Task 38639618

Name shp2_A26_A23_r0_5-QUICO_ATM_GAFF2_NAGL_shp2-3-6-RND4942_0
Workunit 31587144
Created 30 Apr 2026, 22:22:56 UTC
Sent 30 Apr 2026, 22:23:00 UTC
Report deadline 5 May 2026, 22:23:00 UTC
Received 1 May 2026, 9:23:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652185
Run time 3 hours 40 min 59 sec
CPU time 3 hours 40 min 59 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,756.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 923.62 MB
Peak swap size 7.32 GB
Peak disk usage 3.23 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:43:52 (9652): wrapper (7.9.26016): starting
07:43:52 (9652): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A23_0.pdb
QB_A26_A23_0.xml
QB_A26_A23.inpcrd
QB_A26_A23_input.yaml
QB_A26_A23.pdb
QB_A26_A23.prmtop
QB_A26_A23_sys.xml
run.bat
run.sh
07:43:53 (9652): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:43:53 (9652): 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\3\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\3\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
11:22:33 (9652): C:/Windows/system32/cmd.exe exited; CPU time 13259.140625
11:22:33 (9652): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 216491305 bytes.
Dumping objects ->
{3835229} normal block at 0x0000024D0CAA8950, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x0000024D0CAA8F00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x0000024D0CAA8E90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835196} normal block at 0x0000024D0CAA8480, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x0000024D0CAA8410, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835154} normal block at 0x0000024D0E746900, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835143} normal block at 0x0000024D0CADDC20, 141 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) : {3835140} normal block at 0x0000024D0CA7DAD0, 8 bytes long.
 Data: <  &#165; M   > 00 00 A5 0C 4D 02 00 00 
{3834543} normal block at 0x0000024D0CADCF20, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x0000024D0CA7D800, 8 bytes long.
 Data: <0ky M   > 30 6B 79 0E 4D 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000024D0CA71A00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000024D0CA6E7A0, 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 0x0000024D0CA84C80, 16 bytes long.
 Data: <&#200;^&#168; M           > C8 5E A8 0C 4D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000024D0CA854A0, 16 bytes long.
 Data: <&#160;^&#168; M           > A0 5E A8 0C 4D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024D0CA80DB0, 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 0x0000024D0CA857C0, 16 bytes long.
 Data: <x^&#168; M           > 78 5E A8 0C 4D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024D0CA85A90, 16 bytes long.
 Data: <P^&#168; M           > 50 5E A8 0C 4D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024D0CA84FA0, 16 bytes long.
 Data: <(^&#168; M           > 28 5E A8 0C 4D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024D0CA85A40, 16 bytes long.
 Data: < ^&#168; M           > 00 5E A8 0C 4D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024D0CA832A0, 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 0x0000024D0CA859F0, 16 bytes long.
 Data: <X &#167; M           > 58 07 A7 0C 4D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024D0CA81230, 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 0x0000024D0CA853B0, 16 bytes long.
 Data: <0 &#167; M           > 30 07 A7 0C 4D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024D0CA85B30, 16 bytes long.
 Data: <  &#167; M           > 08 07 A7 0C 4D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024D0CA85590, 16 bytes long.
 Data: <&#224; &#167; M           > E0 06 A7 0C 4D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024D0CA859A0, 16 bytes long.
 Data: <&#184; &#167; M           > B8 06 A7 0C 4D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024D0CA85450, 16 bytes long.
 Data: <  &#167; M           > 90 06 A7 0C 4D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024D0CA858B0, 16 bytes long.
 Data: <h &#167; M           > 68 06 A7 0C 4D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024D0CA812F0, 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 0x0000024D0CA85950, 16 bytes long.
 Data: <@ &#167; M           > 40 06 A7 0C 4D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024D0CA70640, 320 bytes long.
 Data: <PY&#168; M   &#240; &#168; M   > 50 59 A8 0C 4D 02 00 00 F0 12 A8 0C 4D 02 00 00 
{276} normal block at 0x0000024D0CA85900, 16 bytes long.
 Data: <&#224;]&#168; M           > E0 5D A8 0C 4D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024D0CA85630, 16 bytes long.
 Data: <&#184;]&#168; M           > B8 5D A8 0C 4D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024D0CA805D0, 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 0x0000024D0CA85130, 16 bytes long.
 Data: < ]&#168; M           > 90 5D A8 0C 4D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024D0CA808D0, 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 0x0000024D0CA85770, 16 bytes long.
 Data: <&#216;\&#168; M           > D8 5C A8 0C 4D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024D0CA850E0, 16 bytes long.
 Data: <&#176;\&#168; M           > B0 5C A8 0C 4D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024D0CA856D0, 16 bytes long.
 Data: < \&#168; M           > 88 5C A8 0C 4D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024D0CA85720, 16 bytes long.
 Data: <`\&#168; M           > 60 5C A8 0C 4D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024D0CA85360, 16 bytes long.
 Data: <8\&#168; M           > 38 5C A8 0C 4D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024D0CA84DC0, 16 bytes long.
 Data: < \&#168; M           > 10 5C A8 0C 4D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024D0CA84E10, 16 bytes long.
 Data: <02&#168; M           > 30 32 A8 0C 4D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024D0CA83230, 40 bytes long.
 Data: < N&#168; M    it M   > 10 4E A8 0C 4D 02 00 00 00 69 74 0E 4D 02 00 00 
{262} normal block at 0x0000024D0CA85860, 16 bytes long.
 Data: <&#240;[&#168; M           > F0 5B A8 0C 4D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024D0CA85540, 16 bytes long.
 Data: <&#200;[&#168; M           > C8 5B A8 0C 4D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024D0CA80D50, 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 0x0000024D0CA85680, 16 bytes long.
 Data: <&#160;[&#168; M           > A0 5B A8 0C 4D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000024D0CA85BA0, 992 bytes long.
 Data: < V&#168; M   P &#168; M   > 80 56 A8 0C 4D 02 00 00 50 0D A8 0C 4D 02 00 00 
{94} normal block at 0x0000024D0CA80CF0, 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 0x0000024D0CA7CCC0, 16 bytes long.
 Data: <&#192;1&#168; M           > C0 31 A8 0C 4D 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000024D0CA831C0, 40 bytes long.
 Data: <&#192;&#204;&#167; M   &#240; &#168; M   > C0 CC A7 0C 4D 02 00 00 F0 0C A8 0C 4D 02 00 00 
{71} normal block at 0x0000024D0CA7D8A0, 16 bytes long.
 Data: < &#234;&#182;G&#246;           > 80 EA B6 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000024D0CA7CC70, 16 bytes long.
 Data: <@&#233;&#182;G&#246;           > 40 E9 B6 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024D0CA7D440, 16 bytes long.
 Data: <&#248;W&#179;G&#246;           > F8 57 B3 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024D0CA7D6C0, 16 bytes long.
 Data: <&#216;W&#179;G&#246;           > D8 57 B3 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024D0CA7D300, 16 bytes long.
 Data: <P &#179;G&#246;           > 50 04 B3 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024D0CA7D760, 16 bytes long.
 Data: <0 &#179;G&#246;           > 30 04 B3 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024D0CA7CC20, 16 bytes long.
 Data: <&#224; &#179;G&#246;           > E0 02 B3 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024D0CA7D9E0, 16 bytes long.
 Data: <  &#179;G&#246;           > 10 04 B3 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024D0CA7D080, 16 bytes long.
 Data: <p &#179;G&#246;           > 70 04 B3 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024D0CA7D940, 16 bytes long.
 Data: < &#192;&#177;G&#246;           > 18 C0 B1 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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