Task 38641734

Name BACE_A16_A15_r0_5-QUICO_ATM_OpenFF23_NAGL_BACE-3-6-RND2198_0
Workunit 31588849
Created 3 May 2026, 5:03:58 UTC
Sent 3 May 2026, 5:03:59 UTC
Report deadline 8 May 2026, 5:03:59 UTC
Received 3 May 2026, 8:40:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651829
Run time 3 hours 36 min 31 sec
CPU time 3 hours 39 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,864.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 647.71 MB
Peak swap size 6.86 GB
Peak disk usage 3.04 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:04:58 (21916): wrapper (7.9.26016): starting
22:04:58 (21916): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A15_0.pdb
QB_A16_A15_0.xml
QB_A16_A15.inpcrd
QB_A16_A15_input.yaml
QB_A16_A15.pdb
QB_A16_A15.prmtop
QB_A16_A15_sys.xml
run.bat
run.sh
22:04:59 (21916): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:04:59 (21916): 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
01:39:04 (21916): C:/Windows/system32/cmd.exe exited; CPU time 13166.656250
01:39:04 (21916): 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: 186840737 bytes.
Dumping objects ->
{3835194} normal block at 0x000001AFB5647F10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835183} normal block at 0x000001AFB5647CE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835172} normal block at 0x000001AFB5647C70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835161} normal block at 0x000001AFB56487D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835150} normal block at 0x000001AFB5648530, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835119} normal block at 0x000001AFB55E8780, 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) : {3835106} normal block at 0x000001AFB398DB20, 8 bytes long.
 Data: <  &#145;&#179;&#175;   > 00 00 91 B3 AF 01 00 00 
{3833961} normal block at 0x000001AFB398DAD0, 8 bytes long.
 Data: < &#218;&#151;&#179;&#175;   > 10 DA 97 B3 AF 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001AFB3981440, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001AFB3981C20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001AFB39961A0, 16 bytes long.
 Data: <&#168;m &#179;&#175;           > A8 6D 99 B3 AF 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001AFB39963D0, 16 bytes long.
 Data: < m &#179;&#175;           > 80 6D 99 B3 AF 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001AFB3990510, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001AFB3996650, 16 bytes long.
 Data: <Xm &#179;&#175;           > 58 6D 99 B3 AF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001AFB39961F0, 16 bytes long.
 Data: <0m &#179;&#175;           > 30 6D 99 B3 AF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001AFB3995FC0, 16 bytes long.
 Data: < m &#179;&#175;           > 08 6D 99 B3 AF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001AFB3995ED0, 16 bytes long.
 Data: <&#224;l &#179;&#175;           > E0 6C 99 B3 AF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001AFB3994490, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001AFB3995F20, 16 bytes long.
 Data: <h&#245;&#151;&#179;&#175;           > 68 F5 97 B3 AF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001AFB398F7F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001AFB3995C00, 16 bytes long.
 Data: <@&#245;&#151;&#179;&#175;           > 40 F5 97 B3 AF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001AFB3996600, 16 bytes long.
 Data: < &#245;&#151;&#179;&#175;           > 18 F5 97 B3 AF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001AFB3996420, 16 bytes long.
 Data: <&#240;&#244;&#151;&#179;&#175;           > F0 F4 97 B3 AF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001AFB3996060, 16 bytes long.
 Data: <&#200;&#244;&#151;&#179;&#175;           > C8 F4 97 B3 AF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001AFB3995AC0, 16 bytes long.
 Data: <&#160;&#244;&#151;&#179;&#175;           > A0 F4 97 B3 AF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001AFB3995B10, 16 bytes long.
 Data: <x&#244;&#151;&#179;&#175;           > 78 F4 97 B3 AF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001AFB39902D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001AFB3995F70, 16 bytes long.
 Data: <P&#244;&#151;&#179;&#175;           > 50 F4 97 B3 AF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001AFB397F450, 320 bytes long.
