Task 38628096

Name MCL1_RE_A08_A09_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1_RE-2-6-RND5621_0
Workunit 31577807
Created 24 Apr 2026, 15:52:58 UTC
Sent 24 Apr 2026, 15:53:22 UTC
Report deadline 29 Apr 2026, 15:53:22 UTC
Received 24 Apr 2026, 20:33:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627984
Run time 4 hours 14 min 33 sec
CPU time 4 hours 14 min 33 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 14,104.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 495.38 MB
Peak swap size 14.05 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
19:29:56 (2504): wrapper (7.9.26016): starting
19:29:56 (2504): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A09_0.pdb
QB_A08_A09_0.xml
QB_A08_A09.inpcrd
QB_A08_A09_input.yaml
QB_A08_A09.pdb
QB_A08_A09.prmtop
QB_A08_A09_sys.xml
run.bat
run.sh
19:29:57 (2504): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:29:57 (2504): 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\76\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\76\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
23:32:54 (2504): C:/Windows/system32/cmd.exe exited; CPU time 15273.203125
23:32:54 (2504): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 203210213 bytes.
Dumping objects ->
{3835297} normal block at 0x000001F95AF51560, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835286} normal block at 0x000001F95AF51170, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x000001F95AF50ED0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835264} normal block at 0x000001F95AF51100, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x000001F95AF50FB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835222} normal block at 0x000001F95B046320, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x000001F95AF5E940, 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) : {3835208} normal block at 0x000001F959148F80, 8 bytes long.
 Data: <   Y&#249;   > 00 00 0B 59 F9 01 00 00 
{3834567} normal block at 0x000001F95AF5E490, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x000001F959148EE0, 8 bytes long.
 Data: <`&#235;"Y&#249;   > 60 EB 22 59 F9 01 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x000001F9591536D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F95913B420, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x000001F9591550C0, 16 bytes long.
 Data: <HZ Y&#249;           > 48 5A 15 59 F9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F959155070, 16 bytes long.
 Data: < Z Y&#249;           > 20 5A 15 59 F9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F959150400, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x000001F959155020, 16 bytes long.
 Data: <&#248;Y Y&#249;           > F8 59 15 59 F9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F9591552F0, 16 bytes long.
 Data: <&#208;Y Y&#249;           > D0 59 15 59 F9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F959154CB0, 16 bytes long.
 Data: <&#168;Y Y&#249;           > A8 59 15 59 F9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F959154F80, 16 bytes long.
 Data: <&#128;Y Y&#249;           > 80 59 15 59 F9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F959150C20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x000001F959154C60, 16 bytes long.
 Data: < &#215; Y&#249;           > 88 D7 13 59 F9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F959150520, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x000001F9591548F0, 16 bytes long.
 Data: <`&#215; Y&#249;           > 60 D7 13 59 F9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F959155660, 16 bytes long.
 Data: <8&#215; Y&#249;           > 38 D7 13 59 F9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F959154EE0, 16 bytes long.
 Data: < &#215; Y&#249;           > 10 D7 13 59 F9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F959154F30, 16 bytes long.
 Data: <&#232;&#214; Y&#249;           > E8 D6 13 59 F9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F959154800, 16 bytes long.
 Data: <&#192;&#214; Y&#249;           > C0 D6 13 59 F9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F959154E90, 16 bytes long.
 Data: < &#214; Y&#249;           > 98 D6 13 59 F9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F95914F8C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x000001F959155160, 16 bytes long.
 Data: <p&#214; Y&#249;           > 70 D6 13 59 F9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F95913D670, 320 bytes long.
 Data: <`Q Y&#249;   &#192;&#248; Y&#249;   > 60 51 15 59 F9 01 00 00 C0 F8 14 59 F9 01 00 00 
{267} normal block at 0x000001F9591548A0, 16 bytes long.
 Data: <`Y Y&#249;           > 60 59 15 59 F9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F959154A80, 16 bytes long.
 Data: <8Y Y&#249;           > 38 59 15 59 F9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F95914FB00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x000001F959154AD0, 16 bytes long.
 Data: < Y Y&#249;           > 10 59 15 59 F9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F95914FCE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x000001F959154E40, 16 bytes long.
 Data: <XX Y&#249;           > 58 58 15 59 F9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F959154C10, 16 bytes long.
 Data: <0X Y&#249;           > 30 58 15 59 F9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F959154A30, 16 bytes long.
 Data: < X Y&#249;           > 08 58 15 59 F9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F959154DF0, 16 bytes long.
 Data: <&#224;W Y&#249;           > E0 57 15 59 F9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F959154D00, 16 bytes long.
 Data: <&#184;W Y&#249;           > B8 57 15 59 F9 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F9591549E0, 16 bytes long.
 Data: <&#144;W Y&#249;           > 90 57 15 59 F9 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001F9591555C0, 16 bytes long.
 Data: <&#240;	 Y&#249;           > F0 09 15 59 F9 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001F9591509F0, 40 bytes long.
 Data: <&#192;U Y&#249;    c [&#249;   > C0 55 15 59 F9 01 00 00 20 63 04 5B F9 01 00 00 
{253} normal block at 0x000001F959154FD0, 16 bytes long.
 Data: <pW Y&#249;           > 70 57 15 59 F9 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001F9591552A0, 16 bytes long.
 Data: <HW Y&#249;           > 48 57 15 59 F9 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001F95914FB60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x000001F9591547B0, 16 bytes long.
 Data: < W Y&#249;           > 20 57 15 59 F9 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000001F959155720, 992 bytes long.
 Data: <&#176;G Y&#249;   `&#251; Y&#249;   > B0 47 15 59 F9 01 00 00 60 FB 14 59 F9 01 00 00 
{85} normal block at 0x000001F95914F920, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x000001F959148D00, 16 bytes long.
 Data: <&#176;  Y&#249;           > B0 0B 15 59 F9 01 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001F959150BB0, 40 bytes long.
 Data: < &#141; Y&#249;    &#249; Y&#249;   > 00 8D 14 59 F9 01 00 00 20 F9 14 59 F9 01 00 00 
{62} normal block at 0x000001F9591488A0, 16 bytes long.
 Data: <&#128;&#234;w&#128;&#246;           > 80 EA 77 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F959148850, 16 bytes long.
 Data: <@&#233;w&#128;&#246;           > 40 E9 77 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F959149610, 16 bytes long.
 Data: <&#248;Wt&#128;&#246;           > F8 57 74 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F959148B70, 16 bytes long.
 Data: <&#216;Wt&#128;&#246;           > D8 57 74 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001F959149020, 16 bytes long.
 Data: <P t&#128;&#246;           > 50 04 74 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001F959148AD0, 16 bytes long.
 Data: <0 t&#128;&#246;           > 30 04 74 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001F9591495C0, 16 bytes long.
 Data: <&#224; t&#128;&#246;           > E0 02 74 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001F959148C60, 16 bytes long.
 Data: <  t&#128;&#246;           > 10 04 74 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001F959149480, 16 bytes long.
 Data: <p t&#128;&#246;           > 70 04 74 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001F959148800, 16 bytes long.
 Data: < &#192;r&#128;&#246;           > 18 C0 72 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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