Task 38636004

Name BACE_A05_A06_r0_2-QUICO_ATM_OpenFF23_NAGL_BACE-1-6-RND1381_0
Workunit 31584331
Created 28 Apr 2026, 21:41:14 UTC
Sent 28 Apr 2026, 21:41:33 UTC
Report deadline 3 May 2026, 21:41:33 UTC
Received 29 Apr 2026, 21:20:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651977
Run time 4 hours 0 min 29 sec
CPU time 3 hours 37 min 51 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 84,050.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 670.46 MB
Peak swap size 13.08 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
18:36:48 (2612): wrapper (7.9.26016): starting
18:36:48 (2612): 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
18:36:50 (2612): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:36:50 (2612): 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\004\slots\2\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\004\slots\2\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
23:19:58 (2612): C:/Windows/system32/cmd.exe exited; CPU time 13071.312500
23:19:58 (2612): 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: 459006045 bytes.
Dumping objects ->
{3835245} normal block at 0x00000197F0DB6120, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835234} normal block at 0x00000197F2A51950, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835223} normal block at 0x00000197F2A50690, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835212} normal block at 0x00000197F2A51BF0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835201} normal block at 0x00000197F2A51890, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835170} normal block at 0x00000197F0DB6200, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835159} normal block at 0x00000197F0DFE8C0, 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) : {3835156} normal block at 0x00000197F0DAD8B0, 8 bytes long.
 Data: <  &#209;&#240;&#151;   > 00 00 D1 F0 97 01 00 00 
{3834543} normal block at 0x00000197F0DFF350, 140 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 0x00000197F0DAD4A0, 8 bytes long.
 Data: < &#213;&#217;&#240;&#151;   > 00 D5 D9 F0 97 01 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x00000197F0DA1070, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000197F0DA20A0, 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 0x00000197F0DB54A0, 16 bytes long.
 Data: < ^&#219;&#240;&#151;           > 18 5E DB F0 97 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000197F0DB4EB0, 16 bytes long.
 Data: <&#240;]&#219;&#240;&#151;           > F0 5D DB F0 97 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000197F0DB0F90, 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 0x00000197F0DB4A50, 16 bytes long.
 Data: <&#200;]&#219;&#240;&#151;           > C8 5D DB F0 97 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000197F0DB5360, 16 bytes long.
 Data: <&#160;]&#219;&#240;&#151;           > A0 5D DB F0 97 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000197F0DB5310, 16 bytes long.
 Data: <x]&#219;&#240;&#151;           > 78 5D DB F0 97 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000197F0DB54F0, 16 bytes long.
 Data: <P]&#219;&#240;&#151;           > 50 5D DB F0 97 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000197F0DB6660, 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 0x00000197F0DB4F00, 16 bytes long.
 Data: <8 &#218;&#240;&#151;           > 38 05 DA F0 97 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000197F0DB07B0, 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 0x00000197F0DB4A00, 16 bytes long.
 Data: <  &#218;&#240;&#151;           > 10 05 DA F0 97 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000197F0DB4C30, 16 bytes long.
 Data: <&#232; &#218;&#240;&#151;           > E8 04 DA F0 97 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000197F0DB4E60, 16 bytes long.
 Data: <&#192; &#218;&#240;&#151;           > C0 04 DA F0 97 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000197F0DB4AF0, 16 bytes long.
 Data: <  &#218;&#240;&#151;           > 98 04 DA F0 97 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000197F0DB4960, 16 bytes long.
 Data: <p &#218;&#240;&#151;           > 70 04 DA F0 97 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000197F0DB4E10, 16 bytes long.
 Data: <H &#218;&#240;&#151;           > 48 04 DA F0 97 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000197F0DB0E70, 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 0x00000197F0DB5130, 16 bytes long.
 Data: <  &#218;&#240;&#151;           > 20 04 DA F0 97 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000197F0DA0420, 320 bytes long.
 Data: <0Q&#219;&#240;&#151;   p &#219;&#240;&#151;   > 30 51 DB F0 97 01 00 00 70 0E DB F0 97 01 00 00 
{266} normal block at 0x00000197F0DB5400, 16 bytes long.
