Task 38643374

Name BACE_A29_A09_r0_5-QUICO_ATM_OpenFF23_NAGL_BACE-5-6-RND0572_0
Workunit 31589790
Created 7 May 2026, 13:04:33 UTC
Sent 7 May 2026, 13:04:36 UTC
Report deadline 12 May 2026, 13:04:36 UTC
Received 8 May 2026, 2:03:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638240
Run time 12 hours 39 min 8 sec
CPU time 12 hours 19 min 51 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 664.69 MB
Peak swap size 12.78 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
06:25:14 (17984): wrapper (7.9.26016): starting
06:25:14 (17984): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A09_0.pdb
QB_A29_A09_0.xml
QB_A29_A09.inpcrd
QB_A29_A09_input.yaml
QB_A29_A09.pdb
QB_A29_A09.prmtop
QB_A29_A09_sys.xml
run.bat
run.sh
06:25:17 (17984): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:25:17 (17984): 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\4\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\4\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
19:03:14 (17984): C:/Windows/system32/cmd.exe exited; CPU time 44391.859375
19:03:14 (17984): 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: 534914729 bytes.
Dumping objects ->
{3835310} normal block at 0x0000018BEA2ECC10, 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 0x0000018BE8554C80, 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 0x0000018BE8554A50, 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 0x0000018BE85549E0, 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 0x0000018BE8554CF0, 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 0x0000018BEA334740, 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 0x0000018BEA34E900, 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 0x0000018BE854A7B0, 8 bytes long.
 Data: <  M&#232;&#139;   > 00 00 4D E8 8B 01 00 00 
{3834573} normal block at 0x0000018BEA34EC70, 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 0x0000018BE854A940, 8 bytes long.
 Data: <P&#170;W&#232;&#139;   > 50 AA 57 E8 8B 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000018BE8551000, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000018BE8545C30, 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 0x0000018BE8555720, 16 bytes long.
 Data: < gU&#232;&#139;           > 08 67 55 E8 8B 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018BE85555E0, 16 bytes long.
 Data: <&#224;fU&#232;&#139;           > E0 66 55 E8 8B 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018BE85501B0, 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 0x0000018BE8556170, 16 bytes long.
 Data: <&#184;fU&#232;&#139;           > B8 66 55 E8 8B 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018BE8555860, 16 bytes long.
 Data: < fU&#232;&#139;           > 90 66 55 E8 8B 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018BE8556120, 16 bytes long.
 Data: <hfU&#232;&#139;           > 68 66 55 E8 8B 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018BE8555C70, 16 bytes long.
 Data: <@fU&#232;&#139;           > 40 66 55 E8 8B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018BE8554740, 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 0x0000018BE85560D0, 16 bytes long.
 Data: <( T&#232;&#139;           > 28 90 54 E8 8B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018BE854FA30, 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 0x0000018BE8556030, 16 bytes long.
 Data: <  T&#232;&#139;           > 00 90 54 E8 8B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018BE8555EA0, 16 bytes long.
 Data: <&#216; T&#232;&#139;           > D8 8F 54 E8 8B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018BE8555900, 16 bytes long.
 Data: <&#176; T&#232;&#139;           > B0 8F 54 E8 8B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018BE8555810, 16 bytes long.
 Data: <  T&#232;&#139;           > 88 8F 54 E8 8B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018BE8555E50, 16 bytes long.
 Data: <` T&#232;&#139;           > 60 8F 54 E8 8B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018BE85556D0, 16 bytes long.
 Data: <8 T&#232;&#139;           > 38 8F 54 E8 8B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018BE8550330, 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 0x0000018BE8555630, 16 bytes long.
 Data: <  T&#232;&#139;           > 10 8F 54 E8 8B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018BE8548F10, 320 bytes long.
 Data: <0VU&#232;&#139;   0 U&#232;&#139;   > 30 56 55 E8 8B 01 00 00 30 03 55 E8 8B 01 00 00 
{275} normal block at 0x0000018BE8555E00, 16 bytes long.
 Data: < fU&#232;&#139;           > 20 66 55 E8 8B 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018BE8555D10, 16 bytes long.
 Data: <&#248;eU&#232;&#139;           > F8 65 55 E8 8B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018BE8550150, 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 0x0000018BE8555450, 16 bytes long.
 Data: <&#208;eU&#232;&#139;           > D0 65 55 E8 8B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018BE854FCD0, 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 0x0000018BE8555FE0, 16 bytes long.
 Data: < eU&#232;&#139;           > 18 65 55 E8 8B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018BE85557C0, 16 bytes long.
 Data: <&#240;dU&#232;&#139;           > F0 64 55 E8 8B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018BE8555310, 16 bytes long.
 Data: <&#200;dU&#232;&#139;           > C8 64 55 E8 8B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018BE85552C0, 16 bytes long.
 Data: <&#160;dU&#232;&#139;           > A0 64 55 E8 8B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018BE8555F90, 16 bytes long.
 Data: <xdU&#232;&#139;           > 78 64 55 E8 8B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018BE8555DB0, 16 bytes long.
 Data: <PdU&#232;&#139;           > 50 64 55 E8 8B 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018BE8555F40, 16 bytes long.
 Data: <&#208;FU&#232;&#139;           > D0 46 55 E8 8B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018BE85546D0, 40 bytes long.
 Data: <@_U&#232;&#139;   @G3&#234;&#139;   > 40 5F 55 E8 8B 01 00 00 40 47 33 EA 8B 01 00 00 
{261} normal block at 0x0000018BE8555C20, 16 bytes long.
 Data: <0dU&#232;&#139;           > 30 64 55 E8 8B 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018BE8555540, 16 bytes long.
 Data: < dU&#232;&#139;           > 08 64 55 E8 8B 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018BE854FAF0, 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 0x0000018BE8555950, 16 bytes long.
 Data: <&#224;cU&#232;&#139;           > E0 63 55 E8 8B 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000018BE85563E0, 992 bytes long.
 Data: <PYU&#232;&#139;   &#240;&#250;T&#232;&#139;   > 50 59 55 E8 8B 01 00 00 F0 FA 54 E8 8B 01 00 00 
{93} normal block at 0x0000018BE854FFD0, 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 0x0000018BE854A3F0, 16 bytes long.
 Data: < &#238;S&#232;&#139;           > 20 EE 53 E8 8B 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000018BE853EE20, 40 bytes long.
 Data: <&#240;&#163;T&#232;&#139;   &#208;&#255;T&#232;&#139;   > F0 A3 54 E8 8B 01 00 00 D0 FF 54 E8 8B 01 00 00 
{70} normal block at 0x0000018BE854AA30, 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 0x0000018BE854AC60, 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 0x0000018BE854AC10, 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 0x0000018BE854A1C0, 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 0x0000018BE854B020, 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 0x0000018BE854A4E0, 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 0x0000018BE854A670, 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 0x0000018BE854AF30, 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 0x0000018BE854A850, 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 0x0000018BE854AF80, 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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