Task 38626071

Name MCL1_RE_A01_A26_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1_RE-0-6-RND3854_0
Workunit 31576179
Created 24 Apr 2026, 8:54:47 UTC
Sent 24 Apr 2026, 8:54:51 UTC
Report deadline 29 Apr 2026, 8:54:51 UTC
Received 24 Apr 2026, 20:42:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641869
Run time 11 hours 47 min 12 sec
CPU time 10 hours 47 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,973.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 496.07 MB
Peak swap size 6.53 GB
Peak disk usage 2.88 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
03:57:03 (57272): wrapper (7.9.26016): starting
03:57:03 (57272): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A26_0.pdb
QB_A01_A26_0.xml
QB_A01_A26.inpcrd
QB_A01_A26_input.yaml
QB_A01_A26.pdb
QB_A01_A26.prmtop
QB_A01_A26_sys.xml
run.bat
run.sh
03:57:04 (57272): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:57:04 (57272): 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\16\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\16\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
15:42:08 (57272): C:/Windows/system32/cmd.exe exited; CPU time 38823.562500
15:42:08 (57272): 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: 925993145 bytes.
Dumping objects ->
{3835242} normal block at 0x000001ED06A1F070, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835231} normal block at 0x000001ED06A1EB30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x000001ED06A1ECF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835209} normal block at 0x000001ED04EB6070, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835198} normal block at 0x000001ED04EB5C80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835167} normal block at 0x000001ED06A6B610, 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) : {3835154} normal block at 0x000001ED04EADE80, 8 bytes long.
 Data: <    &#237;   > 00 00 1C 05 ED 01 00 00 
{3833961} normal block at 0x000001ED04EAE010, 8 bytes long.
 Data: <&#160;&#221;&#233; &#237;   > A0 DD E9 04 ED 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001ED04EA1690, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001ED04EA2040, 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 0x000001ED04EB6C20, 16 bytes long.
 Data: <&#184;y&#235; &#237;           > B8 79 EB 04 ED 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001ED04EB7580, 16 bytes long.
 Data: < y&#235; &#237;           > 90 79 EB 04 ED 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001ED04EB0520, 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 0x000001ED04EB7260, 16 bytes long.
 Data: <hy&#235; &#237;           > 68 79 EB 04 ED 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001ED04EB7530, 16 bytes long.
 Data: <@y&#235; &#237;           > 40 79 EB 04 ED 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001ED04EB6F90, 16 bytes long.
 Data: < y&#235; &#237;           > 18 79 EB 04 ED 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001ED04EB69A0, 16 bytes long.
 Data: <&#240;x&#235; &#237;           > F0 78 EB 04 ED 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001ED04EB5E40, 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 0x000001ED04EB74E0, 16 bytes long.
 Data: <&#216; &#234; &#237;           > D8 0D EA 04 ED 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001ED04EB0820, 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 0x000001ED04EB66D0, 16 bytes long.
 Data: <&#176; &#234; &#237;           > B0 0D EA 04 ED 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001ED04EB6F40, 16 bytes long.
 Data: <  &#234; &#237;           > 88 0D EA 04 ED 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001ED04EB6B80, 16 bytes long.
 Data: <` &#234; &#237;           > 60 0D EA 04 ED 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001ED04EB6950, 16 bytes long.
 Data: <8 &#234; &#237;           > 38 0D EA 04 ED 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001ED04EB6EF0, 16 bytes long.
 Data: <  &#234; &#237;           > 10 0D EA 04 ED 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001ED04EB6BD0, 16 bytes long.
 Data: <&#232; &#234; &#237;           > E8 0C EA 04 ED 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001ED04EB0BE0, 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 0x000001ED04EB7120, 16 bytes long.
 Data: <&#192; &#234; &#237;           > C0 0C EA 04 ED 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001ED04EA0CC0, 320 bytes long.
