Task 38633153

Name MCL1_RE_A29_A26_r0_3-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-5-6-RND9657_1
Workunit 31581735
Created 26 Apr 2026, 22:40:48 UTC
Sent 26 Apr 2026, 22:41:05 UTC
Report deadline 1 May 2026, 22:41:05 UTC
Received 8 May 2026, 22:18:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 620977
Run time 3 hours 32 min 6 sec
CPU time 3 hours 27 min 32 sec
Validate state Task was reported too late to validate
Credit 0.00
Device peak FLOPS 21,553.96 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 503.98 MB
Peak swap size 8.19 GB
Peak disk usage 4.30 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
00:48:50 (24856): wrapper (7.9.26016): starting
00:48:50 (24856): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A26_0.pdb
QB_A29_A26_0.xml
QB_A29_A26.inpcrd
QB_A29_A26_input.yaml
QB_A29_A26.pdb
QB_A29_A26.prmtop
QB_A29_A26_sys.xml
run.bat
run.sh
00:48:52 (24856): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:48:52 (24856): 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.
20:51:07 (8636): wrapper (7.9.26016): starting
20:51:07 (8636): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\0\tmp gi&#133; esistente.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
00:18:11 (8636): C:/Windows/system32/cmd.exe exited; CPU time 12452.218750
00:18:11 (8636): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 202793526 bytes.
Dumping objects ->
{3850609} normal block at 0x000001F111E0E870, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850598} normal block at 0x000001F111E0DD10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850587} normal block at 0x000001F110156860, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850576} normal block at 0x000001F1101567F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850565} normal block at 0x000001F1101566A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850534} normal block at 0x000001F111E56F10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3850521} normal block at 0x000001F11014E8D0, 8 bytes long.
 Data: <    &#241;   > 00 00 0F 10 F1 01 00 00 
{3848646} normal block at 0x000001F11014E4C0, 8 bytes long.
 Data: <pk&#238; &#241;   > 70 6B EE 11 F1 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001F110140D80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001F1101425E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001F110157600, 16 bytes long.
 Data: <&#168;}  &#241;           > A8 7D 15 10 F1 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F1101576F0, 16 bytes long.
 Data: < }  &#241;           > 80 7D 15 10 F1 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F110150AC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001F110156BB0, 16 bytes long.
 Data: <X}  &#241;           > 58 7D 15 10 F1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F1101578D0, 16 bytes long.
 Data: <0}  &#241;           > 30 7D 15 10 F1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F110156DE0, 16 bytes long.
 Data: < }  &#241;           > 08 7D 15 10 F1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F1101573D0, 16 bytes long.
 Data: <&#224;|  &#241;           > E0 7C 15 10 F1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F110156470, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001F110157380, 16 bytes long.
 Data: <H&#236;  &#241;           > 48 EC 13 10 F1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F110150820, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001F1101575B0, 16 bytes long.
 Data: < &#236;  &#241;           > 20 EC 13 10 F1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F110157290, 16 bytes long.
 Data: <&#248;&#235;  &#241;           > F8 EB 13 10 F1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F110157240, 16 bytes long.
 Data: <&#208;&#235;  &#241;           > D0 EB 13 10 F1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F110157330, 16 bytes long.
 Data: <&#168;&#235;  &#241;           > A8 EB 13 10 F1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F110157010, 16 bytes long.
 Data: < &#235;  &#241;           > 80 EB 13 10 F1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F110157150, 16 bytes long.
 Data: <X&#235;  &#241;           > 58 EB 13 10 F1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F1101509A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001F110157510, 16 bytes long.
 Data: <0&#235;  &#241;           > 30 EB 13 10 F1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F11013EB30, 320 bytes long.
 Data: < u  &#241;   &#160;	  &#241;   > 10 75 15 10 F1 01 00 00 A0 09 15 10 F1 01 00 00 
{277} normal block at 0x000001F110157100, 16 bytes long.
 Data: <&#192;|  &#241;           > C0 7C 15 10 F1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F110157560, 16 bytes long.
 Data: < |  &#241;           > 98 7C 15 10 F1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F110150B20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001F1101574C0, 16 bytes long.
 Data: <p|  &#241;           > 70 7C 15 10 F1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F110150FA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001F1101570B0, 16 bytes long.
 Data: <&#184;{  &#241;           > B8 7B 15 10 F1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F1101571A0, 16 bytes long.
 Data: < {  &#241;           > 90 7B 15 10 F1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F110156CF0, 16 bytes long.
 Data: <h{  &#241;           > 68 7B 15 10 F1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F110156ED0, 16 bytes long.
 Data: <@{  &#241;           > 40 7B 15 10 F1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F110156E80, 16 bytes long.
 Data: < {  &#241;           > 18 7B 15 10 F1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F110157060, 16 bytes long.
 Data: <&#240;z  &#241;           > F0 7A 15 10 F1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F110156E30, 16 bytes long.
 Data: <&#192;e  &#241;           > C0 65 15 10 F1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F1101565C0, 40 bytes long.
 Data: <0n  &#241;    o&#229; &#241;   > 30 6E 15 10 F1 01 00 00 10 6F E5 11 F1 01 00 00 
{263} normal block at 0x000001F110156CA0, 16 bytes long.
 Data: <&#208;z  &#241;           > D0 7A 15 10 F1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F110156AC0, 16 bytes long.
 Data: <&#168;z  &#241;           > A8 7A 15 10 F1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F110150C40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001F110157920, 16 bytes long.
 Data: < z  &#241;           > 80 7A 15 10 F1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F110157A80, 992 bytes long.
 Data: < y  &#241;   @   &#241;   > 20 79 15 10 F1 01 00 00 40 0C 15 10 F1 01 00 00 
{95} normal block at 0x000001F110151300, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001F11014E6F0, 16 bytes long.
 Data: <&#208;&#196;  &#241;           > D0 C4 13 10 F1 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001F11013C4D0, 40 bytes long.
 Data: <&#240;&#230;  &#241;       &#241;   > F0 E6 14 10 F1 01 00 00 00 13 15 10 F1 01 00 00 
{72} normal block at 0x000001F11014E510, 16 bytes long.
 Data: < &#234;9&#248;&#247;           > 80 EA 39 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F11014E600, 16 bytes long.
 Data: <@&#233;9&#248;&#247;           > 40 E9 39 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F11014F280, 16 bytes long.
 Data: <&#248;W6&#248;&#247;           > F8 57 36 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F11014E9C0, 16 bytes long.
 Data: <&#216;W6&#248;&#247;           > D8 57 36 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F11014E470, 16 bytes long.
 Data: <P 6&#248;&#247;           > 50 04 36 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F11014EE70, 16 bytes long.
 Data: <0 6&#248;&#247;           > 30 04 36 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F11014F050, 16 bytes long.
 Data: <&#224; 6&#248;&#247;           > E0 02 36 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F11014E970, 16 bytes long.
 Data: <  6&#248;&#247;           > 10 04 36 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F11014F230, 16 bytes long.
 Data: <p 6&#248;&#247;           > 70 04 36 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F11014EA60, 16 bytes long.
 Data: < &#192;4&#248;&#247;           > 18 C0 34 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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