Task 38617829

Name hif2a_2_A28_A15_r0_3-QUICO_ATM_OpenFF_NAGL_hif2a_2-1-6-RND6066_1
Workunit 31569295
Created 18 Apr 2026, 7:37:31 UTC
Sent 18 Apr 2026, 7:37:35 UTC
Report deadline 23 Apr 2026, 7:37:35 UTC
Received 18 Apr 2026, 15:03:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 495923
Run time 1 hours 55 min 21 sec
CPU time 1 hours 55 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,798.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 500.53 MB
Peak swap size 9.58 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:10:40 (10460): wrapper (7.9.26016): starting
08:10:40 (10460): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A15_0.pdb
QB_A28_A15_0.xml
QB_A28_A15.inpcrd
QB_A28_A15_input.yaml
QB_A28_A15.pdb
QB_A28_A15.prmtop
QB_A28_A15_sys.xml
run.bat
run.sh
08:10:42 (10460): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:10:42 (10460): 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
10:03:29 (10460): C:/Windows/system32/cmd.exe exited; CPU time 6921.937500
10:03:29 (10460): 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: 156395305 bytes.
Dumping objects ->
{3835266} normal block at 0x000002B5B55301F0, 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 0x000002B5B55309D0, 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 0x000002B5B5530180, 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 0x000002B5B552FEE0, 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 0x000002B5B552FC40, 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 0x000002B5B555DD90, 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 0x000002B5B55BF510, 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) : {3835177} normal block at 0x000002B5B37CD8B0, 8 bytes long.
 Data: <  z&#179;&#181;   > 00 00 7A B3 B5 02 00 00 
{3834562} normal block at 0x000002B5B55BF300, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000002B5B37CE260, 8 bytes long.
 Data: <&#240;&#218;{&#179;&#181;   > F0 DA 7B B3 B5 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002B5B37C13F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002B5B37C2A90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000002B5B37D5ED0, 16 bytes long.
 Data: < o}&#179;&#181;           > 88 6F 7D B3 B5 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002B5B37D6470, 16 bytes long.
 Data: <`o}&#179;&#181;           > 60 6F 7D B3 B5 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002B5B37D0670, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000002B5B37D6420, 16 bytes long.
 Data: <8o}&#179;&#181;           > 38 6F 7D B3 B5 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002B5B37D63D0, 16 bytes long.
 Data: < o}&#179;&#181;           > 10 6F 7D B3 B5 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002B5B37D6970, 16 bytes long.
 Data: <&#232;n}&#179;&#181;           > E8 6E 7D B3 B5 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002B5B37D64C0, 16 bytes long.
 Data: <&#192;n}&#179;&#181;           > C0 6E 7D B3 B5 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002B5B37D41A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000002B5B37D6380, 16 bytes long.
 Data: <8 |&#179;&#181;           > 38 0B 7C B3 B5 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002B5B37CFEF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000002B5B37D66F0, 16 bytes long.
 Data: <  |&#179;&#181;           > 10 0B 7C B3 B5 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002B5B37D6010, 16 bytes long.
 Data: <&#232; |&#179;&#181;           > E8 0A 7C B3 B5 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002B5B37D69C0, 16 bytes long.
 Data: <&#192; |&#179;&#181;           > C0 0A 7C B3 B5 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002B5B37D6330, 16 bytes long.
 Data: <  |&#179;&#181;           > 98 0A 7C B3 B5 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B5B37D62E0, 16 bytes long.
 Data: <p |&#179;&#181;           > 70 0A 7C B3 B5 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002B5B37D5D40, 16 bytes long.
 Data: <H |&#179;&#181;           > 48 0A 7C B3 B5 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002B5B37CFB30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000002B5B37D6650, 16 bytes long.
 Data: <  |&#179;&#181;           > 20 0A 7C B3 B5 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002B5B37C0A20, 320 bytes long.
