Task 38629633

Name MCL1_RE_A29_A01_r0_1-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-5-6-RND7886_0
Workunit 31579069
Created 25 Apr 2026, 6:03:29 UTC
Sent 25 Apr 2026, 6:03:39 UTC
Report deadline 30 Apr 2026, 6:03:39 UTC
Received 25 Apr 2026, 13:53:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 617538
Run time 7 hours 18 min 18 sec
CPU time 7 hours 18 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 48,743.36 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 502.15 MB
Peak swap size 12.68 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
23:38:43 (29752): wrapper (7.9.26016): starting
23:38:43 (29752): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A01_0.pdb
QB_A29_A01_0.xml
QB_A29_A01.inpcrd
QB_A29_A01_input.yaml
QB_A29_A01.pdb
QB_A29_A01.prmtop
QB_A29_A01_sys.xml
run.bat
run.sh
23:38:52 (29752): Library/usr/bin/tar.exe exited; CPU time 0.125000
23:38:52 (29752): 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
06:53:14 (29752): C:/Windows/system32/cmd.exe exited; CPU time 26298.484375
06:53:14 (29752): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 491337445 bytes.
Dumping objects ->
{3835510} normal block at 0x000001F3B1D24240, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835499} normal block at 0x000001F3AFEA06E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835488} normal block at 0x000001F3AFEA0670, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835477} normal block at 0x000001F3AFEA0600, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835466} normal block at 0x000001F3AFEA0520, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835435} normal block at 0x000001F3B1CCAA00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835424} normal block at 0x000001F3B1BDE920, 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) : {3835421} normal block at 0x000001F3AFE9DA00, 8 bytes long.
 Data: <  3&#176;&#243;   > 00 00 33 B0 F3 01 00 00 
{3834666} normal block at 0x000001F3B1BDE9F0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001F3AFE9D2D0, 8 bytes long.
 Data: <`&#235;&#247;&#175;&#243;   > 60 EB F7 AF F3 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001F3AFE914E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F3AFE91AD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001F3AFEA6330, 16 bytes long.
 Data: <&#184;g&#234;&#175;&#243;           > B8 67 EA AF F3 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F3AFEA5610, 16 bytes long.
 Data: < g&#234;&#175;&#243;           > 90 67 EA AF F3 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F3AFEA0FC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001F3AFEA5A70, 16 bytes long.
 Data: <hg&#234;&#175;&#243;           > 68 67 EA AF F3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F3AFEA5840, 16 bytes long.
 Data: <@g&#234;&#175;&#243;           > 40 67 EA AF F3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F3AFEA5D90, 16 bytes long.
 Data: < g&#234;&#175;&#243;           > 18 67 EA AF F3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F3AFEA5700, 16 bytes long.
 Data: <&#240;f&#234;&#175;&#243;           > F0 66 EA AF F3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F3AFEA0750, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001F3AFEA57F0, 16 bytes long.
 Data: < &#243;&#232;&#175;&#243;           > 88 F3 E8 AF F3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F3AFEA1620, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001F3AFEA5D40, 16 bytes long.
 Data: <`&#243;&#232;&#175;&#243;           > 60 F3 E8 AF F3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F3AFEA63D0, 16 bytes long.
 Data: <8&#243;&#232;&#175;&#243;           > 38 F3 E8 AF F3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F3AFEA57A0, 16 bytes long.
 Data: < &#243;&#232;&#175;&#243;           > 10 F3 E8 AF F3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F3AFEA60B0, 16 bytes long.
 Data: <&#232;&#242;&#232;&#175;&#243;           > E8 F2 E8 AF F3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F3AFEA5890, 16 bytes long.
 Data: <&#192;&#242;&#232;&#175;&#243;           > C0 F2 E8 AF F3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F3AFEA5BB0, 16 bytes long.
 Data: < &#242;&#232;&#175;&#243;           > 98 F2 E8 AF F3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F3AFEA1440, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001F3AFEA5750, 16 bytes long.
 Data: <p&#242;&#232;&#175;&#243;           > 70 F2 E8 AF F3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F3AFE8F270, 320 bytes long.
