Task 38629004

Name MCL1_RE_A06_A30_r0_2-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-2-6-RND4686_0
Workunit 31578560
Created 25 Apr 2026, 0:14:42 UTC
Sent 25 Apr 2026, 0:14:44 UTC
Report deadline 30 Apr 2026, 0:14:44 UTC
Received 25 Apr 2026, 18:38:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648092
Run time 1 hours 57 min 55 sec
CPU time 1 hours 57 min 55 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,706.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 492.79 MB
Peak swap size 12.64 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:40:35 (12460): wrapper (7.9.26016): starting
11:40:35 (12460): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A30_0.pdb
QB_A06_A30_0.xml
QB_A06_A30.inpcrd
QB_A06_A30_input.yaml
QB_A06_A30.pdb
QB_A06_A30.prmtop
QB_A06_A30_sys.xml
run.bat
run.sh
11:40:36 (12460): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:40:36 (12460): 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
13:34:51 (12460): C:/Windows/system32/cmd.exe exited; CPU time 7075.468750
13:34:51 (12460): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 79023325 bytes.
Dumping objects ->
{3835567} normal block at 0x000001DEADD13E50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835556} normal block at 0x000001DEADD13D70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835545} normal block at 0x000001DEADD13AD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835534} normal block at 0x000001DEADD13FA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835523} normal block at 0x000001DEADD141D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835492} normal block at 0x000001DEAFA98DB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835481} normal block at 0x000001DEADCFE2C0, 235 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) : {3835478} normal block at 0x000001DEADD0DA40, 8 bytes long.
 Data: <  &#202;&#173;&#222;   > 00 00 CA AD DE 01 00 00 
{3834701} normal block at 0x000001DEADCFE030, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000001DEADD0D770, 8 bytes long.
 Data: < B&#209;&#173;&#222;   > 90 42 D1 AD DE 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001DEADD00740, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DEADD01850, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001DEADD14E10, 16 bytes long.
 Data: <&#184;^&#209;&#173;&#222;           > B8 5E D1 AD DE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DEADD153B0, 16 bytes long.
 Data: < ^&#209;&#173;&#222;           > 90 5E D1 AD DE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DEADD10E50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001DEADD14AA0, 16 bytes long.
 Data: <h^&#209;&#173;&#222;           > 68 5E D1 AD DE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DEADD14DC0, 16 bytes long.
 Data: <@^&#209;&#173;&#222;           > 40 5E D1 AD DE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DEADD14820, 16 bytes long.
 Data: < ^&#209;&#173;&#222;           > 18 5E D1 AD DE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DEADD156D0, 16 bytes long.
 Data: <&#240;]&#209;&#173;&#222;           > F0 5D D1 AD DE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DEADCFD080, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001DEADD15360, 16 bytes long.
 Data: <&#232;&#239;&#207;&#173;&#222;           > E8 EF CF AD DE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DEADD10FD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001DEADD15310, 16 bytes long.
 Data: <&#192;&#239;&#207;&#173;&#222;           > C0 EF CF AD DE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DEADD14F50, 16 bytes long.
 Data: < &#239;&#207;&#173;&#222;           > 98 EF CF AD DE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DEADD14960, 16 bytes long.
 Data: <p&#239;&#207;&#173;&#222;           > 70 EF CF AD DE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DEADD14C30, 16 bytes long.
 Data: <H&#239;&#207;&#173;&#222;           > 48 EF CF AD DE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DEADD14A00, 16 bytes long.
 Data: < &#239;&#207;&#173;&#222;           > 20 EF CF AD DE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DEADD15630, 16 bytes long.
 Data: <&#248;&#238;&#207;&#173;&#222;           > F8 EE CF AD DE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DEADD10C10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001DEADD14D20, 16 bytes long.
 Data: <&#208;&#238;&#207;&#173;&#222;           > D0 EE CF AD DE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DEADCFEED0, 320 bytes long.
 Data: < M&#209;&#173;&#222;     &#209;&#173;&#222;   > 20 4D D1 AD DE 01 00 00 10 0C D1 AD DE 01 00 00 
{272} normal block at 0x000001DEADD15720, 16 bytes long.
