Task 38617606

Name p38_2_A30_A33_r0_2-QUICO_ATM_OpenFF_NAGL_p38_2-2-6-RND4825_0
Workunit 31569241
Created 18 Apr 2026, 5:50:41 UTC
Sent 18 Apr 2026, 5:50:50 UTC
Report deadline 23 Apr 2026, 5:50:50 UTC
Received 23 Apr 2026, 9:46:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609517
Run time 6 hours 28 min 13 sec
CPU time 6 hours 28 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,135.01 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 708.09 MB
Peak swap size 12.94 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
05:36:19 (16688): wrapper (7.9.26016): starting
05:36:19 (16688): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A33_0.pdb
QB_A30_A33_0.xml
QB_A30_A33.inpcrd
QB_A30_A33_input.yaml
QB_A30_A33.pdb
QB_A30_A33.prmtop
QB_A30_A33_sys.xml
run.bat
run.sh
05:36:21 (16688): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:36:21 (16688): 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\8\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\8\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
11:46:08 (16688): C:/Windows/system32/cmd.exe exited; CPU time 23293.406250
11:46:08 (16688): 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: 284338641 bytes.
Dumping objects ->
{3835247} normal block at 0x000001F97C9782B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x000001F97ABB4E30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x000001F97ABB4B90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835214} normal block at 0x000001F97ABB4B20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x000001F97ABB49D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835172} normal block at 0x000001F97C98A280, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835161} normal block at 0x000001F97C99EC00, 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) : {3835158} normal block at 0x000001F97ABAD840, 8 bytes long.
 Data: <  	{&#249;   > 00 00 09 7B F9 01 00 00 
{3834544} normal block at 0x000001F97C99E890, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000001F97ABAD700, 8 bytes long.
 Data: <P&#213;&#185;z&#249;   > 50 D5 B9 7A F9 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001F97ABA1210, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F97ABA1920, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001F97ABB5DD0, 16 bytes long.
 Data: < g&#187;z&#249;           > 08 67 BB 7A F9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F97ABB6140, 16 bytes long.
 Data: <&#224;f&#187;z&#249;           > E0 66 BB 7A F9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F97ABB0D10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001F97ABB6280, 16 bytes long.
 Data: <&#184;f&#187;z&#249;           > B8 66 BB 7A F9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F97ABB59C0, 16 bytes long.
 Data: < f&#187;z&#249;           > 90 66 BB 7A F9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F97ABB5D80, 16 bytes long.
 Data: <hf&#187;z&#249;           > 68 66 BB 7A F9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F97ABB5880, 16 bytes long.
 Data: <@f&#187;z&#249;           > 40 66 BB 7A F9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F97ABB4F10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001F97ABB5AB0, 16 bytes long.
 Data: <  &#186;z&#249;           > 98 05 BA 7A F9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F97ABB0530, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001F97ABB5B50, 16 bytes long.
 Data: <p &#186;z&#249;           > 70 05 BA 7A F9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F97ABB5970, 16 bytes long.
 Data: <H &#186;z&#249;           > 48 05 BA 7A F9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F97ABB5E70, 16 bytes long.
 Data: <  &#186;z&#249;           > 20 05 BA 7A F9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F97ABB5E20, 16 bytes long.
 Data: <&#248; &#186;z&#249;           > F8 04 BA 7A F9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F97ABB60F0, 16 bytes long.
 Data: <&#208; &#186;z&#249;           > D0 04 BA 7A F9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F97ABB5830, 16 bytes long.
 Data: <&#168; &#186;z&#249;           > A8 04 BA 7A F9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F97ABB0BF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000001F97ABB6050, 16 bytes long.
 Data: <  &#186;z&#249;           > 80 04 BA 7A F9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F97ABA0480, 320 bytes long.
