Task 38644911

Name BACE_A16_A01_r0_1-QUICO_ATM_OpenFF23_NAGL_BACE-3-6-RND1788_0
Workunit 31590138
Created 10 May 2026, 13:28:25 UTC
Sent 10 May 2026, 13:28:31 UTC
Report deadline 15 May 2026, 13:28:31 UTC
Received 11 May 2026, 0:54:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638240
Run time 10 hours 32 min 35 sec
CPU time 10 hours 16 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,212.57 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 671.27 MB
Peak swap size 12.79 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
07:22:23 (17460): wrapper (7.9.26016): starting
07:22:23 (17460): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A01_0.pdb
QB_A16_A01_0.xml
QB_A16_A01.inpcrd
QB_A16_A01_input.yaml
QB_A16_A01.pdb
QB_A16_A01.prmtop
QB_A16_A01_sys.xml
run.bat
run.sh
07:22:26 (17460): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:22:26 (17460): 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
17:53:47 (17460): C:/Windows/system32/cmd.exe exited; CPU time 37013.953125
17:53:47 (17460): 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: 441602375 bytes.
Dumping objects ->
{3835310} normal block at 0x000001761DCECE40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835299} normal block at 0x000001761BFB4C80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835288} normal block at 0x000001761BFB4B30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835277} normal block at 0x000001761BFB4AC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x000001761BFB4A50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835235} normal block at 0x000001761DD368C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x000001761DD4E7A0, 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) : {3835221} normal block at 0x000001761BFAAD50, 8 bytes long.
 Data: <  &#174; v   > 00 00 AE 1D 76 01 00 00 
{3834573} normal block at 0x000001761DD4E9B0, 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 0x000001761BFAABC0, 8 bytes long.
 Data: <P&#170;&#253; v   > 50 AA FD 1B 76 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001761BFB1000, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001761BFA6A40, 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 0x000001761BFB5B80, 16 bytes long.
 Data: < g&#251; v           > 08 67 FB 1B 76 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001761BFB5720, 16 bytes long.
 Data: <&#224;f&#251; v           > E0 66 FB 1B 76 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001761BFAFFD0, 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 0x000001761BFB5810, 16 bytes long.
 Data: <&#184;f&#251; v           > B8 66 FB 1B 76 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001761BFB5590, 16 bytes long.
 Data: < f&#251; v           > 90 66 FB 1B 76 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001761BFB5540, 16 bytes long.
 Data: <hf&#251; v           > 68 66 FB 1B 76 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001761BFB53B0, 16 bytes long.
 Data: <@f&#251; v           > 40 66 FB 1B 76 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001761BFB47B0, 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 0x000001761BFB5C70, 16 bytes long.
 Data: <( &#250; v           > 28 90 FA 1B 76 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001761BFAFC10, 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 0x000001761BFB5900, 16 bytes long.
 Data: <  &#250; v           > 00 90 FA 1B 76 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001761BFB61C0, 16 bytes long.
 Data: <&#216; &#250; v           > D8 8F FA 1B 76 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001761BFB54A0, 16 bytes long.
 Data: <&#176; &#250; v           > B0 8F FA 1B 76 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001761BFB56D0, 16 bytes long.
 Data: <  &#250; v           > 88 8F FA 1B 76 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001761BFB5FE0, 16 bytes long.
 Data: <` &#250; v           > 60 8F FA 1B 76 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001761BFB54F0, 16 bytes long.
 Data: <8 &#250; v           > 38 8F FA 1B 76 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001761BFAFE50, 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 0x000001761BFB5AE0, 16 bytes long.
 Data: <  &#250; v           > 10 8F FA 1B 76 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001761BFA8F10, 320 bytes long.
 Data: <&#224;Z&#251; v   P&#254;&#250; v   > E0 5A FB 1B 76 01 00 00 50 FE FA 1B 76 01 00 00 
{275} normal block at 0x000001761BFB59A0, 16 bytes long.
 Data: < f&#251; v           > 20 66 FB 1B 76 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001761BFB5360, 16 bytes long.
 Data: <&#248;e&#251; v           > F8 65 FB 1B 76 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001761BFB0150, 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 0x000001761BFB5860, 16 bytes long.
 Data: <&#208;e&#251; v           > D0 65 FB 1B 76 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001761BFB0570, 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 0x000001761BFB6170, 16 bytes long.
 Data: < e&#251; v           > 18 65 FB 1B 76 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001761BFB5B30, 16 bytes long.
 Data: <&#240;d&#251; v           > F0 64 FB 1B 76 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001761BFB5310, 16 bytes long.
 Data: <&#200;d&#251; v           > C8 64 FB 1B 76 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001761BFB5680, 16 bytes long.
 Data: <&#160;d&#251; v           > A0 64 FB 1B 76 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001761BFB5C20, 16 bytes long.
 Data: <xd&#251; v           > 78 64 FB 1B 76 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001761BFB5DB0, 16 bytes long.
 Data: <Pd&#251; v           > 50 64 FB 1B 76 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001761BFB5400, 16 bytes long.
 Data: <@G&#251; v           > 40 47 FB 1B 76 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001761BFB4740, 40 bytes long.
 Data: < T&#251; v   &#192;h&#211; v   > 00 54 FB 1B 76 01 00 00 C0 68 D3 1D 76 01 00 00 
{261} normal block at 0x000001761BFB5630, 16 bytes long.
 Data: <0d&#251; v           > 30 64 FB 1B 76 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001761BFB5950, 16 bytes long.
 Data: < d&#251; v           > 08 64 FB 1B 76 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001761BFAF850, 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 0x000001761BFB58B0, 16 bytes long.
 Data: <&#224;c&#251; v           > E0 63 FB 1B 76 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001761BFB63E0, 992 bytes long.
 Data: <&#176;X&#251; v   P&#248;&#250; v   > B0 58 FB 1B 76 01 00 00 50 F8 FA 1B 76 01 00 00 
{93} normal block at 0x000001761BFB01B0, 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 0x000001761BFAAB70, 16 bytes long.
 Data: < &#238;&#249; v           > 20 EE F9 1B 76 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001761BF9EE20, 40 bytes long.
 Data: <p&#171;&#250; v   &#176; &#251; v   > 70 AB FA 1B 76 01 00 00 B0 01 FB 1B 76 01 00 00 
{70} normal block at 0x000001761BFAA3F0, 16 bytes long.
 Data: < &#234;&#132; &#247;           > 80 EA 84 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001761BFAADA0, 16 bytes long.
 Data: <@&#233;&#132; &#247;           > 40 E9 84 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001761BFAADF0, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001761BFAA710, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001761BFAA8A0, 16 bytes long.
 Data: <P   &#247;           > 50 04 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001761BFAA990, 16 bytes long.
 Data: <0   &#247;           > 30 04 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001761BFAAF80, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001761BFAAA80, 16 bytes long.
 Data: <    &#247;           > 10 04 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001761BFAA760, 16 bytes long.
 Data: <p   &#247;           > 70 04 81 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001761BFAA940, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 7F 15 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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