 Data: <&#208;]&#209;&#173;&#222;           > D0 5D D1 AD DE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DEADD15040, 16 bytes long.
 Data: <&#168;]&#209;&#173;&#222;           > A8 5D D1 AD DE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DEADD11210, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001DEADD14B40, 16 bytes long.
 Data: < ]&#209;&#173;&#222;           > 80 5D D1 AD DE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DEADD107F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001DEADD15270, 16 bytes long.
 Data: <&#200;\&#209;&#173;&#222;           > C8 5C D1 AD DE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DEADD149B0, 16 bytes long.
 Data: <&#160;\&#209;&#173;&#222;           > A0 5C D1 AD DE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DEADD15220, 16 bytes long.
 Data: <x\&#209;&#173;&#222;           > 78 5C D1 AD DE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DEADD152C0, 16 bytes long.
 Data: <P\&#209;&#173;&#222;           > 50 5C D1 AD DE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DEADD14AF0, 16 bytes long.
 Data: <(\&#209;&#173;&#222;           > 28 5C D1 AD DE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DEADD14A50, 16 bytes long.
 Data: < \&#209;&#173;&#222;           > 00 5C D1 AD DE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DEADD14FF0, 16 bytes long.
 Data: <&#240;&#208;&#207;&#173;&#222;           > F0 D0 CF AD DE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DEADCFD0F0, 40 bytes long.
 Data: <&#240;O&#209;&#173;&#222;   &#176; &#169;&#175;&#222;   > F0 4F D1 AD DE 01 00 00 B0 8D A9 AF DE 01 00 00 
{258} normal block at 0x000001DEADD15180, 16 bytes long.
 Data: <&#224;[&#209;&#173;&#222;           > E0 5B D1 AD DE 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001DEADD15130, 16 bytes long.
 Data: <&#184;[&#209;&#173;&#222;           > B8 5B D1 AD DE 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001DEADD10F70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001DEADD14B90, 16 bytes long.
 Data: < [&#209;&#173;&#222;           > 90 5B D1 AD DE 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001DEADD15B90, 992 bytes long.
 Data: < K&#209;&#173;&#222;   p &#209;&#173;&#222;   > 90 4B D1 AD DE 01 00 00 70 0F D1 AD DE 01 00 00 
{90} normal block at 0x000001DEADD10610, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001DEADD0D3B0, 16 bytes long.
 Data: < &#196;&#207;&#173;&#222;           > 20 C4 CF AD DE 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001DEADCFC420, 40 bytes long.
 Data: <&#176;&#211;&#208;&#173;&#222;     &#209;&#173;&#222;   > B0 D3 D0 AD DE 01 00 00 10 06 D1 AD DE 01 00 00 
{67} normal block at 0x000001DEADD0D270, 16 bytes long.
 Data: < &#234;&#178;_&#246;           > 80 EA B2 5F F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DEADD0D2C0, 16 bytes long.
 Data: <@&#233;&#178;_&#246;           > 40 E9 B2 5F F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DEADD0D360, 16 bytes long.
 Data: <&#248;W&#175;_&#246;           > F8 57 AF 5F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DEADD0DC70, 16 bytes long.
 Data: <&#216;W&#175;_&#246;           > D8 57 AF 5F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DEADD0DCC0, 16 bytes long.
 Data: <P &#175;_&#246;           > 50 04 AF 5F F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DEADD0D4F0, 16 bytes long.
 Data: <0 &#175;_&#246;           > 30 04 AF 5F F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DEADD0D9F0, 16 bytes long.
 Data: <&#224; &#175;_&#246;           > E0 02 AF 5F F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DEADD0D310, 16 bytes long.
 Data: <  &#175;_&#246;           > 10 04 AF 5F F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001DEADD0CF00, 16 bytes long.
 Data: <p &#175;_&#246;           > 70 04 AF 5F F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001DEADD0D720, 16 bytes long.
 Data: < &#192;&#173;_&#246;           > 18 C0 AD 5F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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