Task 38629665

Name MCL1_RE_A24_A27_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1_RE-3-6-RND2957_0
Workunit 31579098
Created 25 Apr 2026, 6:19:11 UTC
Sent 25 Apr 2026, 6:19:20 UTC
Report deadline 30 Apr 2026, 6:19:20 UTC
Received 25 Apr 2026, 9:32:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638067
Run time 3 hours 10 min 16 sec
CPU time 3 hours 7 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,125.50 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 529.38 MB
Peak swap size 12.55 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:22:46 (57684): wrapper (7.9.26016): starting
08:22:46 (57684): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A27_0.pdb
QB_A24_A27_0.xml
QB_A24_A27.inpcrd
QB_A24_A27_input.yaml
QB_A24_A27.pdb
QB_A24_A27.prmtop
QB_A24_A27_sys.xml
run.bat
run.sh
08:22:47 (57684): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:22:47 (57684): 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
11:31:54 (57684): C:/Windows/system32/cmd.exe exited; CPU time 11256.171875
11:31:54 (57684): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 333390243 bytes.
Dumping objects ->
{3835630} normal block at 0x000002773AB3B7C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835619} normal block at 0x000002773AB3B0C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835608} normal block at 0x000002773AB3AB10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835597} normal block at 0x000002773AB3AC60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835586} normal block at 0x000002773AB3AAA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835555} normal block at 0x000002773ABEE8A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x000002773C711B70, 102 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) : {3835541} normal block at 0x000002773AB0B9C0, 8 bytes long.
 Data: <  &#168;:w   > 00 00 A8 3A 77 02 00 00 
{3834759} normal block at 0x000002773C711C20, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833985} normal block at 0x000002773AB0BA60, 8 bytes long.
 Data: < &#167;n<w   > 20 A7 6E 3C 77 02 00 00 
..\zip\boinc_zip.cpp(122) : {324} normal block at 0x000002773AB02130, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x000002773AB02890, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{308} normal block at 0x000002773AB17730, 16 bytes long.
 Data: <&#216; &#177;:w           > D8 88 B1 3A 77 02 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000002773AB17910, 16 bytes long.
 Data: <&#176; &#177;:w           > B0 88 B1 3A 77 02 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x000002773AB10840, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{305} normal block at 0x000002773AB17F50, 16 bytes long.
 Data: <  &#177;:w           > 88 88 B1 3A 77 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000002773AB17F00, 16 bytes long.
 Data: <` &#177;:w           > 60 88 B1 3A 77 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000002773AB176E0, 16 bytes long.
 Data: <8 &#177;:w           > 38 88 B1 3A 77 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000002773AB17E60, 16 bytes long.
 Data: <  &#177;:w           > 10 88 B1 3A 77 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002773AB12560, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{300} normal block at 0x000002773AB17690, 16 bytes long.
 Data: < 	&#176;:w           > 18 09 B0 3A 77 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002773AB10060, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{298} normal block at 0x000002773AB17870, 16 bytes long.
 Data: <&#240; &#176;:w           > F0 08 B0 3A 77 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002773AB17D70, 16 bytes long.
 Data: <&#200; &#176;:w           > C8 08 B0 3A 77 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002773AB17640, 16 bytes long.
 Data: <&#160; &#176;:w           > A0 08 B0 3A 77 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002773AB17C30, 16 bytes long.
 Data: <x &#176;:w           > 78 08 B0 3A 77 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002773AB17DC0, 16 bytes long.
 Data: <P &#176;:w           > 50 08 B0 3A 77 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002773AB17BE0, 16 bytes long.
 Data: <( &#176;:w           > 28 08 B0 3A 77 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002773AB10180, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{290} normal block at 0x000002773AB17A00, 16 bytes long.
 Data: <  &#176;:w           > 00 08 B0 3A 77 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002773AB00800, 320 bytes long.
