Task 38638817

Name tnks2_A04_A09_r0_3-QUICO_ATM_OpenFF23_NAGL_tnks2-3-6-RND1974_0
Workunit 31586531
Created 30 Apr 2026, 11:04:26 UTC
Sent 30 Apr 2026, 11:04:34 UTC
Report deadline 5 May 2026, 11:04:34 UTC
Received 30 Apr 2026, 15:11:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 616757
Run time 4 hours 6 min 30 sec
CPU time 4 hours 9 min 3 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 535.52 MB
Peak swap size 12.61 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
13:05:29 (15128): wrapper (7.9.26016): starting
13:05:29 (15128): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A09_0.pdb
QB_A04_A09_0.xml
QB_A04_A09.inpcrd
QB_A04_A09_input.yaml
QB_A04_A09.pdb
QB_A04_A09.prmtop
QB_A04_A09_sys.xml
run.bat
run.sh
13:05:30 (15128): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:05:30 (15128): 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
17:10:46 (15128): C:/Windows/system32/cmd.exe exited; CPU time 14943.734375
17:10:46 (15128): 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: 201927441 bytes.
Dumping objects ->
{3835268} normal block at 0x000001F081066AD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835257} normal block at 0x000001F081066910, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x000001F081066A60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835235} normal block at 0x000001F081066750, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x000001F0810666E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835193} normal block at 0x000001F082CC2D10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x000001F082CDCE40, 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) : {3835179} normal block at 0x000001F0810378D0, 8 bytes long.
 Data: <  &#166;&#130;&#240;   > 00 00 A6 82 F0 01 00 00 
{3834555} normal block at 0x000001F082CDD680, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000001F0810376F0, 8 bytes long.
 Data: <&#176;$&#210;&#130;&#240;   > B0 24 D2 82 F0 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001F0810422D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F081025BE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000001F081043680, 16 bytes long.
 Data: <&#200;C  &#240;           > C8 43 04 81 F0 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F081043590, 16 bytes long.
 Data: <&#160;C  &#240;           > A0 43 04 81 F0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F08103DD30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001F081043540, 16 bytes long.
 Data: <xC  &#240;           > 78 43 04 81 F0 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F081043EA0, 16 bytes long.
 Data: <PC  &#240;           > 50 43 04 81 F0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F081044030, 16 bytes long.
 Data: <(C  &#240;           > 28 43 04 81 F0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F081043B80, 16 bytes long.
 Data: < C  &#240;           > 00 43 04 81 F0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F08103C240, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000001F081043450, 16 bytes long.
 Data: <x[  &#240;           > 78 5B 02 81 F0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F08103DCD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000001F081043400, 16 bytes long.
 Data: <P[  &#240;           > 50 5B 02 81 F0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F0810433B0, 16 bytes long.
 Data: <([  &#240;           > 28 5B 02 81 F0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F081043860, 16 bytes long.
 Data: < [  &#240;           > 00 5B 02 81 F0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F081043310, 16 bytes long.
 Data: <&#216;Z  &#240;           > D8 5A 02 81 F0 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F0810430E0, 16 bytes long.
 Data: <&#176;Z  &#240;           > B0 5A 02 81 F0 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F0810431D0, 16 bytes long.
 Data: < Z  &#240;           > 88 5A 02 81 F0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F08103D670, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000001F0810432C0, 16 bytes long.
 Data: <`Z  &#240;           > 60 5A 02 81 F0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F081025A60, 320 bytes long.
 Data: <&#192;2  &#240;   p&#214;  &#240;   > C0 32 04 81 F0 01 00 00 70 D6 03 81 F0 01 00 00 
{269} normal block at 0x000001F081043E50, 16 bytes long.
 Data: <&#224;B  &#240;           > E0 42 04 81 F0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F081043360, 16 bytes long.
 Data: <&#184;B  &#240;           > B8 42 04 81 F0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F08103DE50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001F081043E00, 16 bytes long.
 Data: < B  &#240;           > 90 42 04 81 F0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F08103DBB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000001F0810438B0, 16 bytes long.
 Data: <&#216;A  &#240;           > D8 41 04 81 F0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F081043F90, 16 bytes long.
 Data: <&#176;A  &#240;           > B0 41 04 81 F0 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F081043B30, 16 bytes long.
 Data: < A  &#240;           > 88 41 04 81 F0 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F081043130, 16 bytes long.
 Data: <`A  &#240;           > 60 41 04 81 F0 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F0810434F0, 16 bytes long.
 Data: <8A  &#240;           > 38 41 04 81 F0 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F0810435E0, 16 bytes long.
 Data: < A  &#240;           > 10 41 04 81 F0 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F081043220, 16 bytes long.
 Data: <&#208;&#193;  &#240;           > D0 C1 03 81 F0 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F08103C1D0, 40 bytes long.
 Data: < 2  &#240;    -&#204;&#130;&#240;   > 20 32 04 81 F0 01 00 00 10 2D CC 82 F0 01 00 00 
{255} normal block at 0x000001F081043270, 16 bytes long.
 Data: <&#240;@  &#240;           > F0 40 04 81 F0 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001F0810439A0, 16 bytes long.
 Data: <&#200;@  &#240;           > C8 40 04 81 F0 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001F08103D3D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000001F0810434A0, 16 bytes long.
 Data: <&#160;@  &#240;           > A0 40 04 81 F0 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001F0810440A0, 992 bytes long.
 Data: <&#160;4  &#240;   &#208;&#211;  &#240;   > A0 34 04 81 F0 01 00 00 D0 D3 03 81 F0 01 00 00 
{87} normal block at 0x000001F08103DA30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000001F081037B00, 16 bytes long.
 Data: < &#195;  &#240;           > 90 C3 03 81 F0 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001F08103C390, 40 bytes long.
 Data: < {  &#240;   0&#218;  &#240;   > 00 7B 03 81 F0 01 00 00 30 DA 03 81 F0 01 00 00 
{64} normal block at 0x000001F0810379C0, 16 bytes long.
 Data: < &#234;	&#229;&#247;           > 80 EA 09 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F081037790, 16 bytes long.
 Data: <@&#233;	&#229;&#247;           > 40 E9 09 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F081037C90, 16 bytes long.
 Data: <&#248;W &#229;&#247;           > F8 57 06 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F081037EC0, 16 bytes long.
 Data: <&#216;W &#229;&#247;           > D8 57 06 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F081037D30, 16 bytes long.
 Data: <P  &#229;&#247;           > 50 04 06 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F081038000, 16 bytes long.
 Data: <0  &#229;&#247;           > 30 04 06 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001F081037830, 16 bytes long.
 Data: <&#224;  &#229;&#247;           > E0 02 06 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001F081037650, 16 bytes long.
 Data: <   &#229;&#247;           > 10 04 06 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001F081037600, 16 bytes long.
 Data: <p  &#229;&#247;           > 70 04 06 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001F0810374C0, 16 bytes long.
 Data: < &#192; &#229;&#247;           > 18 C0 04 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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