 Data: <P`&#187;z&#249;   &#240; &#187;z&#249;   > 50 60 BB 7A F9 01 00 00 F0 0B BB 7A F9 01 00 00 
{268} normal block at 0x000001F97ABB5650, 16 bytes long.
 Data: < f&#187;z&#249;           > 20 66 BB 7A F9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F97ABB5D30, 16 bytes long.
 Data: <&#248;e&#187;z&#249;           > F8 65 BB 7A F9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F97ABB0E30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001F97ABB5BA0, 16 bytes long.
 Data: <&#208;e&#187;z&#249;           > D0 65 BB 7A F9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F97ABB12B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001F97ABB5A60, 16 bytes long.
 Data: < e&#187;z&#249;           > 18 65 BB 7A F9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F97ABB5C90, 16 bytes long.
 Data: <&#240;d&#187;z&#249;           > F0 64 BB 7A F9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F97ABB56F0, 16 bytes long.
 Data: <&#200;d&#187;z&#249;           > C8 64 BB 7A F9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F97ABB54C0, 16 bytes long.
 Data: <&#160;d&#187;z&#249;           > A0 64 BB 7A F9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F97ABB5B00, 16 bytes long.
 Data: <xd&#187;z&#249;           > 78 64 BB 7A F9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F97ABB5FB0, 16 bytes long.
 Data: <Pd&#187;z&#249;           > 50 64 BB 7A F9 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F97ABB5920, 16 bytes long.
 Data: < H&#187;z&#249;           > 10 48 BB 7A F9 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001F97ABB4810, 40 bytes long.
 Data: < Y&#187;z&#249;    &#162; |&#249;   > 20 59 BB 7A F9 01 00 00 80 A2 98 7C F9 01 00 00 
{254} normal block at 0x000001F97ABB60A0, 16 bytes long.
 Data: <0d&#187;z&#249;           > 30 64 BB 7A F9 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001F97ABB5CE0, 16 bytes long.
 Data: < d&#187;z&#249;           > 08 64 BB 7A F9 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001F97ABB0C50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001F97ABB5BF0, 16 bytes long.
 Data: <&#224;c&#187;z&#249;           > E0 63 BB 7A F9 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001F97ABB63E0, 992 bytes long.
 Data: <&#240;[&#187;z&#249;   P &#187;z&#249;   > F0 5B BB 7A F9 01 00 00 50 0C BB 7A F9 01 00 00 
{86} normal block at 0x000001F97ABB0CB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001F97ABAD020, 16 bytes long.
 Data: <P&#236;&#185;z&#249;           > 50 EC B9 7A F9 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001F97AB9EC50, 40 bytes long.
 Data: < &#208;&#186;z&#249;   &#176; &#187;z&#249;   > 20 D0 BA 7A F9 01 00 00 B0 0C BB 7A F9 01 00 00 
{63} normal block at 0x000001F97ABAD200, 16 bytes long.
 Data: < &#234;]Z&#246;           > 80 EA 5D 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F97ABAD750, 16 bytes long.
 Data: <@&#233;]Z&#246;           > 40 E9 5D 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F97ABADC00, 16 bytes long.
 Data: <&#248;WZZ&#246;           > F8 57 5A 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F97ABAD7F0, 16 bytes long.
 Data: <&#216;WZZ&#246;           > D8 57 5A 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F97ABAD980, 16 bytes long.
 Data: <P ZZ&#246;           > 50 04 5A 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001F97ABACF80, 16 bytes long.
 Data: <0 ZZ&#246;           > 30 04 5A 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001F97ABACE40, 16 bytes long.
 Data: <&#224; ZZ&#246;           > E0 02 5A 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001F97ABADD90, 16 bytes long.
 Data: <  ZZ&#246;           > 10 04 5A 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001F97ABAD160, 16 bytes long.
 Data: <p ZZ&#246;           > 70 04 5A 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001F97ABADCF0, 16 bytes long.
 Data: < &#192;XZ&#246;           > 18 C0 58 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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