Task 38635764

Name shp2_A03_A13_r0_4-QUICO_ATM_GAFF2_NAGL_shp2-1-6-RND0202_0
Workunit 31584144
Created 28 Apr 2026, 18:22:39 UTC
Sent 28 Apr 2026, 18:22:46 UTC
Report deadline 3 May 2026, 18:22:46 UTC
Received 29 Apr 2026, 14:44:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651946
Run time 5 hours 57 min 42 sec
CPU time 5 hours 19 min 15 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 946.73 MB
Peak swap size 13.39 GB
Peak disk usage 3.23 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
10:43:15 (36380): wrapper (7.9.26016): starting
10:43:15 (36380): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A13_0.pdb
QB_A03_A13_0.xml
QB_A03_A13.inpcrd
QB_A03_A13_input.yaml
QB_A03_A13.pdb
QB_A03_A13.prmtop
QB_A03_A13_sys.xml
run.bat
run.sh
10:43:18 (36380): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:43:18 (36380): 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
16:43:27 (36380): C:/Windows/system32/cmd.exe exited; CPU time 19155.890625
16:43:27 (36380): 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: 614260773 bytes.
Dumping objects ->
{3835543} normal block at 0x000001297C9E4AB0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835532} normal block at 0x000001297E84F800, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835521} normal block at 0x000001297E84FDA0, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835510} normal block at 0x000001297E84F860, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835499} normal block at 0x000001297E84F7A0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835468} normal block at 0x000001297C9E4880, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835457} normal block at 0x000001297CA3D890, 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 0x000001297C9DD830, 8 bytes long.
 Data: <  &#155;|)   > 00 00 9B 7C 29 01 00 00 
{3834677} normal block at 0x000001297CA3D480, 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 0x000001297C9DD9C0, 8 bytes long.
 Data: <@>&#137;~)   > 40 3E 89 7E 29 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001297C9D1B20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001297C9CF310, 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 0x000001297C9E5940, 16 bytes long.
 Data: < c&#158;|)           > 18 63 9E 7C 29 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001297C9E5E90, 16 bytes long.
 Data: <&#240;b&#158;|)           > F0 62 9E 7C 29 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001297C9E0660, 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 0x000001297C9E59E0, 16 bytes long.
 Data: <&#200;b&#158;|)           > C8 62 9E 7C 29 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001297C9E5120, 16 bytes long.
 Data: <&#160;b&#158;|)           > A0 62 9E 7C 29 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001297C9E5E40, 16 bytes long.
 Data: <xb&#158;|)           > 78 62 9E 7C 29 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001297C9E5D50, 16 bytes long.
 Data: <Pb&#158;|)           > 50 62 9E 7C 29 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001297C9E4500, 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 0x000001297C9E5990, 16 bytes long.
 Data: <&#168;  |)           > A8 13 9D 7C 29 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001297C9E08A0, 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 0x000001297C9E5080, 16 bytes long.
 Data: <   |)           > 80 13 9D 7C 29 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001297C9E5D00, 16 bytes long.
 Data: <X  |)           > 58 13 9D 7C 29 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001297C9E5DF0, 16 bytes long.
 Data: <0  |)           > 30 13 9D 7C 29 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001297C9E5DA0, 16 bytes long.
 Data: <   |)           > 08 13 9D 7C 29 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001297C9E56C0, 16 bytes long.
 Data: <&#224;  |)           > E0 12 9D 7C 29 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001297C9E5800, 16 bytes long.
 Data: <&#184;  |)           > B8 12 9D 7C 29 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001297C9E0F00, 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 0x000001297C9E5760, 16 bytes long.
 Data: <   |)           > 90 12 9D 7C 29 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001297C9D1290, 320 bytes long.
 Data: <`W&#158;|)     &#158;|)   > 60 57 9E 7C 29 01 00 00 00 0F 9E 7C 29 01 00 00 
{270} normal block at 0x000001297C9E5530, 16 bytes long.
 Data: <0b&#158;|)           > 30 62 9E 7C 29 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001297C9E54E0, 16 bytes long.
 Data: < b&#158;|)           > 08 62 9E 7C 29 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001297C9E0D20, 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 0x000001297C9E58F0, 16 bytes long.
 Data: <&#224;a&#158;|)           > E0 61 9E 7C 29 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001297C9E12C0, 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 0x000001297C9E5490, 16 bytes long.
 Data: <(a&#158;|)           > 28 61 9E 7C 29 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001297C9E5350, 16 bytes long.
 Data: < a&#158;|)           > 00 61 9E 7C 29 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001297C9E5A30, 16 bytes long.
 Data: <&#216;`&#158;|)           > D8 60 9E 7C 29 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001297C9E5CB0, 16 bytes long.
 Data: <&#176;`&#158;|)           > B0 60 9E 7C 29 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001297C9E5C60, 16 bytes long.
 Data: < `&#158;|)           > 88 60 9E 7C 29 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001297C9E53F0, 16 bytes long.
 Data: <``&#158;|)           > 60 60 9E 7C 29 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001297C9E52B0, 16 bytes long.
 Data: < D&#158;|)           > 20 44 9E 7C 29 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001297C9E4420, 40 bytes long.
 Data: <&#176;R&#158;|)    H&#158;|)   > B0 52 9E 7C 29 01 00 00 80 48 9E 7C 29 01 00 00 
{256} normal block at 0x000001297C9E51C0, 16 bytes long.
 Data: <@`&#158;|)           > 40 60 9E 7C 29 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001297C9E5C10, 16 bytes long.
 Data: < `&#158;|)           > 18 60 9E 7C 29 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001297C9E0780, 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 0x000001297C9E5B20, 16 bytes long.
 Data: <&#240;_&#158;|)           > F0 5F 9E 7C 29 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001297C9E5FF0, 992 bytes long.
 Data: < [&#158;|)     &#158;|)   > 20 5B 9E 7C 29 01 00 00 80 07 9E 7C 29 01 00 00 
{88} normal block at 0x000001297C9E1260, 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 0x000001297C9DD7E0, 16 bytes long.
 Data: < &#197;&#156;|)           > 20 C5 9C 7C 29 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001297C9CC520, 40 bytes long.
 Data: <&#224;&#215; |)   ` &#158;|)   > E0 D7 9D 7C 29 01 00 00 60 12 9E 7C 29 01 00 00 
{65} normal block at 0x000001297C9DD790, 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 0x000001297C9DCCF0, 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 0x000001297C9DCCA0, 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 0x000001297C9DD600, 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 0x000001297C9DD740, 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 0x000001297C9DD2E0, 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 0x000001297C9DD5B0, 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 0x000001297C9DD880, 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 0x000001297C9DDA60, 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 0x000001297C9DD060, 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>
]]>


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