Task 38606387

Name MCL1_A09_A40_r0_5-QUICO_ATM_OpenFF_MCL1-0-6-RND8446_0
Workunit 31560179
Created 14 Apr 2026, 8:01:26 UTC
Sent 14 Apr 2026, 8:01:27 UTC
Report deadline 19 Apr 2026, 8:01:27 UTC
Received 14 Apr 2026, 10:10:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638290
Run time 2 hours 8 min 8 sec
CPU time 2 hours 0 min 40 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 52,232.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 509.36 MB
Peak swap size 12.71 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
04:02:33 (30276): wrapper (7.9.26016): starting
04:02:33 (30276): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A40_0.pdb
QB_A09_A40_0.xml
QB_A09_A40.inpcrd
QB_A09_A40_input.yaml
QB_A09_A40.pdb
QB_A09_A40.prmtop
QB_A09_A40_sys.xml
run.bat
run.sh
04:02:34 (30276): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:02:34 (30276): 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\33\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\33\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
06:09:50 (30276): C:/Windows/system32/cmd.exe exited; CPU time 7240.906250
06:09:50 (30276): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 150294623 bytes.
Dumping objects ->
{3835270} normal block at 0x0000022CA387DFF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x0000022CA1AF4BB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x0000022CA1AF4B40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835237} normal block at 0x0000022CA1AF4AD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x0000022CA1AF4A60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835195} normal block at 0x0000022CA38CB000, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x0000022CA1B59F60, 140 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) : {3835181} normal block at 0x0000022CA1AED250, 8 bytes long.
 Data: <   &#162;,   > 00 00 17 A2 2C 02 00 00 
{3834563} normal block at 0x0000022CA1B5A510, 140 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 0x0000022CA1AED020, 8 bytes long.
 Data: <&#176;O&#146;&#163;,   > B0 4F 92 A3 2C 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000022CA1AE0E10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022CA1AE2570, 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 0x0000022CA1AF59D0, 16 bytes long.
 Data: <&#216;e&#175;&#161;,           > D8 65 AF A1 2C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022CA1AF5DE0, 16 bytes long.
 Data: <&#176;e&#175;&#161;,           > B0 65 AF A1 2C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022CA1AF0BE0, 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 0x0000022CA1AF6150, 16 bytes long.
 Data: < e&#175;&#161;,           > 88 65 AF A1 2C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022CA1AF5840, 16 bytes long.
 Data: <`e&#175;&#161;,           > 60 65 AF A1 2C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022CA1AF5750, 16 bytes long.
 Data: <8e&#175;&#161;,           > 38 65 AF A1 2C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022CA1AF5FC0, 16 bytes long.
 Data: < e&#175;&#161;,           > 10 65 AF A1 2C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022CA1AF4D00, 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 0x0000022CA1AF6010, 16 bytes long.
 Data: <&#184; &#174;&#161;,           > B8 16 AE A1 2C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022CA1AF1300, 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 0x0000022CA1AF5700, 16 bytes long.
 Data: <  &#174;&#161;,           > 90 16 AE A1 2C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022CA1AF5D90, 16 bytes long.
 Data: <h &#174;&#161;,           > 68 16 AE A1 2C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022CA1AF5980, 16 bytes long.
 Data: <@ &#174;&#161;,           > 40 16 AE A1 2C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022CA1AF5660, 16 bytes long.
 Data: <  &#174;&#161;,           > 18 16 AE A1 2C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022CA1AF54D0, 16 bytes long.
 Data: <&#240; &#174;&#161;,           > F0 15 AE A1 2C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022CA1AF5C50, 16 bytes long.
 Data: <&#200; &#174;&#161;,           > C8 15 AE A1 2C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022CA1AF0F40, 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 0x0000022CA1AF5B60, 16 bytes long.
 Data: <&#160; &#174;&#161;,           > A0 15 AE A1 2C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022CA1AE15A0, 320 bytes long.
