Task 38628481

Name MCL1_RE_A39_A24_r0_4-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-1-6-RND0623_0
Workunit 31578114
Created 24 Apr 2026, 19:10:32 UTC
Sent 24 Apr 2026, 19:10:53 UTC
Report deadline 29 Apr 2026, 19:10:53 UTC
Received 25 Apr 2026, 5:06:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652185
Run time 1 hours 43 min 44 sec
CPU time 1 hours 36 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,756.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 481.88 MB
Peak swap size 6.62 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
05:22:36 (23120): wrapper (7.9.26016): starting
05:22:36 (23120): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A24_0.pdb
QB_A39_A24_0.xml
QB_A39_A24.inpcrd
QB_A39_A24_input.yaml
QB_A39_A24.pdb
QB_A39_A24.prmtop
QB_A39_A24_sys.xml
run.bat
run.sh
05:22:37 (23120): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:22:37 (23120): 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\3\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\3\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
07:05:47 (23120): C:/Windows/system32/cmd.exe exited; CPU time 5813.140625
07:05:47 (23120): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 101285003 bytes.
Dumping objects ->
{3835225} normal block at 0x0000022E5EFD7F40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x0000022E5EFD84F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x0000022E5EFD8480, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835192} normal block at 0x0000022E5EFD8170, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x0000022E5D3C6360, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835150} normal block at 0x0000022E5EF7D560, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835139} normal block at 0x0000022E5D41E750, 141 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) : {3835136} normal block at 0x0000022E5D3BF060, 8 bytes long.
 Data: <  o].   > 00 00 6F 5D 2E 02 00 00 
{3834539} normal block at 0x0000022E5D41ED00, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000022E5D3BF560, 8 bytes long.
 Data: <p&#231;&#232;^.   > 70 E7 E8 5E 2E 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000022E5D3B0BC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022E5D3B2630, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000022E5D3C7BA0, 16 bytes long.
 Data: <x$<].           > 78 24 3C 5D 2E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022E5D3C7D80, 16 bytes long.
 Data: <P$<].           > 50 24 3C 5D 2E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022E5D3C2D10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000022E5D3C80A0, 16 bytes long.
 Data: <($<].           > 28 24 3C 5D 2E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022E5D3C82D0, 16 bytes long.
 Data: < $<].           > 00 24 3C 5D 2E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022E5D3C7D30, 16 bytes long.
 Data: <&#216;#<].           > D8 23 3C 5D 2E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022E5D3C7A10, 16 bytes long.
 Data: <&#176;#<].           > B0 23 3C 5D 2E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022E5D3C64B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000022E5D3C8730, 16 bytes long.
 Data: <X&#199;:].           > 58 C7 3A 5D 2E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022E5D3C25F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000022E5D3C7F10, 16 bytes long.
 Data: <0&#199;:].           > 30 C7 3A 5D 2E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022E5D3C79C0, 16 bytes long.
 Data: < &#199;:].           > 08 C7 3A 5D 2E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022E5D3C7CE0, 16 bytes long.
 Data: <&#224;&#198;:].           > E0 C6 3A 5D 2E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022E5D3C7A60, 16 bytes long.
 Data: <&#184;&#198;:].           > B8 C6 3A 5D 2E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022E5D3C7E20, 16 bytes long.
 Data: < &#198;:].           > 90 C6 3A 5D 2E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022E5D3C7C90, 16 bytes long.
 Data: <h&#198;:].           > 68 C6 3A 5D 2E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022E5D3C2CB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000022E5D3C85A0, 16 bytes long.
 Data: <@&#198;:].           > 40 C6 3A 5D 2E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022E5D3AC640, 320 bytes long.
 Data: <&#160;&#133;<].   &#176;,<].   > A0 85 3C 5D 2E 02 00 00 B0 2C 3C 5D 2E 02 00 00 
{274} normal block at 0x0000022E5D3C7DD0, 16 bytes long.
 Data: < #<].           > 90 23 3C 5D 2E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022E5D3C8550, 16 bytes long.
 Data: <h#<].           > 68 23 3C 5D 2E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022E5D3C27D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000022E5D3C84B0, 16 bytes long.
 Data: <@#<].           > 40 23 3C 5D 2E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022E5D3C2F50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000022E5D3C7970, 16 bytes long.
 Data: < "<].           > 88 22 3C 5D 2E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022E5D3C7830, 16 bytes long.
 Data: <`"<].           > 60 22 3C 5D 2E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022E5D3C7B50, 16 bytes long.
 Data: <8"<].           > 38 22 3C 5D 2E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022E5D3C7B00, 16 bytes long.
 Data: < "<].           > 10 22 3C 5D 2E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022E5D3C8460, 16 bytes long.
 Data: <&#232;!<].           > E8 21 3C 5D 2E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022E5D3C7C40, 16 bytes long.
 Data: <&#192;!<].           > C0 21 3C 5D 2E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022E5D3C80F0, 16 bytes long.
 Data: <@d<].           > 40 64 3C 5D 2E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022E5D3C6440, 40 bytes long.
 Data: <&#240; <].   `&#213;&#247;^.   > F0 80 3C 5D 2E 02 00 00 60 D5 F7 5E 2E 02 00 00 
{260} normal block at 0x0000022E5D3C8410, 16 bytes long.
 Data: <&#160;!<].           > A0 21 3C 5D 2E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022E5D3C8500, 16 bytes long.
 Data: <x!<].           > 78 21 3C 5D 2E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022E5D3C2E90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000022E5D3C7BF0, 16 bytes long.
 Data: <P!<].           > 50 21 3C 5D 2E 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022E5D3C2150, 992 bytes long.
 Data: <&#240;{<].    .<].   > F0 7B 3C 5D 2E 02 00 00 90 2E 3C 5D 2E 02 00 00 
{92} normal block at 0x0000022E5D3C2A70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000022E5D3BF470, 16 bytes long.
 Data: <&#224;_<].           > E0 5F 3C 5D 2E 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000022E5D3C5FE0, 40 bytes long.
 Data: <p&#244;;].   p*<].   > 70 F4 3B 5D 2E 02 00 00 70 2A 3C 5D 2E 02 00 00 
{69} normal block at 0x0000022E5D3BFE20, 16 bytes long.
 Data: < &#234; &#224;&#246;           > 80 EA 90 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022E5D3BF2E0, 16 bytes long.
 Data: <@&#233; &#224;&#246;           > 40 E9 90 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022E5D3BF7E0, 16 bytes long.
 Data: <&#248;W &#224;&#246;           > F8 57 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022E5D3BFDD0, 16 bytes long.
 Data: <&#216;W &#224;&#246;           > D8 57 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022E5D3BF510, 16 bytes long.
 Data: <P  &#224;&#246;           > 50 04 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022E5D3BFD80, 16 bytes long.
 Data: <0  &#224;&#246;           > 30 04 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022E5D3BFD30, 16 bytes long.
 Data: <&#224;  &#224;&#246;           > E0 02 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022E5D3BF970, 16 bytes long.
 Data: <   &#224;&#246;           > 10 04 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022E5D3BF100, 16 bytes long.
 Data: <p  &#224;&#246;           > 70 04 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022E5D3BF830, 16 bytes long.
 Data: < &#192;&#139;&#224;&#246;           > 18 C0 8B E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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