Task 38619898

Name hif2a_2_A39_A31_r0_3-QUICO_ATM_OpenFF_NAGL_hif2a_2-5-6-RND3595_1
Workunit 31571137
Created 19 Apr 2026, 3:00:08 UTC
Sent 19 Apr 2026, 3:00:25 UTC
Report deadline 24 Apr 2026, 3:00:25 UTC
Received 19 Apr 2026, 11:55:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649650
Run time 1 hours 53 min 41 sec
CPU time 1 hours 53 min 41 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,154.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 456.91 MB
Peak swap size 12.56 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:59:08 (2972): wrapper (7.9.26016): starting
04:59:08 (2972): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A31_0.pdb
QB_A39_A31_0.xml
QB_A39_A31.inpcrd
QB_A39_A31_input.yaml
QB_A39_A31.pdb
QB_A39_A31.prmtop
QB_A39_A31_sys.xml
run.bat
run.sh
04:59:09 (2972): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:59:09 (2972): 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
06:50:44 (2972): C:/Windows/system32/cmd.exe exited; CPU time 6821.078125
06:50:44 (2972): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 80441871 bytes.
Dumping objects ->
{3835554} normal block at 0x000001338B603C00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835543} normal block at 0x000001338B603B20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835532} normal block at 0x000001338B6036C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835521} normal block at 0x000001338B603DC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835510} normal block at 0x000001338B603A40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835479} normal block at 0x000001338D515A50, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835468} normal block at 0x000001338B6DEEC0, 235 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) : {3835465} normal block at 0x000001338B5FD550, 8 bytes long.
 Data: <  &#192;&#139;3   > 00 00 C0 8B 33 01 00 00 
{3834689} normal block at 0x000001338B5EDE40, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833941} normal block at 0x000001338B5FCB00, 8 bytes long.
 Data: <&#160;&#211;^&#139;3   > A0 D3 5E 8B 33 01 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x000001338B5F08D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001338B5F2330, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{286} normal block at 0x000001338B604AA0, 16 bytes long.
 Data: <&#168;Z`&#139;3           > A8 5A 60 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001338B6043C0, 16 bytes long.
 Data: < Z`&#139;3           > 80 5A 60 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001338B6000E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{283} normal block at 0x000001338B604870, 16 bytes long.
 Data: <XZ`&#139;3           > 58 5A 60 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001338B604500, 16 bytes long.
 Data: <0Z`&#139;3           > 30 5A 60 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001338B604C80, 16 bytes long.
 Data: < Z`&#139;3           > 08 5A 60 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001338B604FA0, 16 bytes long.
 Data: <&#224;Y`&#139;3           > E0 59 60 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001338B5EEA70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{278} normal block at 0x000001338B604640, 16 bytes long.
 Data: <&#184;&#250;^&#139;3           > B8 FA 5E 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001338B600080, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x000001338B604910, 16 bytes long.
 Data: < &#250;^&#139;3           > 90 FA 5E 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001338B604A00, 16 bytes long.
 Data: <h&#250;^&#139;3           > 68 FA 5E 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001338B6044B0, 16 bytes long.
 Data: <@&#250;^&#139;3           > 40 FA 5E 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001338B604AF0, 16 bytes long.
 Data: < &#250;^&#139;3           > 18 FA 5E 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001338B604960, 16 bytes long.
 Data: <&#240;&#249;^&#139;3           > F0 F9 5E 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001338B6047D0, 16 bytes long.
 Data: <&#200;&#249;^&#139;3           > C8 F9 5E 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001338B600C80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{268} normal block at 0x000001338B604410, 16 bytes long.
 Data: <&#160;&#249;^&#139;3           > A0 F9 5E 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001338B5EF9A0, 320 bytes long.
 Data: < D`&#139;3     `&#139;3   > 10 44 60 8B 33 01 00 00 80 0C 60 8B 33 01 00 00 
{266} normal block at 0x000001338B604820, 16 bytes long.
 Data: <&#192;Y`&#139;3           > C0 59 60 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001338B6052C0, 16 bytes long.
 Data: < Y`&#139;3           > 98 59 60 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001338B600E00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x000001338B604460, 16 bytes long.
 Data: <pY`&#139;3           > 70 59 60 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001338B600620, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x000001338B605270, 16 bytes long.
 Data: <&#184;X`&#139;3           > B8 58 60 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001338B6048C0, 16 bytes long.
 Data: < X`&#139;3           > 90 58 60 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001338B604F50, 16 bytes long.
 Data: <hX`&#139;3           > 68 58 60 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001338B604550, 16 bytes long.
 Data: <@X`&#139;3           > 40 58 60 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001338B604EB0, 16 bytes long.
 Data: < X`&#139;3           > 18 58 60 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001338B604E60, 16 bytes long.
 Data: <&#240;W`&#139;3           > F0 57 60 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001338B605180, 16 bytes long.
 Data: <&#224;&#234;^&#139;3           > E0 EA 5E 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001338B5EEAE0, 40 bytes long.
 Data: < Q`&#139;3   PZQ 3   > 80 51 60 8B 33 01 00 00 50 5A 51 8D 33 01 00 00 
{252} normal block at 0x000001338B604D70, 16 bytes long.
 Data: <&#208;W`&#139;3           > D0 57 60 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001338B604690, 16 bytes long.
 Data: <&#168;W`&#139;3           > A8 57 60 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001338B600740, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{249} normal block at 0x000001338B604F00, 16 bytes long.
 Data: < W`&#139;3           > 80 57 60 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x000001338B605780, 992 bytes long.
 Data: < O`&#139;3   @ `&#139;3   > 00 4F 60 8B 33 01 00 00 40 07 60 8B 33 01 00 00 
{84} normal block at 0x000001338B600980, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x000001338B5FCEC0, 16 bytes long.
 Data: <&#160;&#194;^&#139;3           > A0 C2 5E 8B 33 01 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001338B5EC2A0, 40 bytes long.
 Data: <&#192;&#206;_&#139;3    	`&#139;3   > C0 CE 5F 8B 33 01 00 00 80 09 60 8B 33 01 00 00 
{61} normal block at 0x000001338B5FD190, 16 bytes long.
 Data: < &#234;&#165;{&#247;           > 80 EA A5 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001338B5FCD80, 16 bytes long.
 Data: <@&#233;&#165;{&#247;           > 40 E9 A5 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001338B5FD460, 16 bytes long.
 Data: <&#248;W&#162;{&#247;           > F8 57 A2 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001338B5FD000, 16 bytes long.
 Data: <&#216;W&#162;{&#247;           > D8 57 A2 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001338B5FCC90, 16 bytes long.
 Data: <P &#162;{&#247;           > 50 04 A2 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001338B5FD9B0, 16 bytes long.
 Data: <0 &#162;{&#247;           > 30 04 A2 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001338B5FDA50, 16 bytes long.
 Data: <&#224; &#162;{&#247;           > E0 02 A2 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001338B5FCFB0, 16 bytes long.
 Data: <  &#162;{&#247;           > 10 04 A2 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001338B5FD7D0, 16 bytes long.
 Data: <p &#162;{&#247;           > 70 04 A2 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000001338B5FD500, 16 bytes long.
 Data: < &#192;&#160;{&#247;           > 18 C0 A0 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra