Task 38612716

Name MCL1_A36_A22_r0_4-QUICO_ATM_OpenFF_MCL1-5-6-RND9355_0
Workunit 31565292
Created 16 Apr 2026, 10:46:44 UTC
Sent 16 Apr 2026, 10:46:50 UTC
Report deadline 21 Apr 2026, 10:46:50 UTC
Received 16 Apr 2026, 20:10:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652012
Run time 9 hours 19 min 43 sec
CPU time 9 hours 19 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,143.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 431.41 MB
Peak swap size 4.91 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
17:48:09 (11420): wrapper (7.9.26016): starting
17:48:09 (11420): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A36_A22_0.pdb
QB_A36_A22_0.xml
QB_A36_A22.inpcrd
QB_A36_A22_input.yaml
QB_A36_A22.pdb
QB_A36_A22.prmtop
QB_A36_A22_sys.xml
run.bat
run.sh
17:48:10 (11420): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:48:10 (11420): 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 'D:\BOINCDATA\slots\1\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 'D:\BOINCDATA\slots\1\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
03:07:02 (11420): C:/Windows/system32/cmd.exe exited; CPU time 33552.281250
03:07:02 (11420): 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: 422551477 bytes.
Dumping objects ->
{3835306} normal block at 0x000002032B7759C0, 48 bytes long.
 Data: <PATH=D:\BOINCDAT> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 44 41 54 
{3835295} normal block at 0x000002032D3D4590, 32 bytes long.
 Data: <HOME=D:\BOINCDAT> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 44 41 54 
{3835284} normal block at 0x000002032D3D3630, 32 bytes long.
 Data: <TMP=D:\BOINCDATA> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 44 41 54 41 
{3835273} normal block at 0x000002032D3D4890, 32 bytes long.
 Data: <TEMP=D:\BOINCDAT> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 44 41 54 
{3835262} normal block at 0x000002032D3D3C90, 32 bytes long.
 Data: <TMPDIR=D:\BOINCD> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 44 
{3835231} normal block at 0x000002032B775B80, 48 bytes long.
 Data: <PATH=D:\BOINCDAT> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 44 41 54 
{3835220} normal block at 0x000002032D274530, 180 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) : {3835217} normal block at 0x000002032B746F50, 8 bytes long.
 Data: <  r+    > 00 00 72 2B 03 02 00 00 
{3834576} normal block at 0x000002032D274350, 180 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 0x000002032B746B40, 8 bytes long.
 Data: <P&#178;&#130;+    > 50 B2 82 2B 03 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000002032B7514D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002032B735C30, 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 0x000002032B752E20, 16 bytes long.
 Data: <&#200;5u+            > C8 35 75 2B 03 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002032B752830, 16 bytes long.
 Data: <&#160;5u+            > A0 35 75 2B 03 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002032B74C680, 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 0x000002032B7526A0, 16 bytes long.
 Data: <x5u+            > 78 35 75 2B 03 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002032B753190, 16 bytes long.
 Data: <P5u+            > 50 35 75 2B 03 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002032B752330, 16 bytes long.
 Data: <(5u+            > 28 35 75 2B 03 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002032B753140, 16 bytes long.
 Data: < 5u+            > 00 35 75 2B 03 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002032B74B310, 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 0x000002032B752BA0, 16 bytes long.
 Data: <&#200;[s+            > C8 5B 73 2B 03 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002032B74CB60, 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 0x000002032B752970, 16 bytes long.
 Data: <&#160;[s+            > A0 5B 73 2B 03 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002032B7522E0, 16 bytes long.
 Data: <x[s+            > 78 5B 73 2B 03 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002032B7524C0, 16 bytes long.
 Data: <P[s+            > 50 5B 73 2B 03 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002032B7531E0, 16 bytes long.
 Data: <([s+            > 28 5B 73 2B 03 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002032B753230, 16 bytes long.
 Data: < [s+            > 00 5B 73 2B 03 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002032B752650, 16 bytes long.
