Task 38634310

Name MCL1_RE_A34_A40_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1_RE-3-6-RND5934_0
Workunit 31582898
Created 27 Apr 2026, 22:49:26 UTC
Sent 27 Apr 2026, 22:49:34 UTC
Report deadline 2 May 2026, 22:49:34 UTC
Received 29 Apr 2026, 6:25:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 575758
Run time 11 hours 44 min 58 sec
CPU time 10 hours 38 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,070.50 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 435.96 MB
Peak swap size 4.99 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
19:58:35 (67060): wrapper (7.9.26016): starting
19:58:35 (67060): 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
19:58:38 (67060): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:58:38 (67060): 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\10\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\10\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
08:23:57 (67060): C:/Windows/system32/cmd.exe exited; CPU time 38336.843750
08:23:57 (67060): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 978560027 bytes.
Dumping objects ->
{3835453} normal block at 0x0000017CB145A950, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835442} normal block at 0x0000017CB145B6E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835431} normal block at 0x0000017CB145AAA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835420} normal block at 0x0000017CB145B2F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835409} normal block at 0x0000017CB145B600, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835378} normal block at 0x0000017CB30AD440, 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) : {3835365} normal block at 0x0000017CB142D5C0, 8 bytes long.
 Data: <  }&#177;|   > 00 00 7D B1 7C 01 00 00 
{3833975} normal block at 0x0000017CB142D520, 8 bytes long.
 Data: <0&#221;A&#177;|   > 30 DD 41 B1 7C 01 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x0000017CB1421F40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000017CB14208B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x0000017CB1437AA0, 16 bytes long.
 Data: <&#168;&#134;C&#177;|           > A8 86 43 B1 7C 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000017CB1438090, 16 bytes long.
 Data: < &#134;C&#177;|           > 80 86 43 B1 7C 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000017CB142FE70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{300} normal block at 0x0000017CB14375F0, 16 bytes long.
 Data: <X&#134;C&#177;|           > 58 86 43 B1 7C 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000017CB1437A50, 16 bytes long.
 Data: <0&#134;C&#177;|           > 30 86 43 B1 7C 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000017CB14375A0, 16 bytes long.
 Data: < &#134;C&#177;|           > 08 86 43 B1 7C 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000017CB1437FF0, 16 bytes long.
 Data: <&#224;&#133;C&#177;|           > E0 85 43 B1 7C 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000017CB1431060, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x0000017CB1437460, 16 bytes long.
 Data: < *B&#177;|           > 98 2A 42 B1 7C 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000017CB142F930, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x0000017CB1437500, 16 bytes long.
 Data: <p*B&#177;|           > 70 2A 42 B1 7C 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000017CB1437D70, 16 bytes long.
 Data: <H*B&#177;|           > 48 2A 42 B1 7C 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017CB1437550, 16 bytes long.
 Data: < *B&#177;|           > 20 2A 42 B1 7C 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000017CB1437CD0, 16 bytes long.
 Data: <&#248;)B&#177;|           > F8 29 42 B1 7C 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000017CB1437730, 16 bytes long.
 Data: <&#208;)B&#177;|           > D0 29 42 B1 7C 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017CB14373C0, 16 bytes long.
 Data: <&#168;)B&#177;|           > A8 29 42 B1 7C 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000017CB142FC30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x0000017CB1437C80, 16 bytes long.
 Data: < )B&#177;|           > 80 29 42 B1 7C 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017CB1422980, 320 bytes long.
 Data: < |C&#177;|   0&#252;B&#177;|   > 80 7C 43 B1 7C 01 00 00 30 FC 42 B1 7C 01 00 00 
{283} normal block at 0x0000017CB14376E0, 16 bytes long.
 Data: <&#192;&#133;C&#177;|           > C0 85 43 B1 7C 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017CB14378C0, 16 bytes long.
 Data: < &#133;C&#177;|           > 98 85 43 B1 7C 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017CB142FE10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x0000017CB1438310, 16 bytes long.
 Data: <p&#133;C&#177;|           > 70 85 43 B1 7C 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017CB142FED0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x0000017CB1437EB0, 16 bytes long.
 Data: <&#184;&#132;C&#177;|           > B8 84 43 B1 7C 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017CB1437B90, 16 bytes long.
 Data: < &#132;C&#177;|           > 90 84 43 B1 7C 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000017CB1437D20, 16 bytes long.
 Data: <h&#132;C&#177;|           > 68 84 43 B1 7C 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017CB1437C30, 16 bytes long.
 Data: <@&#132;C&#177;|           > 40 84 43 B1 7C 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000017CB1437F50, 16 bytes long.
 Data: < &#132;C&#177;|           > 18 84 43 B1 7C 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017CB1437F00, 16 bytes long.
 Data: <&#240;&#131;C&#177;|           > F0 83 43 B1 7C 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017CB1437E60, 16 bytes long.
 Data: <@ C&#177;|           > 40 11 43 B1 7C 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017CB1431140, 40 bytes long.
 Data: <`~C&#177;|   @&#212; &#179;|   > 60 7E 43 B1 7C 01 00 00 40 D4 0A B3 7C 01 00 00 
{269} normal block at 0x0000017CB14381D0, 16 bytes long.
 Data: <&#208;&#131;C&#177;|           > D0 83 43 B1 7C 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000017CB1437AF0, 16 bytes long.
 Data: <&#168;&#131;C&#177;|           > A8 83 43 B1 7C 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017CB142FCF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x0000017CB1437A00, 16 bytes long.
 Data: < &#131;C&#177;|           > 80 83 43 B1 7C 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000017CB1438380, 992 bytes long.
 Data: < zC&#177;|   &#240;&#252;B&#177;|   > 00 7A 43 B1 7C 01 00 00 F0 FC 42 B1 7C 01 00 00 
{101} normal block at 0x0000017CB142F4B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x0000017CB142DCA0, 16 bytes long.
 Data: <P C&#177;|           > 50 14 43 B1 7C 01 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x0000017CB1431450, 40 bytes long.
 Data: <&#160;&#220;B&#177;|   &#176;&#244;B&#177;|   > A0 DC 42 B1 7C 01 00 00 B0 F4 42 B1 7C 01 00 00 
{78} normal block at 0x0000017CB142E0B0, 16 bytes long.
 Data: < &#234;u&#247;&#247;           > 80 EA 75 F7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000017CB142DC00, 16 bytes long.
 Data: <@&#233;u&#247;&#247;           > 40 E9 75 F7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000017CB142D6B0, 16 bytes long.
 Data: <&#248;Wr&#247;&#247;           > F8 57 72 F7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000017CB142D570, 16 bytes long.
 Data: <&#216;Wr&#247;&#247;           > D8 57 72 F7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000017CB142D7F0, 16 bytes long.
 Data: <P r&#247;&#247;           > 50 04 72 F7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000017CB142D8E0, 16 bytes long.
 Data: <0 r&#247;&#247;           > 30 04 72 F7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000017CB142D480, 16 bytes long.
 Data: <&#224; r&#247;&#247;           > E0 02 72 F7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000017CB142DE80, 16 bytes long.
 Data: <  r&#247;&#247;           > 10 04 72 F7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000017CB142DD40, 16 bytes long.
 Data: <p r&#247;&#247;           > 70 04 72 F7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000017CB142D7A0, 16 bytes long.
 Data: < &#192;p&#247;&#247;           > 18 C0 70 F7 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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