Task 38636538

Name BACE_A19_A30_r0_2-QUICO_ATM_OpenFF23_NAGL_BACE-1-6-RND6672_0
Workunit 31584769
Created 29 Apr 2026, 6:59:56 UTC
Sent 29 Apr 2026, 7:00:01 UTC
Report deadline 4 May 2026, 7:00:01 UTC
Received 29 Apr 2026, 12:50:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 616757
Run time 5 hours 50 min 44 sec
CPU time 5 hours 56 min 33 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,215.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 648.23 MB
Peak swap size 12.77 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:01:12 (3752): wrapper (7.9.26016): starting
09:01:12 (3752): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A30_0.pdb
QB_A19_A30_0.xml
QB_A19_A30.inpcrd
QB_A19_A30_input.yaml
QB_A19_A30.pdb
QB_A19_A30.prmtop
QB_A19_A30_sys.xml
run.bat
run.sh
09:01:14 (3752): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:01:14 (3752): 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\30\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\30\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
14:50:27 (3752): C:/Windows/system32/cmd.exe exited; CPU time 21393.468750
14:50:27 (3752): 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: 282960783 bytes.
Dumping objects ->
{3835264} normal block at 0x000001A28D89E230, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x000001A28D89E310, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835242} normal block at 0x000001A28BBF0950, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835231} normal block at 0x000001A28BBF0640, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x000001A28BBF0870, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835189} normal block at 0x000001A28D8E6010, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835178} normal block at 0x000001A28D8FD9F0, 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) : {3835175} normal block at 0x000001A28BBE7CA0, 8 bytes long.
 Data: <  &#188;&#139;&#162;   > 00 00 BC 8B A2 01 00 00 
{3834551} normal block at 0x000001A28D8FD7E0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x000001A28BBE7AC0, 8 bytes long.
 Data: <  &#148; &#162;   > 10 1D 94 8D A2 01 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x000001A28BBF2260, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A28BBECFD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x000001A28BBF3ED0, 16 bytes long.
 Data: <XC&#191;&#139;&#162;           > 58 43 BF 8B A2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A28BBF3CA0, 16 bytes long.
 Data: <0C&#191;&#139;&#162;           > 30 43 BF 8B A2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A28BBEDDD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x000001A28BBF3DE0, 16 bytes long.
 Data: < C&#191;&#139;&#162;           > 08 43 BF 8B A2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A28BBF36B0, 16 bytes long.
 Data: <&#224;B&#191;&#139;&#162;           > E0 42 BF 8B A2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A28BBF3D90, 16 bytes long.
 Data: <&#184;B&#191;&#139;&#162;           > B8 42 BF 8B A2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A28BBF3610, 16 bytes long.
 Data: < B&#191;&#139;&#162;           > 90 42 BF 8B A2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A28BBF0560, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x000001A28BBF3A70, 16 bytes long.
 Data: <&#200;Z&#189;&#139;&#162;           > C8 5A BD 8B A2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A28BBEDBF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x000001A28BBF3C00, 16 bytes long.
 Data: <&#160;Z&#189;&#139;&#162;           > A0 5A BD 8B A2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A28BBF39D0, 16 bytes long.
 Data: <xZ&#189;&#139;&#162;           > 78 5A BD 8B A2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A28BBF33E0, 16 bytes long.
 Data: <PZ&#189;&#139;&#162;           > 50 5A BD 8B A2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A28BBF3110, 16 bytes long.
 Data: <(Z&#189;&#139;&#162;           > 28 5A BD 8B A2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A28BBF34D0, 16 bytes long.
 Data: < Z&#189;&#139;&#162;           > 00 5A BD 8B A2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A28BBF3930, 16 bytes long.
 Data: <&#216;Y&#189;&#139;&#162;           > D8 59 BD 8B A2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A28BBEDA10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x000001A28BBF3B10, 16 bytes long.
 Data: <&#176;Y&#189;&#139;&#162;           > B0 59 BD 8B A2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A28BBD59B0, 320 bytes long.
 Data: < ;&#191;&#139;&#162;    &#218;&#190;&#139;&#162;   > 10 3B BF 8B A2 01 00 00 10 DA BE 8B A2 01 00 00 
{267} normal block at 0x000001A28BBF3840, 16 bytes long.
