Task 38644241

Name p38_3_A05_A34_r0_1-QUICO_ATM_OpenFF_NAGL_p38_3-4-6-RND1065_0
Workunit 31589973
Created 8 May 2026, 9:09:53 UTC
Sent 8 May 2026, 9:09:55 UTC
Report deadline 13 May 2026, 9:09:55 UTC
Received 8 May 2026, 13:34:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648521
Run time 4 hours 21 min 22 sec
CPU time 4 hours 20 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,693.96 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 714.70 MB
Peak swap size 9.78 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
05:10:53 (20344): wrapper (7.9.26016): starting
05:10:53 (20344): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A34_0.pdb
QB_A05_A34_0.xml
QB_A05_A34.inpcrd
QB_A05_A34_input.yaml
QB_A05_A34.pdb
QB_A05_A34.prmtop
QB_A05_A34_sys.xml
run.bat
run.sh
05:10:55 (20344): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:10:55 (20344): 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
09:31:28 (20344): C:/Windows/system32/cmd.exe exited; CPU time 15625.343750
09:31:28 (20344): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 212362015 bytes.
Dumping objects ->
{3835266} normal block at 0x0000018871516CB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835255} normal block at 0x0000018871516C40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835244} normal block at 0x0000018871516AF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835233} normal block at 0x0000018871516BD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x00000188715168C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835191} normal block at 0x0000018873196CA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x0000018871560D40, 140 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) : {3835177} normal block at 0x000001887150E950, 8 bytes long.
 Data: <  Nq    > 00 00 4E 71 88 01 00 00 
{3834553} normal block at 0x0000018871560EE0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833941} normal block at 0x000001887150EE50, 8 bytes long.
 Data: <`["s    > 60 5B 22 73 88 01 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x0000018871502530, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018871503860, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{286} normal block at 0x0000018871517B40, 16 bytes long.
 Data: <x Qq            > 78 1C 51 71 88 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018871517140, 16 bytes long.
 Data: <P Qq            > 50 1C 51 71 88 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000188715122C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{283} normal block at 0x0000018871517E10, 16 bytes long.
 Data: <( Qq            > 28 1C 51 71 88 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000188715170F0, 16 bytes long.
 Data: <  Qq            > 00 1C 51 71 88 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018871517AF0, 16 bytes long.
 Data: <&#216; Qq            > D8 1B 51 71 88 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018871517C80, 16 bytes long.
 Data: <&#176; Qq            > B0 1B 51 71 88 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000188715169A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{278} normal block at 0x00000188715173C0, 16 bytes long.
 Data: <  Pq            > 98 0C 50 71 88 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018871512020, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x00000188715177D0, 16 bytes long.
 Data: <p Pq            > 70 0C 50 71 88 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018871517D70, 16 bytes long.
 Data: <H Pq            > 48 0C 50 71 88 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018871517370, 16 bytes long.
 Data: <  Pq            > 20 0C 50 71 88 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018871517780, 16 bytes long.
 Data: <&#248; Pq            > F8 0B 50 71 88 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018871516F10, 16 bytes long.
 Data: <&#208; Pq            > D0 0B 50 71 88 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018871517DC0, 16 bytes long.
 Data: <&#168; Pq            > A8 0B 50 71 88 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000188715129E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{268} normal block at 0x0000018871517C30, 16 bytes long.
 Data: <  Pq            > 80 0B 50 71 88 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018871500B80, 320 bytes long.
 Data: <0|Qq    &#224;)Qq    > 30 7C 51 71 88 01 00 00 E0 29 51 71 88 01 00 00 
{266} normal block at 0x00000188715176E0, 16 bytes long.
 Data: <  Qq            > 90 1B 51 71 88 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018871517320, 16 bytes long.
 Data: <h Qq            > 68 1B 51 71 88 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018871512260, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x0000018871517CD0, 16 bytes long.
 Data: <@ Qq            > 40 1B 51 71 88 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018871512F20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x0000018871517BE0, 16 bytes long.
 Data: <  Qq            > 88 1A 51 71 88 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018871517640, 16 bytes long.
 Data: <` Qq            > 60 1A 51 71 88 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018871517820, 16 bytes long.
 Data: <8 Qq            > 38 1A 51 71 88 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000018871517690, 16 bytes long.
 Data: <  Qq            > 10 1A 51 71 88 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000188715172D0, 16 bytes long.
 Data: <&#232; Qq            > E8 19 51 71 88 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000188715170A0, 16 bytes long.
 Data: <&#192; Qq            > C0 19 51 71 88 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000188715174B0, 16 bytes long.
 Data: < mQq            > 90 6D 51 71 88 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000018871516D90, 40 bytes long.
 Data: <&#176;tQq    &#160;l s    > B0 74 51 71 88 01 00 00 A0 6C 19 73 88 01 00 00 
{252} normal block at 0x00000188715178C0, 16 bytes long.
 Data: <&#160; Qq            > A0 19 51 71 88 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000018871517050, 16 bytes long.
 Data: <x Qq            > 78 19 51 71 88 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000188715121A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{249} normal block at 0x0000018871517410, 16 bytes long.
 Data: <P Qq            > 50 19 51 71 88 01 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x0000018871511950, 992 bytes long.
 Data: < tQq    &#160;!Qq    > 10 74 51 71 88 01 00 00 A0 21 51 71 88 01 00 00 
{84} normal block at 0x0000018871512DA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x000001887150F6C0, 16 bytes long.
 Data: <  Pq            > 10 08 50 71 88 01 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x0000018871500810, 40 bytes long.
 Data: <&#192;&#246;Pq    &#160;-Qq    > C0 F6 50 71 88 01 00 00 A0 2D 51 71 88 01 00 00 
{61} normal block at 0x000001887150ED10, 16 bytes long.
 Data: < &#234;.&#221;&#247;           > 80 EA 2E DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001887150EDB0, 16 bytes long.
 Data: <@&#233;.&#221;&#247;           > 40 E9 2E DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001887150F5D0, 16 bytes long.
 Data: <&#248;W+&#221;&#247;           > F8 57 2B DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001887150ECC0, 16 bytes long.
 Data: <&#216;W+&#221;&#247;           > D8 57 2B DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001887150EB80, 16 bytes long.
 Data: <P +&#221;&#247;           > 50 04 2B DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001887150F120, 16 bytes long.
 Data: <0 +&#221;&#247;           > 30 04 2B DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001887150F670, 16 bytes long.
 Data: <&#224; +&#221;&#247;           > E0 02 2B DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001887150ED60, 16 bytes long.
 Data: <  +&#221;&#247;           > 10 04 2B DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001887150EFE0, 16 bytes long.
 Data: <p +&#221;&#247;           > 70 04 2B DD F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000001887150EB30, 16 bytes long.
 Data: < &#192;)&#221;&#247;           > 18 C0 29 DD F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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