Task 38626580

Name MCL1_RE_A42_A22_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1_RE-0-6-RND3983_0
Workunit 31576675
Created 24 Apr 2026, 9:19:53 UTC
Sent 24 Apr 2026, 9:26:55 UTC
Report deadline 29 Apr 2026, 9:26:55 UTC
Received 24 Apr 2026, 12:17:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643260
Run time 2 hours 49 min 16 sec
CPU time 2 hours 43 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,306.58 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 455.71 MB
Peak swap size 10.99 GB
Peak disk usage 2.88 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
05:28:22 (22164): wrapper (7.9.26016): starting
05:28:22 (22164): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A42_A22_0.pdb
QB_A42_A22_0.xml
QB_A42_A22.inpcrd
QB_A42_A22_input.yaml
QB_A42_A22.pdb
QB_A42_A22.prmtop
QB_A42_A22_sys.xml
run.bat
run.sh
05:28:23 (22164): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:28:23 (22164): 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
08:17:28 (22164): C:/Windows/system32/cmd.exe exited; CPU time 9823.046875
08:17:28 (22164): 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: 207483087 bytes.
Dumping objects ->
{3835404} normal block at 0x00000200026ED370, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835393} normal block at 0x00000200026ECEA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835382} normal block at 0x00000200026ECE30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835371} normal block at 0x00000200009E08A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835360} normal block at 0x00000200009E0830, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835329} normal block at 0x0000020002739D80, 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) : {3835316} normal block at 0x00000200009DE0C0, 8 bytes long.
 Data: <  &#155;     > 00 00 9B 00 00 02 00 00 
{3833959} normal block at 0x00000200009DDDF0, 8 bytes long.
 Data: <0&#216;&#156;     > 30 D8 9C 00 00 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000200009D0EA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000200009D27C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x00000200009E63B0, 16 bytes long.
 Data: <Hg&#158;             > 48 67 9E 00 00 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000200009E5F50, 16 bytes long.
 Data: < g&#158;             > 20 67 9E 00 00 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000200009E0EF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x00000200009E55A0, 16 bytes long.
 Data: <&#248;f&#158;             > F8 66 9E 00 00 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000200009E61D0, 16 bytes long.
 Data: <&#208;f&#158;             > D0 66 9E 00 00 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000200009E6360, 16 bytes long.
 Data: <&#168;f&#158;             > A8 66 9E 00 00 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000200009E5BE0, 16 bytes long.
 Data: < f&#158;             > 80 66 9E 00 00 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000200009E03D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x00000200009E6310, 16 bytes long.
 Data: < *              > 88 2A 9D 00 00 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000200009E1370, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x00000200009E54B0, 16 bytes long.
 Data: <`*              > 60 2A 9D 00 00 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000200009E5F00, 16 bytes long.
 Data: <8*              > 38 2A 9D 00 00 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000200009E60E0, 16 bytes long.
 Data: < *              > 10 2A 9D 00 00 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000200009E55F0, 16 bytes long.
 Data: <&#232;)              > E8 29 9D 00 00 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000200009E5DC0, 16 bytes long.
 Data: <&#192;)              > C0 29 9D 00 00 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000200009E6040, 16 bytes long.
 Data: < )              > 98 29 9D 00 00 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000200009E10D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x00000200009E62C0, 16 bytes long.
 Data: <p)              > 70 29 9D 00 00 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000200009D2970, 320 bytes long.
 Data: <&#192;b&#158;     &#208; &#158;     > C0 62 9E 00 00 02 00 00 D0 10 9E 00 00 02 00 00 
{275} normal block at 0x00000200009E5C80, 16 bytes long.
 Data: <`f&#158;             > 60 66 9E 00 00 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000200009E57D0, 16 bytes long.
 Data: <8f&#158;             > 38 66 9E 00 00 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000200009E1550, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x00000200009E6270, 16 bytes long.
 Data: < f&#158;             > 10 66 9E 00 00 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000200009E1310, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x00000200009E56E0, 16 bytes long.
 Data: <Xe&#158;             > 58 65 9E 00 00 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000200009E58C0, 16 bytes long.
 Data: <0e&#158;             > 30 65 9E 00 00 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000200009E6090, 16 bytes long.
 Data: < e&#158;             > 08 65 9E 00 00 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000200009E5D70, 16 bytes long.
 Data: <&#224;d&#158;             > E0 64 9E 00 00 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000200009E5780, 16 bytes long.
 Data: <&#184;d&#158;             > B8 64 9E 00 00 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000200009E5870, 16 bytes long.
 Data: < d&#158;             > 90 64 9E 00 00 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000200009E5FF0, 16 bytes long.
 Data: < 	&#158;             > 10 09 9E 00 00 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000200009E0910, 40 bytes long.
 Data: <&#240;_&#158;       s     > F0 5F 9E 00 00 02 00 00 80 9D 73 02 00 02 00 00 
{261} normal block at 0x00000200009E5550, 16 bytes long.
 Data: <pd&#158;             > 70 64 9E 00 00 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000200009E6130, 16 bytes long.
 Data: <Hd&#158;             > 48 64 9E 00 00 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000200009E1130, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x00000200009E5CD0, 16 bytes long.
 Data: < d&#158;             > 20 64 9E 00 00 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000200009E6420, 992 bytes long.
 Data: <&#208;\&#158;     0 &#158;     > D0 5C 9E 00 00 02 00 00 30 11 9E 00 00 02 00 00 
{93} normal block at 0x00000200009E1970, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x00000200009DD8A0, 16 bytes long.
 Data: <&#192; &#158;             > C0 07 9E 00 00 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000200009E07C0, 40 bytes long.
 Data: <&#160;&#216;      p &#158;     > A0 D8 9D 00 00 02 00 00 70 19 9E 00 00 02 00 00 
{70} normal block at 0x00000200009DD4E0, 16 bytes long.
 Data: < &#234;m&#250;&#246;           > 80 EA 6D FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000200009DD7B0, 16 bytes long.
 Data: <@&#233;m&#250;&#246;           > 40 E9 6D FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000200009DDD00, 16 bytes long.
 Data: <&#248;Wj&#250;&#246;           > F8 57 6A FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000200009DD580, 16 bytes long.
 Data: <&#216;Wj&#250;&#246;           > D8 57 6A FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000200009DD990, 16 bytes long.
 Data: <P j&#250;&#246;           > 50 04 6A FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000200009DDF30, 16 bytes long.
 Data: <0 j&#250;&#246;           > 30 04 6A FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000200009DD940, 16 bytes long.
 Data: <&#224; j&#250;&#246;           > E0 02 6A FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000200009DD490, 16 bytes long.
 Data: <  j&#250;&#246;           > 10 04 6A FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000200009DDDA0, 16 bytes long.
 Data: <p j&#250;&#246;           > 70 04 6A FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000200009DDE40, 16 bytes long.
 Data: < &#192;h&#250;&#246;           > 18 C0 68 FA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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