 Data: < z&#177;:w     &#177;:w   > 00 7A B1 3A 77 02 00 00 80 01 B1 3A 77 02 00 00 
{288} normal block at 0x000002773AB18450, 16 bytes long.
 Data: <&#240;&#135;&#177;:w           > F0 87 B1 3A 77 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002773AB183B0, 16 bytes long.
 Data: <&#200;&#135;&#177;:w           > C8 87 B1 3A 77 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002773AB102A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{285} normal block at 0x000002773AB179B0, 16 bytes long.
 Data: <&#160;&#135;&#177;:w           > A0 87 B1 3A 77 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002773AB0FDC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{283} normal block at 0x000002773AB17FF0, 16 bytes long.
 Data: <&#232;&#134;&#177;:w           > E8 86 B1 3A 77 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002773AB18310, 16 bytes long.
 Data: <&#192;&#134;&#177;:w           > C0 86 B1 3A 77 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002773AB17E10, 16 bytes long.
 Data: < &#134;&#177;:w           > 98 86 B1 3A 77 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002773AB17CD0, 16 bytes long.
 Data: <p&#134;&#177;:w           > 70 86 B1 3A 77 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002773AB18540, 16 bytes long.
 Data: <H&#134;&#177;:w           > 48 86 B1 3A 77 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002773AB18130, 16 bytes long.
 Data: < &#134;&#177;:w           > 20 86 B1 3A 77 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002773AB184F0, 16 bytes long.
 Data: <P)&#177;:w           > 50 29 B1 3A 77 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002773AB12950, 40 bytes long.
 Data: <&#240;&#132;&#177;:w   &#160;&#232;&#190;:w   > F0 84 B1 3A 77 02 00 00 A0 E8 BE 3A 77 02 00 00 
{274} normal block at 0x000002773AB17FA0, 16 bytes long.
 Data: < &#134;&#177;:w           > 00 86 B1 3A 77 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002773AB17B40, 16 bytes long.
 Data: <&#216;&#133;&#177;:w           > D8 85 B1 3A 77 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002773AB0FEE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{271} normal block at 0x000002773AB18270, 16 bytes long.
 Data: <&#176;&#133;&#177;:w           > B0 85 B1 3A 77 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002773AB185B0, 992 bytes long.
 Data: <p&#130;&#177;:w   &#224;&#254;&#176;:w   > 70 82 B1 3A 77 02 00 00 E0 FE B0 3A 77 02 00 00 
{106} normal block at 0x000002773AB10C60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{105} normal block at 0x000002773AB0B010, 16 bytes long.
 Data: <&#240;$&#177;:w           > F0 24 B1 3A 77 02 00 00 00 00 00 00 00 00 00 00 
{104} normal block at 0x000002773AB124F0, 40 bytes long.
 Data: < &#176;&#176;:w   ` &#177;:w   > 10 B0 B0 3A 77 02 00 00 60 0C B1 3A 77 02 00 00 
{83} normal block at 0x000002773AB0B6A0, 16 bytes long.
 Data: < &#234;$7&#246;           > 80 EA 24 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000002773AB0B380, 16 bytes long.
 Data: <@&#233;$7&#246;           > 40 E9 24 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000002773AB0BBF0, 16 bytes long.
 Data: <&#248;W!7&#246;           > F8 57 21 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000002773AB0B420, 16 bytes long.
 Data: <&#216;W!7&#246;           > D8 57 21 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000002773AB0BC40, 16 bytes long.
 Data: <P !7&#246;           > 50 04 21 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000002773AB0B0B0, 16 bytes long.
 Data: <0 !7&#246;           > 30 04 21 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000002773AB0B880, 16 bytes long.
 Data: <&#224; !7&#246;           > E0 02 21 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000002773AB0B650, 16 bytes long.
 Data: <  !7&#246;           > 10 04 21 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000002773AB0B600, 16 bytes long.
 Data: <p !7&#246;           > 70 04 21 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002773AB0BC90, 16 bytes long.
 Data: < &#192; 7&#246;           > 18 C0 1F 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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