Task 38609171

Name p38_A26_A08_r0_5-QUICO_ATM_OpenFF_p38-1-6-RND1148_0
Workunit 31562297
Created 14 Apr 2026, 21:28:34 UTC
Sent 14 Apr 2026, 21:28:47 UTC
Report deadline 19 Apr 2026, 21:28:47 UTC
Received 15 Apr 2026, 12:41:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649791
Run time 7 hours 28 min 47 sec
CPU time 7 hours 28 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,949.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 748.29 MB
Peak swap size 25.09 GB
Peak disk usage 3.53 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:27:15 (9376): wrapper (7.9.26016): starting
07:27:15 (9376): 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
07:27:17 (9376): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:27:17 (9376): 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\27\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\27\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
14:40:32 (9376): C:/Windows/system32/cmd.exe exited; CPU time 26927.062500
14:40:32 (9376): 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: 492641995 bytes.
Dumping objects ->
{3835225} normal block at 0x000002BF696A68F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x000002BF696A6880, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x000002BF696A6F80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835192} normal block at 0x000002BF696A6490, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x000002BF6780E490, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835150} normal block at 0x000002BF69649230, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835139} normal block at 0x000002BF695D0800, 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) : {3835136} normal block at 0x000002BF67804930, 8 bytes long.
 Data: <  }g&#191;   > 00 00 7D 67 BF 02 00 00 
{3834534} normal block at 0x000002BF695D1290, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000002BF67805010, 8 bytes long.
 Data: < &#232;&#142;g&#191;   > 00 E8 8E 67 BF 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000002BF6780E700, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002BF67809830, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000002BF6780FB50, 16 bytes long.
 Data: <&#232;  g&#191;           > E8 0E 81 67 BF 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002BF6780FB00, 16 bytes long.
 Data: <&#192;  g&#191;           > C0 0E 81 67 BF 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002BF6780A450, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000002BF6780F790, 16 bytes long.
 Data: <   g&#191;           > 98 0E 81 67 BF 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002BF6780F6A0, 16 bytes long.
 Data: <p  g&#191;           > 70 0E 81 67 BF 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002BF67810230, 16 bytes long.
 Data: <H  g&#191;           > 48 0E 81 67 BF 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002BF6780F740, 16 bytes long.
 Data: <   g&#191;           > 20 0E 81 67 BF 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002BF6780DE70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000002BF6780F650, 16 bytes long.
 Data: <&#200;&#151; g&#191;           > C8 97 80 67 BF 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002BF6780A5D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000002BF678101E0, 16 bytes long.
 Data: <&#160;&#151; g&#191;           > A0 97 80 67 BF 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002BF67810550, 16 bytes long.
 Data: <x&#151; g&#191;           > 78 97 80 67 BF 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002BF6780F920, 16 bytes long.
 Data: <P&#151; g&#191;           > 50 97 80 67 BF 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002BF6780FF10, 16 bytes long.
 Data: <(&#151; g&#191;           > 28 97 80 67 BF 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002BF67810280, 16 bytes long.
 Data: < &#151; g&#191;           > 00 97 80 67 BF 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002BF6780FD30, 16 bytes long.
 Data: <&#216;&#150; g&#191;           > D8 96 80 67 BF 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002BF6780A270, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000002BF67810500, 16 bytes long.
 Data: <&#176;&#150; g&#191;           > B0 96 80 67 BF 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002BF678096B0, 320 bytes long.
 Data: <   g&#191;   p&#162; g&#191;   > 00 05 81 67 BF 02 00 00 70 A2 80 67 BF 02 00 00 
{270} normal block at 0x000002BF678100F0, 16 bytes long.
 Data: <   g&#191;           > 00 0E 81 67 BF 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002BF6780FA10, 16 bytes long.
 Data: <&#216;  g&#191;           > D8 0D 81 67 BF 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002BF67809C10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000002BF6780FD80, 16 bytes long.
 Data: <&#176;  g&#191;           > B0 0D 81 67 BF 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002BF6780A030, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000002BF67810320, 16 bytes long.
 Data: <&#248;  g&#191;           > F8 0C 81 67 BF 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002BF6780F8D0, 16 bytes long.
 Data: <&#208;  g&#191;           > D0 0C 81 67 BF 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002BF67810000, 16 bytes long.
 Data: <&#168;  g&#191;           > A8 0C 81 67 BF 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002BF67810460, 16 bytes long.
 Data: <   g&#191;           > 80 0C 81 67 BF 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002BF678100A0, 16 bytes long.
 Data: <X  g&#191;           > 58 0C 81 67 BF 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002BF67810140, 16 bytes long.
 Data: <0  g&#191;           > 30 0C 81 67 BF 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002BF678103C0, 16 bytes long.
 Data: < &#228; g&#191;           > 20 E4 80 67 BF 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002BF6780E420, 40 bytes long.
 Data: <&#192;  g&#191;   0&#146;di&#191;   > C0 03 81 67 BF 02 00 00 30 92 64 69 BF 02 00 00 
{256} normal block at 0x000002BF6780F6F0, 16 bytes long.
 Data: <   g&#191;           > 10 0C 81 67 BF 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002BF678102D0, 16 bytes long.
 Data: <&#232;  g&#191;           > E8 0B 81 67 BF 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002BF6780A1B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000002BF6780F9C0, 16 bytes long.
 Data: <&#192;  g&#191;           > C0 0B 81 67 BF 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002BF67810BC0, 992 bytes long.
 Data: <&#192;&#249; g&#191;   &#176;&#161; g&#191;   > C0 F9 80 67 BF 02 00 00 B0 A1 80 67 BF 02 00 00 
{88} normal block at 0x000002BF6780A6F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000002BF678051A0, 16 bytes long.
 Data: <&#240;&#225; g&#191;           > F0 E1 80 67 BF 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000002BF6780E1F0, 40 bytes long.
 Data: <&#160;Q g&#191;   &#240;&#166; g&#191;   > A0 51 80 67 BF 02 00 00 F0 A6 80 67 BF 02 00 00 
{65} normal block at 0x000002BF678056F0, 16 bytes long.
 Data: < &#234;> &#246;           > 80 EA 3E 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002BF678049D0, 16 bytes long.
 Data: <@&#233;> &#246;           > 40 E9 3E 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002BF67805240, 16 bytes long.
 Data: <&#248;W; &#246;           > F8 57 3B 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002BF67805150, 16 bytes long.
 Data: <&#216;W; &#246;           > D8 57 3B 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002BF67804A70, 16 bytes long.
 Data: <P ; &#246;           > 50 04 3B 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002BF67805650, 16 bytes long.
 Data: <0 ; &#246;           > 30 04 3B 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002BF67805470, 16 bytes long.
 Data: <&#224; ; &#246;           > E0 02 3B 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002BF67804DE0, 16 bytes long.
 Data: <  ; &#246;           > 10 04 3B 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002BF67804C00, 16 bytes long.
 Data: <p ; &#246;           > 70 04 3B 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002BF67804CA0, 16 bytes long.
 Data: < &#192;9 &#246;           > 18 C0 39 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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