Task 38620618

Name MCL1_A41_A16_r0_4-QUICO_ATM_OpenFF_MCL1-3-6-RND3396_1
Workunit 31564529
Created 19 Apr 2026, 10:24:41 UTC
Sent 19 Apr 2026, 10:24:46 UTC
Report deadline 24 Apr 2026, 10:24:46 UTC
Received 19 Apr 2026, 13:03:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648332
Run time 2 hours 23 min 38 sec
CPU time 2 hours 22 min 24 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,714.37 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 500.24 MB
Peak swap size 8.06 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
06:39:45 (45360): wrapper (7.9.26016): starting
06:39:45 (45360): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A16_0.pdb
QB_A41_A16_0.xml
QB_A41_A16.inpcrd
QB_A41_A16_input.yaml
QB_A41_A16.pdb
QB_A41_A16.prmtop
QB_A41_A16_sys.xml
run.bat
run.sh
06:39:46 (45360): Library/usr/bin/tar.exe exited; CPU time 0.031250
06:39:46 (45360): 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
09:02:43 (45360): C:/Windows/system32/cmd.exe exited; CPU time 8544.015625
09:02:43 (45360): 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: 166434841 bytes.
Dumping objects ->
{3835219} normal block at 0x000002A2CF9E4D30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x000002A2CF9E4CC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x000002A2CF9E4940, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835186} normal block at 0x000002A2CF9E4EF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x000002A2CF9E4B00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835144} normal block at 0x000002A2D18097C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835133} normal block at 0x000002A2D181EAA0, 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) : {3835130} normal block at 0x000002A2CF9DD1B0, 8 bytes long.
 Data: <  &#250;&#207;&#162;   > 00 00 FA CF A2 02 00 00 
{3834528} normal block at 0x000002A2D181ECB0, 102 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 0x000002A2CF9DDC50, 8 bytes long.
 Data: <pE&#134;&#209;&#162;   > 70 45 86 D1 A2 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000002A2CF9D09C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002A2CF9D1900, 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 0x000002A2CF9E55F0, 16 bytes long.
 Data: <8h&#158;&#207;&#162;           > 38 68 9E CF A2 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A2CF9E5E60, 16 bytes long.
 Data: < h&#158;&#207;&#162;           > 10 68 9E CF A2 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002A2CF9E1020, 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 0x000002A2CF9E5EB0, 16 bytes long.
 Data: <&#232;g&#158;&#207;&#162;           > E8 67 9E CF A2 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002A2CF9E58C0, 16 bytes long.
 Data: <&#192;g&#158;&#207;&#162;           > C0 67 9E CF A2 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A2CF9E5CD0, 16 bytes long.
 Data: < g&#158;&#207;&#162;           > 98 67 9E CF A2 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A2CF9E5550, 16 bytes long.
 Data: <pg&#158;&#207;&#162;           > 70 67 9E CF A2 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A2CF9E49B0, 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 0x000002A2CF9E5820, 16 bytes long.
 Data: <   &#207;&#162;           > 08 06 9D CF A2 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A2CF9E0E40, 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 0x000002A2CF9E5E10, 16 bytes long.
 Data: <&#224;  &#207;&#162;           > E0 05 9D CF A2 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002A2CF9E5AA0, 16 bytes long.
 Data: <&#184;  &#207;&#162;           > B8 05 9D CF A2 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A2CF9E5DC0, 16 bytes long.
 Data: <   &#207;&#162;           > 90 05 9D CF A2 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002A2CF9E6310, 16 bytes long.
 Data: <h  &#207;&#162;           > 68 05 9D CF A2 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A2CF9E59B0, 16 bytes long.
 Data: <@  &#207;&#162;           > 40 05 9D CF A2 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A2CF9E62C0, 16 bytes long.
 Data: <   &#207;&#162;           > 18 05 9D CF A2 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002A2CF9E0A20, 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 0x000002A2CF9E5780, 16 bytes long.
 Data: <&#240;  &#207;&#162;           > F0 04 9D CF A2 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002A2CF9D04F0, 320 bytes long.
 Data: < W&#158;&#207;&#162;     &#158;&#207;&#162;   > 80 57 9E CF A2 02 00 00 20 0A 9E CF A2 02 00 00 
{269} normal block at 0x000002A2CF9E5F50, 16 bytes long.