 Data: < q&#235; &#237;   &#224; &#235; &#237;   > 20 71 EB 04 ED 01 00 00 E0 0B EB 04 ED 01 00 00 
{276} normal block at 0x000001ED04EB7210, 16 bytes long.
 Data: <&#208;x&#235; &#237;           > D0 78 EB 04 ED 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001ED04EB6B30, 16 bytes long.
 Data: <&#168;x&#235; &#237;           > A8 78 EB 04 ED 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001ED04EB0D60, 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 0x000001ED04EB7490, 16 bytes long.
 Data: < x&#235; &#237;           > 80 78 EB 04 ED 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001ED04EB0A60, 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 0x000001ED04EB70D0, 16 bytes long.
 Data: <&#200;w&#235; &#237;           > C8 77 EB 04 ED 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001ED04EB7440, 16 bytes long.
 Data: <&#160;w&#235; &#237;           > A0 77 EB 04 ED 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001ED04EB71C0, 16 bytes long.
 Data: <xw&#235; &#237;           > 78 77 EB 04 ED 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001ED04EB6D10, 16 bytes long.
 Data: <Pw&#235; &#237;           > 50 77 EB 04 ED 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001ED04EB6C70, 16 bytes long.
 Data: <(w&#235; &#237;           > 28 77 EB 04 ED 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001ED04EB6860, 16 bytes long.
 Data: < w&#235; &#237;           > 00 77 EB 04 ED 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001ED04EB6AE0, 16 bytes long.
 Data: <&#240;\&#235; &#237;           > F0 5C EB 04 ED 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001ED04EB5CF0, 40 bytes long.
 Data: <&#224;j&#235; &#237;    &#182;&#166; &#237;   > E0 6A EB 04 ED 01 00 00 10 B6 A6 06 ED 01 00 00 
{262} normal block at 0x000001ED04EB6810, 16 bytes long.
 Data: <&#224;v&#235; &#237;           > E0 76 EB 04 ED 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001ED04EB73F0, 16 bytes long.
 Data: <&#184;v&#235; &#237;           > B8 76 EB 04 ED 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001ED04EB10C0, 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 0x000001ED04EB6FE0, 16 bytes long.
 Data: < v&#235; &#237;           > 90 76 EB 04 ED 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001ED04EB7690, 992 bytes long.
 Data: <&#224;o&#235; &#237;   &#192; &#235; &#237;   > E0 6F EB 04 ED 01 00 00 C0 10 EB 04 ED 01 00 00 
{94} normal block at 0x000001ED04EB0F40, 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 0x000001ED04EADC00, 16 bytes long.
 Data: < \&#235; &#237;           > 10 5C EB 04 ED 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001ED04EB5C10, 40 bytes long.
 Data: < &#220;&#234; &#237;   @ &#235; &#237;   > 00 DC EA 04 ED 01 00 00 40 0F EB 04 ED 01 00 00 
{71} normal block at 0x000001ED04EAEA60, 16 bytes long.
 Data: < &#234;r&&#246;           > 80 EA 72 26 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001ED04EAE420, 16 bytes long.
 Data: <@&#233;r&&#246;           > 40 E9 72 26 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001ED04EAE7E0, 16 bytes long.
 Data: <&#248;Wo&&#246;           > F8 57 6F 26 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001ED04EAE240, 16 bytes long.
 Data: <&#216;Wo&&#246;           > D8 57 6F 26 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001ED04EADFC0, 16 bytes long.
 Data: <P o&&#246;           > 50 04 6F 26 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001ED04EADB60, 16 bytes long.
 Data: <0 o&&#246;           > 30 04 6F 26 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001ED04EADDE0, 16 bytes long.
 Data: <&#224; o&&#246;           > E0 02 6F 26 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001ED04EAE290, 16 bytes long.
 Data: <  o&&#246;           > 10 04 6F 26 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001ED04EAE9C0, 16 bytes long.
 Data: <p o&&#246;           > 70 04 6F 26 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001ED04EAE920, 16 bytes long.
 Data: < &#192;m&&#246;           > 18 C0 6D 26 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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