Task 38628032

Name MCL1_RE_A24_A27_r0_3-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-2-6-RND4179_0
Workunit 31577759
Created 24 Apr 2026, 15:17:03 UTC
Sent 24 Apr 2026, 15:17:16 UTC
Report deadline 29 Apr 2026, 15:17:16 UTC
Received 24 Apr 2026, 23:27:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 622645
Run time 1 hours 53 min 40 sec
CPU time 1 hours 53 min 40 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 46,098.30 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 490.74 MB
Peak swap size 6.61 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:35:51 (8080): wrapper (7.9.26016): starting
23:35:51 (8080): 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
23:35:52 (8080): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:35:52 (8080): 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\1\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\1\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
01:27:25 (8080): C:/Windows/system32/cmd.exe exited; CPU time 6820.000000
01:27:25 (8080): 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: 120711281 bytes.
Dumping objects ->
{3835275} normal block at 0x000001D411029AF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835264} normal block at 0x000001D411029B60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x000001D4110053F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835242} normal block at 0x000001D4110054D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835231} normal block at 0x000001D4110055B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835200} normal block at 0x000001D412D4AF50, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835189} normal block at 0x000001D412D5F160, 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) : {3835186} normal block at 0x000001D410FFD510, 8 bytes long.
 Data: <  F &#212;   > 00 00 46 11 D4 01 00 00 
{3834568} normal block at 0x000001D412D5EEA0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001D410FFE1E0, 8 bytes long.
 Data: < &#217;&#254; &#212;   > 10 D9 FE 10 D4 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001D410FF1200, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D410FF2030, 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 0x000001D411006530, 16 bytes long.
 Data: < n  &#212;           > 18 6E 00 11 D4 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D411006670, 16 bytes long.
 Data: <&#240;m  &#212;           > F0 6D 00 11 D4 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D4110018B0, 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 0x000001D4110068A0, 16 bytes long.
 Data: <&#200;m  &#212;           > C8 6D 00 11 D4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D411005CC0, 16 bytes long.
 Data: <&#160;m  &#212;           > A0 6D 00 11 D4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D411006170, 16 bytes long.
 Data: <xm  &#212;           > 78 6D 00 11 D4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D411006120, 16 bytes long.
 Data: <Pm  &#212;           > 50 6D 00 11 D4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D411005460, 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 0x000001D4110060D0, 16 bytes long.
 Data: <    &#212;           > 88 0E 00 11 D4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D411001670, 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 0x000001D411005F90, 16 bytes long.
 Data: <`   &#212;           > 60 0E 00 11 D4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D411005BD0, 16 bytes long.
 Data: <8   &#212;           > 38 0E 00 11 D4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D411005EF0, 16 bytes long.
 Data: <    &#212;           > 10 0E 00 11 D4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D411006080, 16 bytes long.
 Data: <&#232;   &#212;           > E8 0D 00 11 D4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D411005DB0, 16 bytes long.
 Data: <&#192;   &#212;           > C0 0D 00 11 D4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D4110063A0, 16 bytes long.
 Data: <    &#212;           > 98 0D 00 11 D4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D411001B50, 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 0x000001D4110061C0, 16 bytes long.
 Data: <p   &#212;           > 70 0D 00 11 D4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D411000D70, 320 bytes long.
 Data: <&#192;a  &#212;   P   &#212;   > C0 61 00 11 D4 01 00 00 50 1B 00 11 D4 01 00 00 
{275} normal block at 0x000001D411005EA0, 16 bytes long.
 Data: <0m  &#212;           > 30 6D 00 11 D4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D411005E50, 16 bytes long.
 Data: < m  &#212;           > 08 6D 00 11 D4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D411001AF0, 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 0x000001D411006580, 16 bytes long.
 Data: <&#224;l  &#212;           > E0 6C 00 11 D4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D411001850, 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 0x000001D411005FE0, 16 bytes long.
 Data: <(l  &#212;           > 28 6C 00 11 D4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D411006620, 16 bytes long.
 Data: < l  &#212;           > 00 6C 00 11 D4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D411006710, 16 bytes long.
 Data: <&#216;k  &#212;           > D8 6B 00 11 D4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D4110065D0, 16 bytes long.
 Data: <&#176;k  &#212;           > B0 6B 00 11 D4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D411006440, 16 bytes long.
 Data: < k  &#212;           > 88 6B 00 11 D4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D4110066C0, 16 bytes long.
 Data: <`k  &#212;           > 60 6B 00 11 D4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D411006350, 16 bytes long.
 Data: < V  &#212;           > 20 56 00 11 D4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D411005620, 40 bytes long.
 Data: <Pc  &#212;   P&#175;&#212; &#212;   > 50 63 00 11 D4 01 00 00 50 AF D4 12 D4 01 00 00 
{261} normal block at 0x000001D4110064E0, 16 bytes long.
 Data: <@k  &#212;           > 40 6B 00 11 D4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D411005C20, 16 bytes long.
 Data: < k  &#212;           > 18 6B 00 11 D4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D411001970, 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 0x000001D411005F40, 16 bytes long.
 Data: <&#240;j  &#212;           > F0 6A 00 11 D4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D411006AF0, 992 bytes long.
 Data: <@_  &#212;   p   &#212;   > 40 5F 00 11 D4 01 00 00 70 19 00 11 D4 01 00 00 
{93} normal block at 0x000001D411001DF0, 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 0x000001D410FFE0A0, 16 bytes long.
 Data: < &#200;&#254; &#212;           > 80 C8 FE 10 D4 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001D410FEC880, 40 bytes long.
 Data: <&#160;&#224;&#255; &#212;   &#240;   &#212;   > A0 E0 FF 10 D4 01 00 00 F0 1D 00 11 D4 01 00 00 
{70} normal block at 0x000001D410FFE2D0, 16 bytes long.
 Data: < &#234;w&#145;&#247;           > 80 EA 77 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D410FFDBF0, 16 bytes long.
 Data: <@&#233;w&#145;&#247;           > 40 E9 77 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D410FFE140, 16 bytes long.
 Data: <&#248;Wt&#145;&#247;           > F8 57 74 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D410FFDEC0, 16 bytes long.
 Data: <&#216;Wt&#145;&#247;           > D8 57 74 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D410FFDE20, 16 bytes long.
 Data: <P t&#145;&#247;           > 50 04 74 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D410FFDFB0, 16 bytes long.
 Data: <0 t&#145;&#247;           > 30 04 74 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D410FFD970, 16 bytes long.
 Data: <&#224; t&#145;&#247;           > E0 02 74 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D410FFDF60, 16 bytes long.
 Data: <  t&#145;&#247;           > 10 04 74 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D410FFD7E0, 16 bytes long.
 Data: <p t&#145;&#247;           > 70 04 74 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D410FFD380, 16 bytes long.
 Data: < &#192;r&#145;&#247;           > 18 C0 72 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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