Task 38628391

Name MCL1_RE_A34_A40_r0_2-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-2-6-RND9172_0
Workunit 31578042
Created 24 Apr 2026, 18:20:25 UTC
Sent 24 Apr 2026, 18:20:39 UTC
Report deadline 29 Apr 2026, 18:20:39 UTC
Received 25 Apr 2026, 14:04:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631341
Run time 3 hours 42 min 7 sec
CPU time 3 hours 18 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,151.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 495.99 MB
Peak swap size 14.10 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:23:21 (8160): wrapper (7.9.26016): starting
12:23:21 (8160): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A40_0.pdb
QB_A34_A40_0.xml
QB_A34_A40.inpcrd
QB_A34_A40_input.yaml
QB_A34_A40.pdb
QB_A34_A40.prmtop
QB_A34_A40_sys.xml
run.bat
run.sh
12:23:22 (8160): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:23:22 (8160): 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_GPUGRID\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_GPUGRID\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
16:03:58 (8160): C:/Windows/system32/cmd.exe exited; CPU time 11901.281250
16:03:58 (8160): called boinc_finish(0)
0 bytes in 0 Free Blocks.
632 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: 223064165 bytes.
Dumping objects ->
{3835304} normal block at 0x0000024D7CE29E20, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835293} normal block at 0x0000024D7B045760, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835282} normal block at 0x0000024D7B045A70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835271} normal block at 0x0000024D7B045990, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835260} normal block at 0x0000024D7B045920, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835229} normal block at 0x0000024D7CE281A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x0000024D7CE82EC0, 180 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) : {3835215} normal block at 0x0000024D7B03DFC0, 8 bytes long.
 Data: <   {M   > 00 00 01 7B 4D 02 00 00 
{3834590} normal block at 0x0000024D7CE83550, 180 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 0x0000024D7B03D930, 8 bytes long.
 Data: <&#160;>&#232;|M   > A0 3E E8 7C 4D 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000024D7B030F50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000024D7B0329B0, 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 0x0000024D7B046E00, 16 bytes long.
 Data: <&#216;r {M           > D8 72 04 7B 4D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024D7B046E50, 16 bytes long.
 Data: <&#176;r {M           > B0 72 04 7B 4D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024D7B03FC00, 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 0x0000024D7B046D60, 16 bytes long.
 Data: < r {M           > 88 72 04 7B 4D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024D7B046DB0, 16 bytes long.
 Data: <`r {M           > 60 72 04 7B 4D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024D7B046A40, 16 bytes long.
 Data: <8r {M           > 38 72 04 7B 4D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024D7B0467C0, 16 bytes long.
 Data: < r {M           > 10 72 04 7B 4D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024D7B0455A0, 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 0x0000024D7B0469F0, 16 bytes long.
 Data: <x&#200; {M           > 78 C8 02 7B 4D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024D7B03FBA0, 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 0x0000024D7B046360, 16 bytes long.
 Data: <P&#200; {M           > 50 C8 02 7B 4D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024D7B046040, 16 bytes long.
 Data: <(&#200; {M           > 28 C8 02 7B 4D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024D7B046310, 16 bytes long.
 Data: < &#200; {M           > 00 C8 02 7B 4D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024D7B046950, 16 bytes long.
 Data: <&#216;&#199; {M           > D8 C7 02 7B 4D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024D7B046900, 16 bytes long.
 Data: <&#176;&#199; {M           > B0 C7 02 7B 4D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024D7B046B80, 16 bytes long.
 Data: < &#199; {M           > 88 C7 02 7B 4D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024D7B040320, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{276} normal block at 0x0000024D7B046400, 16 bytes long.
 Data: <`&#199; {M           > 60 C7 02 7B 4D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024D7B02C760, 320 bytes long.
 Data: < d {M      {M   > 00 64 04 7B 4D 02 00 00 20 03 04 7B 4D 02 00 00 
{274} normal block at 0x0000024D7B046180, 16 bytes long.
 Data: <&#240;q {M           > F0 71 04 7B 4D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024D7B0464A0, 16 bytes long.
 Data: <&#200;q {M           > C8 71 04 7B 4D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024D7B040020, 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 0x0000024D7B046810, 16 bytes long.
 Data: <&#160;q {M           > A0 71 04 7B 4D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024D7B040740, 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 0x0000024D7B046EF0, 16 bytes long.
 Data: <&#232;p {M           > E8 70 04 7B 4D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024D7B046F40, 16 bytes long.
 Data: <&#192;p {M           > C0 70 04 7B 4D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024D7B0469A0, 16 bytes long.
 Data: < p {M           > 98 70 04 7B 4D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024D7B046630, 16 bytes long.
 Data: <pp {M           > 70 70 04 7B 4D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024D7B046C70, 16 bytes long.
 Data: <Hp {M           > 48 70 04 7B 4D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024D7B0465E0, 16 bytes long.
 Data: < p {M           > 20 70 04 7B 4D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024D7B046220, 16 bytes long.
 Data: <&#224;Z {M           > E0 5A 04 7B 4D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024D7B045AE0, 40 bytes long.
 Data: < b {M   &#160; &#226;|M   > 20 62 04 7B 4D 02 00 00 A0 81 E2 7C 4D 02 00 00 
{260} normal block at 0x0000024D7B046720, 16 bytes long.
 Data: < p {M           > 00 70 04 7B 4D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024D7B046D10, 16 bytes long.
 Data: <&#216;o {M           > D8 6F 04 7B 4D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000024D7B03FA20, 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 0x0000024D7B046130, 16 bytes long.
 Data: <&#176;o {M           > B0 6F 04 7B 4D 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000024D7B046FB0, 992 bytes long.
 Data: <0a {M    &#250; {M   > 30 61 04 7B 4D 02 00 00 20 FA 03 7B 4D 02 00 00 
{92} normal block at 0x0000024D7B03FF60, 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 0x0000024D7B03D980, 16 bytes long.
 Data: <&#240;&#143; {M           > F0 8F 02 7B 4D 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000024D7B028FF0, 40 bytes long.
 Data: < &#217; {M   `  {M   > 80 D9 03 7B 4D 02 00 00 60 FF 03 7B 4D 02 00 00 
{69} normal block at 0x0000024D7B03DDE0, 16 bytes long.
 Data: < &#234;+A&#246;           > 80 EA 2B 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024D7B03E470, 16 bytes long.
 Data: <@&#233;+A&#246;           > 40 E9 2B 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024D7B03DF70, 16 bytes long.
 Data: <&#248;W(A&#246;           > F8 57 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024D7B03E010, 16 bytes long.
 Data: <&#216;W(A&#246;           > D8 57 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024D7B03D6B0, 16 bytes long.
 Data: <P (A&#246;           > 50 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024D7B03E2E0, 16 bytes long.
 Data: <0 (A&#246;           > 30 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024D7B03E420, 16 bytes long.
 Data: <&#224; (A&#246;           > E0 02 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024D7B03DE30, 16 bytes long.
 Data: <  (A&#246;           > 10 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024D7B03D8E0, 16 bytes long.
 Data: <p (A&#246;           > 70 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000024D7B03D7F0, 16 bytes long.
 Data: < &#192;&A&#246;           > 18 C0 26 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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