 49 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000249393F7C00, 16 bytes long.
 Data: <P >9I           > 50 06 3E 39 49 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000249393F7A70, 16 bytes long.
 Data: <( >9I           > 28 06 3E 39 49 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000249393F1E40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000249393F7200, 16 bytes long.
 Data: <  >9I           > 00 06 3E 39 49 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000249393E0600, 320 bytes long.
 Data: < r?9I   @ ?9I   > 00 72 3F 39 49 02 00 00 40 1E 3F 39 49 02 00 00 
{274} normal block at 0x00000249393F7A20, 16 bytes long.
 Data: <&#240; ?9I           > F0 7F 3F 39 49 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000249393F6DF0, 16 bytes long.
 Data: <&#200; ?9I           > C8 7F 3F 39 49 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000249393F16C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x00000249393F79D0, 16 bytes long.
 Data: <&#160; ?9I           > A0 7F 3F 39 49 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000249393F2020, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x00000249393F7CF0, 16 bytes long.
 Data: <&#232;~?9I           > E8 7E 3F 39 49 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000249393F6F30, 16 bytes long.
 Data: <&#192;~?9I           > C0 7E 3F 39 49 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000249393F7980, 16 bytes long.
 Data: < ~?9I           > 98 7E 3F 39 49 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000249393F76B0, 16 bytes long.
 Data: <p~?9I           > 70 7E 3F 39 49 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000249393F7B10, 16 bytes long.
 Data: <H~?9I           > 48 7E 3F 39 49 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000249393F7570, 16 bytes long.
 Data: < ~?9I           > 20 7E 3F 39 49 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000249393F7160, 16 bytes long.
 Data: < 	?9I           > 20 09 3F 39 49 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000249393F0920, 40 bytes long.
 Data: <`q?9I    h&#253;:I   > 60 71 3F 39 49 02 00 00 90 68 FD 3A 49 02 00 00 
{260} normal block at 0x00000249393F7930, 16 bytes long.
 Data: < ~?9I           > 00 7E 3F 39 49 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000249393F7110, 16 bytes long.
 Data: <&#216;}?9I           > D8 7D 3F 39 49 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000249393F1660, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x00000249393F70C0, 16 bytes long.
 Data: <&#176;}?9I           > B0 7D 3F 39 49 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000249393F7DB0, 992 bytes long.
 Data: <&#192;p?9I   ` ?9I   > C0 70 3F 39 49 02 00 00 60 16 3F 39 49 02 00 00 
{92} normal block at 0x00000249393F14E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x00000249393EE550, 16 bytes long.
 Data: <@&#198;=9I           > 40 C6 3D 39 49 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000249393DC640, 40 bytes long.
 Data: <P&#229;>9I   &#224; ?9I   > 50 E5 3E 39 49 02 00 00 E0 14 3F 39 49 02 00 00 
{69} normal block at 0x00000249393EE1E0, 16 bytes long.
 Data: < &#234; &#224;&#246;           > 80 EA 90 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000249393EE9B0, 16 bytes long.
 Data: <@&#233; &#224;&#246;           > 40 E9 90 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000249393EE410, 16 bytes long.
 Data: <&#248;W &#224;&#246;           > F8 57 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000249393EDFB0, 16 bytes long.
 Data: <&#216;W &#224;&#246;           > D8 57 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000249393EE640, 16 bytes long.
 Data: <P  &#224;&#246;           > 50 04 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000249393EE190, 16 bytes long.
 Data: <0  &#224;&#246;           > 30 04 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000249393EE140, 16 bytes long.
 Data: <&#224;  &#224;&#246;           > E0 02 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000249393EE000, 16 bytes long.
 Data: <   &#224;&#246;           > 10 04 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000249393EE870, 16 bytes long.
 Data: <p  &#224;&#246;           > 70 04 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000249393EE0F0, 16 bytes long.
 Data: < &#192;&#139;&#224;&#246;           > 18 C0 8B E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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