 Data: <Pg&#158;&#207;&#162;           > 50 67 9E CF A2 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A2CF9E5640, 16 bytes long.
 Data: <(g&#158;&#207;&#162;           > 28 67 9E CF A2 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A2CF9E0DE0, 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 0x000002A2CF9E5C80, 16 bytes long.
 Data: < g&#158;&#207;&#162;           > 00 67 9E CF A2 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A2CF9E0D80, 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 0x000002A2CF9E5D70, 16 bytes long.
 Data: <Hf&#158;&#207;&#162;           > 48 66 9E CF A2 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A2CF9E5A50, 16 bytes long.
 Data: < f&#158;&#207;&#162;           > 20 66 9E CF A2 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002A2CF9E5A00, 16 bytes long.
 Data: <&#248;e&#158;&#207;&#162;           > F8 65 9E CF A2 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002A2CF9E63B0, 16 bytes long.
 Data: <&#208;e&#158;&#207;&#162;           > D0 65 9E CF A2 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002A2CF9E5690, 16 bytes long.
 Data: <&#168;e&#158;&#207;&#162;           > A8 65 9E CF A2 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002A2CF9E61D0, 16 bytes long.
 Data: < e&#158;&#207;&#162;           > 80 65 9E CF A2 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002A2CF9E5D20, 16 bytes long.
 Data: <&#208;O&#158;&#207;&#162;           > D0 4F 9E CF A2 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002A2CF9E4FD0, 40 bytes long.
 Data: < ]&#158;&#207;&#162;   &#192;&#151; &#209;&#162;   > 20 5D 9E CF A2 02 00 00 C0 97 80 D1 A2 02 00 00 
{255} normal block at 0x000002A2CF9E5C30, 16 bytes long.
 Data: <`e&#158;&#207;&#162;           > 60 65 9E CF A2 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002A2CF9E5B40, 16 bytes long.
 Data: <8e&#158;&#207;&#162;           > 38 65 9E CF A2 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002A2CF9E0FC0, 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 0x000002A2CF9E6400, 16 bytes long.
 Data: < e&#158;&#207;&#162;           > 10 65 9E CF A2 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000002A2CF9E6510, 992 bytes long.
 Data: < d&#158;&#207;&#162;   &#192; &#158;&#207;&#162;   > 00 64 9E CF A2 02 00 00 C0 0F 9E CF A2 02 00 00 
{87} normal block at 0x000002A2CF9E13E0, 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 0x000002A2CF9DD200, 16 bytes long.
 Data: <&#160;&#236;&#156;&#207;&#162;           > A0 EC 9C CF A2 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000002A2CF9CECA0, 40 bytes long.
 Data: < &#210; &#207;&#162;   &#224; &#158;&#207;&#162;   > 00 D2 9D CF A2 02 00 00 E0 13 9E CF A2 02 00 00 
{64} normal block at 0x000002A2CF9DD0C0, 16 bytes long.
 Data: < &#234;&#229;&#254;&#246;           > 80 EA E5 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002A2CF9DD570, 16 bytes long.
 Data: <@&#233;&#229;&#254;&#246;           > 40 E9 E5 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002A2CF9DDC00, 16 bytes long.
 Data: <&#248;W&#226;&#254;&#246;           > F8 57 E2 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002A2CF9DD700, 16 bytes long.
 Data: <&#216;W&#226;&#254;&#246;           > D8 57 E2 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002A2CF9DD890, 16 bytes long.
 Data: <P &#226;&#254;&#246;           > 50 04 E2 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002A2CF9DD110, 16 bytes long.
 Data: <0 &#226;&#254;&#246;           > 30 04 E2 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002A2CF9DDD40, 16 bytes long.
 Data: <&#224; &#226;&#254;&#246;           > E0 02 E2 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002A2CF9DD020, 16 bytes long.
 Data: <  &#226;&#254;&#246;           > 10 04 E2 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002A2CF9DDB10, 16 bytes long.
 Data: <p &#226;&#254;&#246;           > 70 04 E2 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002A2CF9DD9D0, 16 bytes long.
 Data: < &#192;&#224;&#254;&#246;           > 18 C0 E0 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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