 Data: <pB&#191;&#139;&#162;           > 70 42 BF 8B A2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A28BBF3390, 16 bytes long.
 Data: <HB&#191;&#139;&#162;           > 48 42 BF 8B A2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A28BBED590, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x000001A28BBF3BB0, 16 bytes long.
 Data: < B&#191;&#139;&#162;           > 20 42 BF 8B A2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A28BBED530, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x000001A28BBF3070, 16 bytes long.
 Data: <hA&#191;&#139;&#162;           > 68 41 BF 8B A2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A28BBF3660, 16 bytes long.
 Data: <@A&#191;&#139;&#162;           > 40 41 BF 8B A2 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A28BBF3980, 16 bytes long.
 Data: < A&#191;&#139;&#162;           > 18 41 BF 8B A2 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A28BBF3520, 16 bytes long.
 Data: <&#240;@&#191;&#139;&#162;           > F0 40 BF 8B A2 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A28BBF3250, 16 bytes long.
 Data: <&#200;@&#191;&#139;&#162;           > C8 40 BF 8B A2 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001A28BBF3E30, 16 bytes long.
 Data: <&#160;@&#191;&#139;&#162;           > A0 40 BF 8B A2 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001A28BBF3F20, 16 bytes long.
 Data: <0 &#191;&#139;&#162;           > 30 0A BF 8B A2 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001A28BBF0A30, 40 bytes long.
 Data: < ?&#191;&#139;&#162;    `&#142; &#162;   > 20 3F BF 8B A2 01 00 00 10 60 8E 8D A2 01 00 00 
{253} normal block at 0x000001A28BBF37F0, 16 bytes long.
 Data: < @&#191;&#139;&#162;           > 80 40 BF 8B A2 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001A28BBF3C50, 16 bytes long.
 Data: <X@&#191;&#139;&#162;           > 58 40 BF 8B A2 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001A28BBED290, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x000001A28BBF38E0, 16 bytes long.
 Data: <0@&#191;&#139;&#162;           > 30 40 BF 8B A2 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000001A28BBF4030, 992 bytes long.
 Data: <&#224;8&#191;&#139;&#162;    &#210;&#190;&#139;&#162;   > E0 38 BF 8B A2 01 00 00 90 D2 BE 8B A2 01 00 00 
{85} normal block at 0x000001A28BBED110, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x000001A28BBE7A70, 16 bytes long.
 Data: <&#160; &#191;&#139;&#162;           > A0 0A BF 8B A2 01 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001A28BBF0AA0, 40 bytes long.
 Data: <pz&#190;&#139;&#162;    &#209;&#190;&#139;&#162;   > 70 7A BE 8B A2 01 00 00 10 D1 BE 8B A2 01 00 00 
{62} normal block at 0x000001A28BBE72A0, 16 bytes long.
 Data: < &#234;&#231;&#209;&#246;           > 80 EA E7 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A28BBE7E80, 16 bytes long.
 Data: <@&#233;&#231;&#209;&#246;           > 40 E9 E7 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A28BBE7D90, 16 bytes long.
 Data: <&#248;W&#228;&#209;&#246;           > F8 57 E4 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001A28BBE72F0, 16 bytes long.
 Data: <&#216;W&#228;&#209;&#246;           > D8 57 E4 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001A28BBE7BB0, 16 bytes long.
 Data: <P &#228;&#209;&#246;           > 50 04 E4 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001A28BBE7D40, 16 bytes long.
 Data: <0 &#228;&#209;&#246;           > 30 04 E4 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001A28BBE7890, 16 bytes long.
 Data: <&#224; &#228;&#209;&#246;           > E0 02 E4 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001A28BBE7C00, 16 bytes long.
 Data: <  &#228;&#209;&#246;           > 10 04 E4 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001A28BBE8060, 16 bytes long.
 Data: <p &#228;&#209;&#246;           > 70 04 E4 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001A28BBE7340, 16 bytes long.
 Data: < &#192;&#226;&#209;&#246;           > 18 C0 E2 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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