Task 38629522

Name p38_2_A26_A08_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-5-6-RND9143_0
Workunit 31578977
Created 25 Apr 2026, 4:58:25 UTC
Sent 25 Apr 2026, 4:58:35 UTC
Report deadline 30 Apr 2026, 4:58:35 UTC
Received 25 Apr 2026, 7:34:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629717
Run time 2 hours 36 min 21 sec
CPU time 2 hours 37 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 28,392.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 747.14 MB
Peak swap size 13.06 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
23:59:21 (202716): wrapper (7.9.26016): starting
23:59:21 (202716): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
23:59:22 (202716): Library/usr/bin/tar.exe exited; CPU time 0.046875
23:59:22 (202716): 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\0\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\0\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
02:33:57 (202716): C:/Windows/system32/cmd.exe exited; CPU time 9469.265625
02:33:57 (202716): 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: 214323455 bytes.
Dumping objects ->
{3835311} normal block at 0x000001C725576EC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835300} normal block at 0x000001C725576C20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835289} normal block at 0x000001C7255776A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835278} normal block at 0x000001C725576BB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835267} normal block at 0x000001C725577550, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835236} normal block at 0x000001C72557F7B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x000001C7255E0C80, 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) : {3835222} normal block at 0x000001C72379DC50, 8 bytes long.
 Data: <  &#201;#&#199;   > 00 00 C9 23 C7 01 00 00 
{3834575} normal block at 0x000001C7255E02E0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001C72379D3E0, 8 bytes long.
 Data: < he%&#199;   > 80 68 65 25 C7 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001C723791500, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001C7237926F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001C7237A7870, 16 bytes long.
 Data: <&#200;&#137;z#&#199;           > C8 89 7A 23 C7 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C7237A8270, 16 bytes long.
 Data: <&#160;&#137;z#&#199;           > A0 89 7A 23 C7 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C7237A0510, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001C7237A7CD0, 16 bytes long.
 Data: <x&#137;z#&#199;           > 78 89 7A 23 C7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C7237A7C80, 16 bytes long.
 Data: <P&#137;z#&#199;           > 50 89 7A 23 C7 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C7237A7B40, 16 bytes long.
 Data: <(&#137;z#&#199;           > 28 89 7A 23 C7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C7237A8310, 16 bytes long.
 Data: < &#137;z#&#199;           > 00 89 7A 23 C7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C7237A5200, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001C7237A7B90, 16 bytes long.
 Data: <8&#246;x#&#199;           > 38 F6 78 23 C7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C72379FFD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001C7237A8450, 16 bytes long.
 Data: < &#246;x#&#199;           > 10 F6 78 23 C7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C7237A7910, 16 bytes long.
 Data: <&#232;&#245;x#&#199;           > E8 F5 78 23 C7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C7237A8400, 16 bytes long.
 Data: <&#192;&#245;x#&#199;           > C0 F5 78 23 C7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C7237A8590, 16 bytes long.
 Data: < &#245;x#&#199;           > 98 F5 78 23 C7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C7237A7780, 16 bytes long.
 Data: <p&#245;x#&#199;           > 70 F5 78 23 C7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C7237A7F00, 16 bytes long.
 Data: <H&#245;x#&#199;           > 48 F5 78 23 C7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C72379FF10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001C7237A7E10, 16 bytes long.
 Data: < &#245;x#&#199;           > 20 F5 78 23 C7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C72378F520, 320 bytes long.
 Data: < ~z#&#199;    &#255;y#&#199;   > 10 7E 7A 23 C7 01 00 00 10 FF 79 23 C7 01 00 00 
{276} normal block at 0x000001C7237A85E0, 16 bytes long.
 Data: <&#224; z#&#199;           > E0 88 7A 23 C7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C7237A8180, 16 bytes long.
 Data: <&#184; z#&#199;           > B8 88 7A 23 C7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C7237A0210, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001C7237A8220, 16 bytes long.
 Data: <  z#&#199;           > 90 88 7A 23 C7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C72379FE50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001C7237A7AF0, 16 bytes long.
 Data: <&#216;&#135;z#&#199;           > D8 87 7A 23 C7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C7237A8130, 16 bytes long.
 Data: <&#176;&#135;z#&#199;           > B0 87 7A 23 C7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C7237A7E60, 16 bytes long.
 Data: < &#135;z#&#199;           > 88 87 7A 23 C7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C7237A7C30, 16 bytes long.
 Data: <`&#135;z#&#199;           > 60 87 7A 23 C7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C7237A84A0, 16 bytes long.
 Data: <8&#135;z#&#199;           > 38 87 7A 23 C7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C7237A7BE0, 16 bytes long.
 Data: < &#135;z#&#199;           > 10 87 7A 23 C7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C7237A7FA0, 16 bytes long.
 Data: < Nz#&#199;           > 80 4E 7A 23 C7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C7237A4E80, 40 bytes long.
 Data: <&#160; z#&#199;   &#176;&#247;W%&#199;   > A0 7F 7A 23 C7 01 00 00 B0 F7 57 25 C7 01 00 00 
{262} normal block at 0x000001C7237A7AA0, 16 bytes long.
 Data: <&#240;&#134;z#&#199;           > F0 86 7A 23 C7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C7237A8090, 16 bytes long.
 Data: <&#200;&#134;z#&#199;           > C8 86 7A 23 C7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C7237A0330, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001C7237A81D0, 16 bytes long.
 Data: <&#160;&#134;z#&#199;           > A0 86 7A 23 C7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C7237A86A0, 992 bytes long.
 Data: <&#208; z#&#199;   0 z#&#199;   > D0 81 7A 23 C7 01 00 00 30 03 7A 23 C7 01 00 00 
{94} normal block at 0x000001C72379F6D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001C72379DB10, 16 bytes long.
 Data: <&#160;Tz#&#199;           > A0 54 7A 23 C7 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001C7237A54A0, 40 bytes long.
 Data: < &#219;y#&#199;   &#208;&#246;y#&#199;   > 10 DB 79 23 C7 01 00 00 D0 F6 79 23 C7 01 00 00 
{71} normal block at 0x000001C72379D6B0, 16 bytes long.
 Data: < &#234;V&#243;&#246;           > 80 EA 56 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C72379D4D0, 16 bytes long.
 Data: <@&#233;V&#243;&#246;           > 40 E9 56 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C72379DF20, 16 bytes long.
 Data: <&#248;WS&#243;&#246;           > F8 57 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C72379D7F0, 16 bytes long.
 Data: <&#216;WS&#243;&#246;           > D8 57 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C72379DF70, 16 bytes long.
 Data: <P S&#243;&#246;           > 50 04 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C72379D480, 16 bytes long.
 Data: <0 S&#243;&#246;           > 30 04 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C72379D7A0, 16 bytes long.
 Data: <&#224; S&#243;&#246;           > E0 02 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C72379D520, 16 bytes long.
 Data: <  S&#243;&#246;           > 10 04 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C72379E060, 16 bytes long.
 Data: <p S&#243;&#246;           > 70 04 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C72379DBB0, 16 bytes long.
 Data: < &#192;Q&#243;&#246;           > 18 C0 51 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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