Task 38620251

Name p38_2_A23_A08_r0_4-QUICO_ATM_OpenFF_NAGL_p38_2-4-6-RND3251_0
Workunit 31571502
Created 19 Apr 2026, 7:04:52 UTC
Sent 19 Apr 2026, 7:05:03 UTC
Report deadline 24 Apr 2026, 7:05:03 UTC
Received 19 Apr 2026, 11:03:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 605313
Run time 3 hours 58 min 12 sec
CPU time 4 hours 2 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,251.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 707.08 MB
Peak swap size 9.77 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
02:12:31 (23784): wrapper (7.9.26016): starting
02:12:31 (23784): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A08_0.pdb
QB_A23_A08_0.xml
QB_A23_A08.inpcrd
QB_A23_A08_input.yaml
QB_A23_A08.pdb
QB_A23_A08.prmtop
QB_A23_A08_sys.xml
run.bat
run.sh
02:12:32 (23784): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:12:32 (23784): 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
06:07:46 (23784): C:/Windows/system32/cmd.exe exited; CPU time 14558.734375
06:07:46 (23784): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 256212823 bytes.
Dumping objects ->
{3835219} normal block at 0x000001D923D6A320, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x000001D923D69DE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x000001D923D6A400, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835186} normal block at 0x000001D923D6A080, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x000001D923D69FA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835144} normal block at 0x000001D925A191C0, 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) : {3835131} normal block at 0x000001D923D39D90, 8 bytes long.
 Data: <  &#208;#&#217;   > 00 00 D0 23 D9 01 00 00 
{3833973} normal block at 0x000001D923D3A060, 8 bytes long.
 Data: <&#240;&#203;&#214;#&#217;   > F0 CB D6 23 D9 01 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001D923D31850, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001D923D326A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x000001D923D47140, 16 bytes long.
 Data: < x&#212;#&#217;           > 98 78 D4 23 D9 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001D923D470A0, 16 bytes long.
 Data: <px&#212;#&#217;           > 70 78 D4 23 D9 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001D923D40EB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x000001D923D46600, 16 bytes long.
 Data: <Hx&#212;#&#217;           > 48 78 D4 23 D9 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001D923D472D0, 16 bytes long.
 Data: < x&#212;#&#217;           > 20 78 D4 23 D9 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D923D47500, 16 bytes long.
 Data: <&#248;w&#212;#&#217;           > F8 77 D4 23 D9 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D923D47050, 16 bytes long.
 Data: <&#208;w&#212;#&#217;           > D0 77 D4 23 D9 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D923D42B00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x000001D923D46DD0, 16 bytes long.
 Data: <&#184; &#211;#&#217;           > B8 07 D3 23 D9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D923D406D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x000001D923D47000, 16 bytes long.
 Data: <  &#211;#&#217;           > 90 07 D3 23 D9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D923D46B00, 16 bytes long.
 Data: <h &#211;#&#217;           > 68 07 D3 23 D9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D923D47280, 16 bytes long.
 Data: <@ &#211;#&#217;           > 40 07 D3 23 D9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D923D46AB0, 16 bytes long.
 Data: <  &#211;#&#217;           > 18 07 D3 23 D9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D923D46FB0, 16 bytes long.
 Data: <&#240; &#211;#&#217;           > F0 06 D3 23 D9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D923D46EC0, 16 bytes long.
 Data: <&#200; &#211;#&#217;           > C8 06 D3 23 D9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D923D40610, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x000001D923D46970, 16 bytes long.
 Data: <&#160; &#211;#&#217;           > A0 06 D3 23 D9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D923D306A0, 320 bytes long.
 Data: <pi&#212;#&#217;     &#212;#&#217;   > 70 69 D4 23 D9 01 00 00 10 06 D4 23 D9 01 00 00 
{282} normal block at 0x000001D923D465B0, 16 bytes long.
 Data: <&#176;w&#212;#&#217;           > B0 77 D4 23 D9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D923D46BF0, 16 bytes long.
 Data: < w&#212;#&#217;           > 88 77 D4 23 D9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D923D405B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x000001D923D46F10, 16 bytes long.
 Data: <`w&#212;#&#217;           > 60 77 D4 23 D9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D923D402B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x000001D923D471E0, 16 bytes long.
 Data: <&#168;v&#212;#&#217;           > A8 76 D4 23 D9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D923D47460, 16 bytes long.
 Data: < v&#212;#&#217;           > 80 76 D4 23 D9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D923D46F60, 16 bytes long.
 Data: <Xv&#212;#&#217;           > 58 76 D4 23 D9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D923D46790, 16 bytes long.
 Data: <0v&#212;#&#217;           > 30 76 D4 23 D9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D923D466F0, 16 bytes long.
 Data: < v&#212;#&#217;           > 08 76 D4 23 D9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D923D46A60, 16 bytes long.
 Data: <&#224;u&#212;#&#217;           > E0 75 D4 23 D9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D923D474B0, 16 bytes long.
 Data: < .&#212;#&#217;           > 10 2E D4 23 D9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D923D42E10, 40 bytes long.
 Data: <&#176;t&#212;#&#217;   &#192;&#145;&#161;%&#217;   > B0 74 D4 23 D9 01 00 00 C0 91 A1 25 D9 01 00 00 
{268} normal block at 0x000001D923D470F0, 16 bytes long.
 Data: <&#192;u&#212;#&#217;           > C0 75 D4 23 D9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D923D47230, 16 bytes long.
 Data: < u&#212;#&#217;           > 98 75 D4 23 D9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D923D40910, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x000001D923D46920, 16 bytes long.
 Data: <pu&#212;#&#217;           > 70 75 D4 23 D9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D923D47570, 992 bytes long.
 Data: < i&#212;#&#217;    	&#212;#&#217;   > 20 69 D4 23 D9 01 00 00 10 09 D4 23 D9 01 00 00 
{100} normal block at 0x000001D923D40F70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x000001D923D3A830, 16 bytes long.
 Data: <@0&#212;#&#217;           > 40 30 D4 23 D9 01 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x000001D923D43040, 40 bytes long.
 Data: <0&#168;&#211;#&#217;   p &#212;#&#217;   > 30 A8 D3 23 D9 01 00 00 70 0F D4 23 D9 01 00 00 
{77} normal block at 0x000001D923D3A010, 16 bytes long.
 Data: < &#234;}F&#247;           > 80 EA 7D 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001D923D3A600, 16 bytes long.
 Data: <@&#233;}F&#247;           > 40 E9 7D 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001D923D39CF0, 16 bytes long.
 Data: <&#248;WzF&#247;           > F8 57 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001D923D39F20, 16 bytes long.
 Data: <&#216;WzF&#247;           > D8 57 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001D923D39CA0, 16 bytes long.
 Data: <P zF&#247;           > 50 04 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001D923D39D40, 16 bytes long.
 Data: <0 zF&#247;           > 30 04 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001D923D39C50, 16 bytes long.
 Data: <&#224; zF&#247;           > E0 02 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D923D39BB0, 16 bytes long.
 Data: <  zF&#247;           > 10 04 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D923D3A6A0, 16 bytes long.
 Data: <p zF&#247;           > 70 04 7A 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D923D39E30, 16 bytes long.
 Data: < &#192;xF&#247;           > 18 C0 78 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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