 Data: <p_ &#179;&#175;   &#208;  &#179;&#175;   > 70 5F 99 B3 AF 01 00 00 D0 02 99 B3 AF 01 00 00 
{276} normal block at 0x000001AFB3996740, 16 bytes long.
 Data: <&#192;l &#179;&#175;           > C0 6C 99 B3 AF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001AFB3996290, 16 bytes long.
 Data: < l &#179;&#175;           > 98 6C 99 B3 AF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001AFB398FC70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001AFB3995BB0, 16 bytes long.
 Data: <pl &#179;&#175;           > 70 6C 99 B3 AF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001AFB398FBB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001AFB3996240, 16 bytes long.
 Data: <&#184;k &#179;&#175;           > B8 6B 99 B3 AF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001AFB3996A10, 16 bytes long.
 Data: < k &#179;&#175;           > 90 6B 99 B3 AF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001AFB3996150, 16 bytes long.
 Data: <hk &#179;&#175;           > 68 6B 99 B3 AF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001AFB3996100, 16 bytes long.
 Data: <@k &#179;&#175;           > 40 6B 99 B3 AF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001AFB3995E80, 16 bytes long.
 Data: < k &#179;&#175;           > 18 6B 99 B3 AF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AFB39969C0, 16 bytes long.
 Data: <&#240;j &#179;&#175;           > F0 6A 99 B3 AF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AFB39965B0, 16 bytes long.
 Data: <&#176;C &#179;&#175;           > B0 43 99 B3 AF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001AFB39943B0, 40 bytes long.
 Data: <&#176;e &#179;&#175;    &#135;^&#181;&#175;   > B0 65 99 B3 AF 01 00 00 80 87 5E B5 AF 01 00 00 
{262} normal block at 0x000001AFB3995E30, 16 bytes long.
 Data: <&#208;j &#179;&#175;           > D0 6A 99 B3 AF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001AFB3995CA0, 16 bytes long.
 Data: <&#168;j &#179;&#175;           > A8 6A 99 B3 AF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001AFB398FC10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001AFB3995D90, 16 bytes long.
 Data: < j &#179;&#175;           > 80 6A 99 B3 AF 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001AFB3996A80, 992 bytes long.
 Data: < ] &#179;&#175;    &#252; &#179;&#175;   > 90 5D 99 B3 AF 01 00 00 10 FC 98 B3 AF 01 00 00 
{94} normal block at 0x000001AFB398FD30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001AFB398D440, 16 bytes long.
 Data: < E &#179;&#175;           > 00 45 99 B3 AF 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001AFB3994500, 40 bytes long.
 Data: <@&#212; &#179;&#175;   0&#253; &#179;&#175;   > 40 D4 98 B3 AF 01 00 00 30 FD 98 B3 AF 01 00 00 
{71} normal block at 0x000001AFB398DEE0, 16 bytes long.
 Data: < &#234;&#171;s&#247;           > 80 EA AB 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001AFB398D490, 16 bytes long.
 Data: <@&#233;&#171;s&#247;           > 40 E9 AB 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001AFB398D670, 16 bytes long.
 Data: <&#248;W&#168;s&#247;           > F8 57 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001AFB398D620, 16 bytes long.
 Data: <&#216;W&#168;s&#247;           > D8 57 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001AFB398D990, 16 bytes long.
 Data: <P &#168;s&#247;           > 50 04 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001AFB398DA30, 16 bytes long.
 Data: <0 &#168;s&#247;           > 30 04 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001AFB398D4E0, 16 bytes long.
 Data: <&#224; &#168;s&#247;           > E0 02 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001AFB398E110, 16 bytes long.
 Data: <  &#168;s&#247;           > 10 04 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001AFB398DE40, 16 bytes long.
 Data: <p &#168;s&#247;           > 70 04 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001AFB398D5D0, 16 bytes long.
 Data: < &#192;&#166;s&#247;           > 18 C0 A6 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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