Task 38611790

Name tnks2_A02_A20_r0_5-QUICO_ATM_GAFF2_NAGL_TNKS2-5-6-RND6915_0
Workunit 31564474
Created 15 Apr 2026, 23:25:49 UTC
Sent 15 Apr 2026, 23:25:51 UTC
Report deadline 20 Apr 2026, 23:25:51 UTC
Received 16 Apr 2026, 2:16:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648012
Run time 2 hours 32 min 37 sec
CPU time 2 hours 31 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 26,737.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 559.38 MB
Peak swap size 9.68 GB
Peak disk usage 2.94 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:44:31 (43880): wrapper (7.9.26016): starting
16:44:31 (43880): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A20_0.pdb
QB_A02_A20_0.xml
QB_A02_A20.inpcrd
QB_A02_A20_input.yaml
QB_A02_A20.pdb
QB_A02_A20.prmtop
QB_A02_A20_sys.xml
run.bat
run.sh
16:44:32 (43880): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:44:32 (43880): 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\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:\ProgramData\BOINC\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
19:15:59 (43880): C:/Windows/system32/cmd.exe exited; CPU time 9117.109375
19:15:59 (43880): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 185447091 bytes.
Dumping objects ->
{3835428} normal block at 0x000001A4723A6190, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835417} normal block at 0x000001A4723A63C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835406} normal block at 0x000001A4723A6350, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835395} normal block at 0x000001A4723A62E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835384} normal block at 0x000001A4723A6510, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835353} normal block at 0x000001A474103730, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835340} normal block at 0x000001A47239D6F0, 8 bytes long.
 Data: <  4r&#164;   > 00 00 34 72 A4 01 00 00 
{3833957} normal block at 0x000001A47239D0B0, 8 bytes long.
 Data: <&#192;E t&#164;   > C0 45 16 74 A4 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001A4723914D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A472391E00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001A4723A5410, 16 bytes long.
 Data: <8]:r&#164;           > 38 5D 3A 72 A4 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A4723A4DD0, 16 bytes long.
 Data: < ]:r&#164;           > 10 5D 3A 72 A4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A4723A1570, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001A4723A5050, 16 bytes long.
 Data: <&#232;\:r&#164;           > E8 5C 3A 72 A4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A4723A5550, 16 bytes long.
 Data: <&#192;\:r&#164;           > C0 5C 3A 72 A4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A4723A4920, 16 bytes long.
 Data: < \:r&#164;           > 98 5C 3A 72 A4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A4723A54B0, 16 bytes long.
 Data: <p\:r&#164;           > 70 5C 3A 72 A4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A4723A6270, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001A4723A5000, 16 bytes long.
 Data: <  9r&#164;           > 18 07 39 72 A4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A4723A1330, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001A4723A5140, 16 bytes long.
 Data: <&#240; 9r&#164;           > F0 06 39 72 A4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A4723A4D80, 16 bytes long.
 Data: <&#200; 9r&#164;           > C8 06 39 72 A4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A4723A4FB0, 16 bytes long.
 Data: <&#160; 9r&#164;           > A0 06 39 72 A4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A4723A50F0, 16 bytes long.
 Data: <x 9r&#164;           > 78 06 39 72 A4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A4723A4880, 16 bytes long.
 Data: <P 9r&#164;           > 50 06 39 72 A4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A4723A4F10, 16 bytes long.
 Data: <( 9r&#164;           > 28 06 39 72 A4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A4723A1510, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001A4723A4650, 16 bytes long.
 Data: <  9r&#164;           > 00 06 39 72 A4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A472390600, 320 bytes long.
 Data: <PF:r&#164;     :r&#164;   > 50 46 3A 72 A4 01 00 00 10 15 3A 72 A4 01 00 00 
{274} normal block at 0x000001A4723A4BF0, 16 bytes long.
 Data: <P\:r&#164;           > 50 5C 3A 72 A4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A4723A5460, 16 bytes long.
 Data: <(\:r&#164;           > 28 5C 3A 72 A4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A4723A09D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001A4723A55A0, 16 bytes long.
 Data: < \:r&#164;           > 00 5C 3A 72 A4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A4723A11B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001A4723A4F60, 16 bytes long.
 Data: <H[:r&#164;           > 48 5B 3A 72 A4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A4723A47E0, 16 bytes long.
 Data: < [:r&#164;           > 20 5B 3A 72 A4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A4723A4B50, 16 bytes long.
 Data: <&#248;Z:r&#164;           > F8 5A 3A 72 A4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A4723A4740, 16 bytes long.
 Data: <&#208;Z:r&#164;           > D0 5A 3A 72 A4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A4723A4B00, 16 bytes long.
 Data: <&#168;Z:r&#164;           > A8 5A 3A 72 A4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A4723A4790, 16 bytes long.
 Data: < Z:r&#164;           > 80 5A 3A 72 A4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A4723A5230, 16 bytes long.
 Data: <0&#210;8r&#164;           > 30 D2 38 72 A4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A47238D230, 40 bytes long.
 Data: <0R:r&#164;   07 t&#164;   > 30 52 3A 72 A4 01 00 00 30 37 10 74 A4 01 00 00 
{260} normal block at 0x000001A4723A4830, 16 bytes long.
 Data: <`Z:r&#164;           > 60 5A 3A 72 A4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A4723A4970, 16 bytes long.
 Data: <8Z:r&#164;           > 38 5A 3A 72 A4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A4723A0E50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001A4723A48D0, 16 bytes long.
 Data: < Z:r&#164;           > 10 5A 3A 72 A4 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001A4723A5A10, 992 bytes long.
 Data: <&#208;H:r&#164;   P :r&#164;   > D0 48 3A 72 A4 01 00 00 50 0E 3A 72 A4 01 00 00 
{92} normal block at 0x000001A4723A0EB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001A47239DBF0, 16 bytes long.
 Data: <0 :r&#164;           > 30 06 3A 72 A4 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001A4723A0630, 40 bytes long.
 Data: <&#240;&#219;9r&#164;   &#176; :r&#164;   > F0 DB 39 72 A4 01 00 00 B0 0E 3A 72 A4 01 00 00 
{69} normal block at 0x000001A47239D510, 16 bytes long.
 Data: < &#234;?|&#246;           > 80 EA 3F 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A47239D8D0, 16 bytes long.
 Data: <@&#233;?|&#246;           > 40 E9 3F 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A47239D380, 16 bytes long.
 Data: <&#248;W<|&#246;           > F8 57 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A47239D2E0, 16 bytes long.
 Data: <&#216;W<|&#246;           > D8 57 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A47239D600, 16 bytes long.
 Data: <P <|&#246;           > 50 04 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A47239D560, 16 bytes long.
 Data: <0 <|&#246;           > 30 04 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A47239DBA0, 16 bytes long.
 Data: <&#224; <|&#246;           > E0 02 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A47239D3D0, 16 bytes long.
 Data: <  <|&#246;           > 10 04 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A47239D4C0, 16 bytes long.
 Data: <p <|&#246;           > 70 04 3C 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A47239D7E0, 16 bytes long.
 Data: < &#192;:|&#246;           > 18 C0 3A 7C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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