 Data: <Pf}&#179;&#181;   0&#251;|&#179;&#181;   > 50 66 7D B3 B5 02 00 00 30 FB 7C B3 B5 02 00 00 
{277} normal block at 0x000002B5B37D6830, 16 bytes long.
 Data: <&#160;n}&#179;&#181;           > A0 6E 7D B3 B5 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002B5B37D6880, 16 bytes long.
 Data: <xn}&#179;&#181;           > 78 6E 7D B3 B5 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002B5B37CFAD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000002B5B37D6240, 16 bytes long.
 Data: <Pn}&#179;&#181;           > 50 6E 7D B3 B5 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002B5B37D0370, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000002B5B37D61A0, 16 bytes long.
 Data: < m}&#179;&#181;           > 98 6D 7D B3 B5 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002B5B37D6060, 16 bytes long.
 Data: <pm}&#179;&#181;           > 70 6D 7D B3 B5 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002B5B37D6BA0, 16 bytes long.
 Data: <Hm}&#179;&#181;           > 48 6D 7D B3 B5 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002B5B37D6BF0, 16 bytes long.
 Data: < m}&#179;&#181;           > 20 6D 7D B3 B5 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002B5B37D6B50, 16 bytes long.
 Data: <&#248;l}&#179;&#181;           > F8 6C 7D B3 B5 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002B5B37D6790, 16 bytes long.
 Data: <&#208;l}&#179;&#181;           > D0 6C 7D B3 B5 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002B5B37D5CA0, 16 bytes long.
 Data: < E}&#179;&#181;           > 20 45 7D B3 B5 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002B5B37D4520, 40 bytes long.
 Data: <&#160;\}&#179;&#181;    &#221;U&#181;&#181;   > A0 5C 7D B3 B5 02 00 00 90 DD 55 B5 B5 02 00 00 
{263} normal block at 0x000002B5B37D6100, 16 bytes long.
 Data: <&#176;l}&#179;&#181;           > B0 6C 7D B3 B5 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002B5B37D61F0, 16 bytes long.
 Data: < l}&#179;&#181;           > 88 6C 7D B3 B5 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002B5B37D0250, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000002B5B37D6150, 16 bytes long.
 Data: <`l}&#179;&#181;           > 60 6C 7D B3 B5 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002B5B37D6C60, 992 bytes long.
 Data: <Pa}&#179;&#181;   P }&#179;&#181;   > 50 61 7D B3 B5 02 00 00 50 02 7D B3 B5 02 00 00 
{95} normal block at 0x000002B5B37D0130, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002B5B37CE2B0, 16 bytes long.
 Data: < E}&#179;&#181;           > 90 45 7D B3 B5 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002B5B37D4590, 40 bytes long.
 Data: <&#176;&#226;|&#179;&#181;   0 }&#179;&#181;   > B0 E2 7C B3 B5 02 00 00 30 01 7D B3 B5 02 00 00 
{72} normal block at 0x000002B5B37CD7C0, 16 bytes long.
 Data: < &#234;%&#142;&#246;           > 80 EA 25 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002B5B37CE210, 16 bytes long.
 Data: <@&#233;%&#142;&#246;           > 40 E9 25 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002B5B37CE440, 16 bytes long.
 Data: <&#248;W"&#142;&#246;           > F8 57 22 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002B5B37CE1C0, 16 bytes long.
 Data: <&#216;W"&#142;&#246;           > D8 57 22 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002B5B37CD680, 16 bytes long.
 Data: <P "&#142;&#246;           > 50 04 22 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002B5B37CDB80, 16 bytes long.
 Data: <0 "&#142;&#246;           > 30 04 22 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002B5B37CD540, 16 bytes long.
 Data: <&#224; "&#142;&#246;           > E0 02 22 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002B5B37CDDB0, 16 bytes long.
 Data: <  "&#142;&#246;           > 10 04 22 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002B5B37CD5E0, 16 bytes long.
 Data: <p "&#142;&#246;           > 70 04 22 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002B5B37CD810, 16 bytes long.
 Data: < &#192; &#142;&#246;           > 18 C0 20 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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