Task 38636670

Name	BACE_A05_A06_r0_1-QUICO_ATM_OpenFF23_NAGL_BACE-1-6-RND1963_1
Workunit	31584543
Created	29 Apr 2026, 8:58:12 UTC
Sent	29 Apr 2026, 8:58:15 UTC
Report deadline	4 May 2026, 8:58:15 UTC
Received	30 Apr 2026, 4:00:11 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	651946
Run time	4 hours 46 min 36 sec
CPU time	4 hours 26 min 37 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	29,676.52 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	699.88 MB
Peak swap size	12.98 GB
Peak disk usage	3.03 GB
Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
01:09:54 (29892): wrapper (7.9.26016): starting
01:09:54 (29892): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A06_0.pdb
QB_A05_A06_0.xml
QB_A05_A06.inpcrd
QB_A05_A06_input.yaml
QB_A05_A06.pdb
QB_A05_A06.prmtop
QB_A05_A06_sys.xml
run.bat
run.sh
01:09:55 (29892): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:09:55 (29892): 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:\Boinc\005\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:\Boinc\005\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
05:59:22 (29892): C:/Windows/system32/cmd.exe exited; CPU time 15997.093750
05:59:22 (29892): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 560400951 bytes.
Dumping objects ->
{3835542} normal block at 0x00000227340F4CB0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835531} normal block at 0x0000022735E06270, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835520} normal block at 0x0000022735E05730, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835509} normal block at 0x0000022735E05670, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835498} normal block at 0x0000022735E055B0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835467} normal block at 0x00000227340F4AF0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835456} normal block at 0x000002273414BEA0, 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) : {3835453} normal block at 0x00000227340EDD40, 8 bytes long.
 Data: <  g4'   > 00 00 67 34 27 02 00 00 
{3834677} normal block at 0x000002273414B0D0, 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 0x00000227340ED1B0, 8 bytes long.
 Data: < &#214; 4'   > 20 D6 0D 34 27 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000227340E12D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000227340E1CB0, 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 0x00000227340F6170, 16 bytes long.
 Data: <&#248;e 4'           > F8 65 0F 34 27 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000227340F5A90, 16 bytes long.
 Data: <&#208;e 4'           > D0 65 0F 34 27 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000227340F0D00, 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 0x00000227340F6260, 16 bytes long.
 Data: <&#168;e 4'           > A8 65 0F 34 27 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000227340F5B30, 16 bytes long.
 Data: < e 4'           > 80 65 0F 34 27 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000227340F5F40, 16 bytes long.
 Data: <Xe 4'           > 58 65 0F 34 27 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000227340F5C20, 16 bytes long.
 Data: <0e 4'           > 30 65 0F 34 27 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000227340F4700, 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 0x00000227340F5A40, 16 bytes long.
 Data: <X  4'           > 58 06 0E 34 27 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000227340F07C0, 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 0x00000227340F59F0, 16 bytes long.
 Data: <0  4'           > 30 06 0E 34 27 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000227340F59A0, 16 bytes long.
 Data: <   4'           > 08 06 0E 34 27 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000227340F5D60, 16 bytes long.
 Data: <&#224;  4'           > E0 05 0E 34 27 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000227340F55E0, 16 bytes long.
 Data: <&#184;  4'           > B8 05 0E 34 27 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000227340F5400, 16 bytes long.
 Data: <   4'           > 90 05 0E 34 27 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000227340F5950, 16 bytes long.
 Data: <h  4'           > 68 05 0E 34 27 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000227340F1600, 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 0x00000227340F5900, 16 bytes long.
 Data: <@  4'           > 40 05 0E 34 27 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000227340E0540, 320 bytes long.
 Data: < Y 4'      4'   > 00 59 0F 34 27 02 00 00 00 16 0F 34 27 02 00 00 
{270} normal block at 0x00000227340F5EA0, 16 bytes long.
 Data: < e 4'           > 10 65 0F 34 27 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000227340F58B0, 16 bytes long.
 Data: <&#232;d 4'           > E8 64 0F 34 27 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000227340F11E0, 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 0x00000227340F53B0, 16 bytes long.
 Data: <&#192;d 4'           > C0 64 0F 34 27 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000227340F0880, 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 0x00000227340F5360, 16 bytes long.
 Data: < d 4'           > 08 64 0F 34 27 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000227340F5EF0, 16 bytes long.
 Data: <&#224;c 4'           > E0 63 0F 34 27 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000227340F5860, 16 bytes long.
 Data: <&#184;c 4'           > B8 63 0F 34 27 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000227340F57C0, 16 bytes long.
 Data: < c 4'           > 90 63 0F 34 27 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000227340F5770, 16 bytes long.
 Data: <hc 4'           > 68 63 0F 34 27 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000227340F56D0, 16 bytes long.
 Data: <@c 4'           > 40 63 0F 34 27 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000227340F5720, 16 bytes long.
 Data: <0I 4'           > 30 49 0F 34 27 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000227340F4930, 40 bytes long.
 Data: < W 4'   &#240;J 4'   > 20 57 0F 34 27 02 00 00 F0 4A 0F 34 27 02 00 00 
{256} normal block at 0x00000227340F6210, 16 bytes long.
 Data: < c 4'           > 20 63 0F 34 27 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000227340F54F0, 16 bytes long.
 Data: <&#248;b 4'           > F8 62 0F 34 27 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000227340F15A0, 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 0x00000227340F60D0, 16 bytes long.
 Data: <&#208;b 4'           > D0 62 0F 34 27 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000227340F62D0, 992 bytes long.
 Data: <&#208;` 4'   &#160;  4'   > D0 60 0F 34 27 02 00 00 A0 15 0F 34 27 02 00 00 
{88} normal block at 0x00000227340F1300, 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 0x00000227340EDC50, 16 bytes long.
 Data: < &#197; 4'           > 20 C5 0D 34 27 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x00000227340DC520, 40 bytes long.
 Data: <P&#220; 4'      4'   > 50 DC 0E 34 27 02 00 00 00 13 0F 34 27 02 00 00 
{65} normal block at 0x00000227340EDB60, 16 bytes long.
 Data: < &#234;&#215;)&#246;           > 80 EA D7 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000227340EDA20, 16 bytes long.
 Data: <@&#233;&#215;)&#246;           > 40 E9 D7 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000227340ECF80, 16 bytes long.
 Data: <&#248;W&#212;)&#246;           > F8 57 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000227340EDE80, 16 bytes long.
 Data: <&#216;W&#212;)&#246;           > D8 57 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000227340EDBB0, 16 bytes long.
 Data: <P &#212;)&#246;           > 50 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000227340EDED0, 16 bytes long.
 Data: <0 &#212;)&#246;           > 30 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000227340ED570, 16 bytes long.
 Data: <&#224; &#212;)&#246;           > E0 02 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000227340ED430, 16 bytes long.
 Data: <  &#212;)&#246;           > 10 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000227340ED020, 16 bytes long.
 Data: <p &#212;)&#246;           > 70 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000227340ED390, 16 bytes long.
 Data: < &#192;&#210;)&#246;           > 18 C0 D2 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>