 Data: <0]&#219;&#240;&#151;           > 30 5D DB F0 97 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000197F0DB4D70, 16 bytes long.
 Data: < ]&#219;&#240;&#151;           > 08 5D DB F0 97 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000197F0DB11D0, 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 0x00000197F0DB4D20, 16 bytes long.
 Data: <&#224;\&#219;&#240;&#151;           > E0 5C DB F0 97 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000197F0DB0690, 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 0x00000197F0DB5590, 16 bytes long.
 Data: <(\&#219;&#240;&#151;           > 28 5C DB F0 97 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000197F0DB4BE0, 16 bytes long.
 Data: < \&#219;&#240;&#151;           > 00 5C DB F0 97 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000197F0DB4C80, 16 bytes long.
 Data: <&#216;[&#219;&#240;&#151;           > D8 5B DB F0 97 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000197F0DB52C0, 16 bytes long.
 Data: <&#176;[&#219;&#240;&#151;           > B0 5B DB F0 97 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000197F0DB4CD0, 16 bytes long.
 Data: < [&#219;&#240;&#151;           > 88 5B DB F0 97 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000197F0DB50E0, 16 bytes long.
 Data: <`[&#219;&#240;&#151;           > 60 5B DB F0 97 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000197F0DB48C0, 16 bytes long.
 Data: < &#226;&#217;&#240;&#151;           > 80 E2 D9 F0 97 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000197F0D9E280, 40 bytes long.
 Data: <&#192;H&#219;&#240;&#151;    b&#219;&#240;&#151;   > C0 48 DB F0 97 01 00 00 00 62 DB F0 97 01 00 00 
{252} normal block at 0x00000197F0DB5270, 16 bytes long.
 Data: <@[&#219;&#240;&#151;           > 40 5B DB F0 97 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000197F0DB4870, 16 bytes long.
 Data: < [&#219;&#240;&#151;           > 18 5B DB F0 97 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000197F0DB0F30, 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 0x00000197F0DB5450, 16 bytes long.
 Data: <&#240;Z&#219;&#240;&#151;           > F0 5A DB F0 97 01 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x00000197F0DB5AF0, 992 bytes long.
 Data: <PT&#219;&#240;&#151;   0 &#219;&#240;&#151;   > 50 54 DB F0 97 01 00 00 30 0F DB F0 97 01 00 00 
{84} normal block at 0x00000197F0DB0AB0, 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 0x00000197F0DACE10, 16 bytes long.
 Data: <0&#218;&#217;&#240;&#151;           > 30 DA D9 F0 97 01 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x00000197F0D9DA30, 40 bytes long.
 Data: < &#206;&#218;&#240;&#151;   &#176; &#219;&#240;&#151;   > 10 CE DA F0 97 01 00 00 B0 0A DB F0 97 01 00 00 
{61} normal block at 0x00000197F0DAD680, 16 bytes long.
 Data: < &#234;&#140;+&#246;           > 80 EA 8C 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000197F0DAD450, 16 bytes long.
 Data: <@&#233;&#140;+&#246;           > 40 E9 8C 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000197F0DAD4F0, 16 bytes long.
 Data: <&#248;W&#137;+&#246;           > F8 57 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000197F0DAD860, 16 bytes long.
 Data: <&#216;W&#137;+&#246;           > D8 57 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000197F0DACF00, 16 bytes long.
 Data: <P &#137;+&#246;           > 50 04 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000197F0DAD770, 16 bytes long.
 Data: <0 &#137;+&#246;           > 30 04 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000197F0DADC70, 16 bytes long.
 Data: <&#224; &#137;+&#246;           > E0 02 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000197F0DAD3B0, 16 bytes long.
 Data: <  &#137;+&#246;           > 10 04 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x00000197F0DACFA0, 16 bytes long.
 Data: <p &#137;+&#246;           > 70 04 89 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x00000197F0DADC20, 16 bytes long.
 Data: < &#192;&#135;+&#246;           > 18 C0 87 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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