 Data: <&#216;Zs+            > D8 5A 73 2B 03 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002032B74CF20, 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 0x000002032B752CE0, 16 bytes long.
 Data: <&#176;Zs+            > B0 5A 73 2B 03 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002032B735AB0, 320 bytes long.
 Data: <&#224;,u+     &#207;t+    > E0 2C 75 2B 03 02 00 00 20 CF 74 2B 03 02 00 00 
{269} normal block at 0x000002032B752A10, 16 bytes long.
 Data: <&#224;4u+            > E0 34 75 2B 03 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002032B752F60, 16 bytes long.
 Data: <&#184;4u+            > B8 34 75 2B 03 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002032B74C5C0, 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 0x000002032B752510, 16 bytes long.
 Data: < 4u+            > 90 34 75 2B 03 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002032B74D1C0, 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 0x000002032B752B50, 16 bytes long.
 Data: <&#216;3u+            > D8 33 75 2B 03 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002032B752AB0, 16 bytes long.
 Data: <&#176;3u+            > B0 33 75 2B 03 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002032B752A60, 16 bytes long.
 Data: < 3u+            > 88 33 75 2B 03 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002032B752E70, 16 bytes long.
 Data: <`3u+            > 60 33 75 2B 03 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002032B7527E0, 16 bytes long.
 Data: <83u+            > 38 33 75 2B 03 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002032B752740, 16 bytes long.
 Data: < 3u+            > 10 33 75 2B 03 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002032B7530A0, 16 bytes long.
 Data: <&#160;&#178;t+            > A0 B2 74 2B 03 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002032B74B2A0, 40 bytes long.
 Data: <&#160;0u+     [w+    > A0 30 75 2B 03 02 00 00 80 5B 77 2B 03 02 00 00 
{255} normal block at 0x000002032B752C90, 16 bytes long.
 Data: <&#240;2u+            > F0 32 75 2B 03 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002032B752470, 16 bytes long.
 Data: <&#200;2u+            > C8 32 75 2B 03 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002032B74CB00, 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 0x000002032B752EC0, 16 bytes long.
 Data: <&#160;2u+            > A0 32 75 2B 03 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000002032B7532A0, 992 bytes long.
 Data: <&#192;.u+     &#203;t+    > C0 2E 75 2B 03 02 00 00 00 CB 74 2B 03 02 00 00 
{87} normal block at 0x000002032B74CA40, 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 0x000002032B746A00, 16 bytes long.
 Data: <&#208;&#180;t+            > D0 B4 74 2B 03 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000002032B74B4D0, 40 bytes long.
 Data: < jt+    @&#202;t+    > 00 6A 74 2B 03 02 00 00 40 CA 74 2B 03 02 00 00 
{64} normal block at 0x000002032B746E10, 16 bytes long.
 Data: < &#234;&#208;&#250;&#246;           > 80 EA D0 FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002032B746820, 16 bytes long.
 Data: <@&#233;&#208;&#250;&#246;           > 40 E9 D0 FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002032B747040, 16 bytes long.
 Data: <&#248;W&#205;&#250;&#246;           > F8 57 CD FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002032B7466E0, 16 bytes long.
 Data: <&#216;W&#205;&#250;&#246;           > D8 57 CD FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002032B746640, 16 bytes long.
 Data: <P &#205;&#250;&#246;           > 50 04 CD FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002032B7469B0, 16 bytes long.
 Data: <0 &#205;&#250;&#246;           > 30 04 CD FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002032B746DC0, 16 bytes long.
 Data: <&#224; &#205;&#250;&#246;           > E0 02 CD FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002032B747180, 16 bytes long.
 Data: <  &#205;&#250;&#246;           > 10 04 CD FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002032B7463C0, 16 bytes long.
 Data: <p &#205;&#250;&#246;           > 70 04 CD FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002032B746D70, 16 bytes long.
 Data: < &#192;&#203;&#250;&#246;           > 18 C0 CB FA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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