 Data: <`[&#175;&#161;,   @ &#175;&#161;,   > 60 5B AF A1 2C 02 00 00 40 0F AF A1 2C 02 00 00 
{274} normal block at 0x0000022CA1AF55C0, 16 bytes long.
 Data: <&#240;d&#175;&#161;,           > F0 64 AF A1 2C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022CA1AF58E0, 16 bytes long.
 Data: <&#200;d&#175;&#161;,           > C8 64 AF A1 2C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022CA1AF0A00, 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 0x0000022CA1AF5390, 16 bytes long.
 Data: <&#160;d&#175;&#161;,           > A0 64 AF A1 2C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022CA1AF0EE0, 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 0x0000022CA1AF57F0, 16 bytes long.
 Data: <&#232;c&#175;&#161;,           > E8 63 AF A1 2C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022CA1AF5C00, 16 bytes long.
 Data: <&#192;c&#175;&#161;,           > C0 63 AF A1 2C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022CA1AF53E0, 16 bytes long.
 Data: < c&#175;&#161;,           > 98 63 AF A1 2C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022CA1AF5A70, 16 bytes long.
 Data: <pc&#175;&#161;,           > 70 63 AF A1 2C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022CA1AF5CF0, 16 bytes long.
 Data: <Hc&#175;&#161;,           > 48 63 AF A1 2C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022CA1AF57A0, 16 bytes long.
 Data: < c&#175;&#161;,           > 20 63 AF A1 2C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022CA1AF5930, 16 bytes long.
 Data: <0H&#175;&#161;,           > 30 48 AF A1 2C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022CA1AF4830, 40 bytes long.
 Data: <0Y&#175;&#161;,    &#176;&#140;&#163;,   > 30 59 AF A1 2C 02 00 00 00 B0 8C A3 2C 02 00 00 
{260} normal block at 0x0000022CA1AF60B0, 16 bytes long.
 Data: < c&#175;&#161;,           > 00 63 AF A1 2C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022CA1AF5A20, 16 bytes long.
 Data: <&#216;b&#175;&#161;,           > D8 62 AF A1 2C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022CA1AF09A0, 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 0x0000022CA1AF5480, 16 bytes long.
 Data: <&#176;b&#175;&#161;,           > B0 62 AF A1 2C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022CA1AF62B0, 992 bytes long.
 Data: < T&#175;&#161;,   &#160;	&#175;&#161;,   > 80 54 AF A1 2C 02 00 00 A0 09 AF A1 2C 02 00 00 
{92} normal block at 0x0000022CA1AF0D00, 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 0x0000022CA1AED200, 16 bytes long.
 Data: <&#224; &#175;&#161;,           > E0 06 AF A1 2C 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000022CA1AF06E0, 40 bytes long.
 Data: < &#210;&#174;&#161;,     &#175;&#161;,   > 00 D2 AE A1 2C 02 00 00 00 0D AF A1 2C 02 00 00 
{69} normal block at 0x0000022CA1AEDB10, 16 bytes long.
 Data: < &#234;&#203; &#246;           > 80 EA CB 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022CA1AECF80, 16 bytes long.
 Data: <@&#233;&#203; &#246;           > 40 E9 CB 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022CA1AED520, 16 bytes long.
 Data: <&#248;W&#200; &#246;           > F8 57 C8 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022CA1AEDE80, 16 bytes long.
 Data: <&#216;W&#200; &#246;           > D8 57 C8 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022CA1AED2A0, 16 bytes long.
 Data: <P &#200; &#246;           > 50 04 C8 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022CA1AED930, 16 bytes long.
 Data: <0 &#200; &#246;           > 30 04 C8 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022CA1AEDA20, 16 bytes long.
 Data: <&#224; &#200; &#246;           > E0 02 C8 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022CA1AEDCF0, 16 bytes long.
 Data: <  &#200; &#246;           > 10 04 C8 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022CA1AED0C0, 16 bytes long.
 Data: <p &#200; &#246;           > 70 04 C8 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022CA1AED570, 16 bytes long.
 Data: < &#192;&#198; &#246;           > 18 C0 C6 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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