 Data: <PW&#234;&#175;&#243;   @ &#234;&#175;&#243;   > 50 57 EA AF F3 01 00 00 40 14 EA AF F3 01 00 00 
{276} normal block at 0x000001F3AFEA62E0, 16 bytes long.
 Data: <&#208;f&#234;&#175;&#243;           > D0 66 EA AF F3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F3AFEA6290, 16 bytes long.
 Data: <&#168;f&#234;&#175;&#243;           > A8 66 EA AF F3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F3AFEA1320, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001F3AFEA5E30, 16 bytes long.
 Data: < f&#234;&#175;&#243;           > 80 66 EA AF F3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F3AFEA1560, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001F3AFEA58E0, 16 bytes long.
 Data: <&#200;e&#234;&#175;&#243;           > C8 65 EA AF F3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F3AFEA5CA0, 16 bytes long.
 Data: <&#160;e&#234;&#175;&#243;           > A0 65 EA AF F3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F3AFEA5B10, 16 bytes long.
 Data: <xe&#234;&#175;&#243;           > 78 65 EA AF F3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F3AFEA5FC0, 16 bytes long.
 Data: <Pe&#234;&#175;&#243;           > 50 65 EA AF F3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F3AFEA56B0, 16 bytes long.
 Data: <(e&#234;&#175;&#243;           > 28 65 EA AF F3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F3AFEA55C0, 16 bytes long.
 Data: < e&#234;&#175;&#243;           > 00 65 EA AF F3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F3AFEA6060, 16 bytes long.
 Data: <&#208; &#234;&#175;&#243;           > D0 0A EA AF F3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F3AFEA0AD0, 40 bytes long.
 Data: <``&#234;&#175;&#243;    &#170;&#204;&#177;&#243;   > 60 60 EA AF F3 01 00 00 00 AA CC B1 F3 01 00 00 
{262} normal block at 0x000001F3AFEA61F0, 16 bytes long.
 Data: <&#224;d&#234;&#175;&#243;           > E0 64 EA AF F3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F3AFEA5CF0, 16 bytes long.
 Data: <&#184;d&#234;&#175;&#243;           > B8 64 EA AF F3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F3AFEA1500, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001F3AFEA6100, 16 bytes long.
 Data: < d&#234;&#175;&#243;           > 90 64 EA AF F3 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F3AFEA6490, 992 bytes long.
 Data: < a&#234;&#175;&#243;     &#234;&#175;&#243;   > 00 61 EA AF F3 01 00 00 00 15 EA AF F3 01 00 00 
{94} normal block at 0x000001F3AFEA1920, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001F3AFE9DCD0, 16 bytes long.
 Data: < &#230;&#232;&#175;&#243;           > 20 E6 E8 AF F3 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001F3AFE8E620, 40 bytes long.
 Data: <&#208;&#220;&#233;&#175;&#243;     &#234;&#175;&#243;   > D0 DC E9 AF F3 01 00 00 20 19 EA AF F3 01 00 00 
{71} normal block at 0x000001F3AFE9D280, 16 bytes long.
 Data: < &#234;/`&#247;           > 80 EA 2F 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F3AFE9D5A0, 16 bytes long.
 Data: <@&#233;/`&#247;           > 40 E9 2F 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F3AFE9D550, 16 bytes long.
 Data: <&#248;W,`&#247;           > F8 57 2C 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F3AFE9D1E0, 16 bytes long.
 Data: <&#216;W,`&#247;           > D8 57 2C 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F3AFE9D4B0, 16 bytes long.
 Data: <P ,`&#247;           > 50 04 2C 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F3AFE9DFA0, 16 bytes long.
 Data: <0 ,`&#247;           > 30 04 2C 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F3AFE9D230, 16 bytes long.
 Data: <&#224; ,`&#247;           > E0 02 2C 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F3AFE9D500, 16 bytes long.
 Data: <  ,`&#247;           > 10 04 2C 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F3AFE9D730, 16 bytes long.
 Data: <p ,`&#247;           > 70 04 2C 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F3AFE9D320, 16 bytes long.
 Data: < &#192;*`&#247;           > 18 C0 2A 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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