Task 38609557

Name tnks2_A19_A17_r0_2-QUICO_ATM_GAFF2_NAGL_TNKS2-5-6-RND2771_0
Workunit 31562591
Created 15 Apr 2026, 0:42:59 UTC
Sent 15 Apr 2026, 0:43:07 UTC
Report deadline 20 Apr 2026, 0:43:07 UTC
Received 15 Apr 2026, 3:17:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650482
Run time 2 hours 33 min 4 sec
CPU time 2 hours 23 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 62,982.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 605.98 MB
Peak swap size 13.13 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
02:45:03 (10168): wrapper (7.9.26016): starting
02:45:03 (10168): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A17_0.pdb
QB_A19_A17_0.xml
QB_A19_A17.inpcrd
QB_A19_A17_input.yaml
QB_A19_A17.pdb
QB_A19_A17.prmtop
QB_A19_A17_sys.xml
run.bat
run.sh
02:45:04 (10168): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:45:04 (10168): 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\1\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\1\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
05:17:34 (10168): C:/Windows/system32/cmd.exe exited; CPU time 8623.015625
05:17:34 (10168): 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: 135314025 bytes.
Dumping objects ->
{3835629} normal block at 0x00000159682B67B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835618} normal block at 0x00000159682B6E40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835607} normal block at 0x00000159682B6890, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835596} normal block at 0x00000159682B6D60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835585} normal block at 0x00000159682B6CF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835554} normal block at 0x0000015969F3ABA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835543} normal block at 0x0000015969F4F7A0, 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) : {3835540} normal block at 0x00000159682AE280, 8 bytes long.
 Data: <  !hY   > 00 00 21 68 59 01 00 00 
{3834716} normal block at 0x0000015969F4F010, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x00000159682ADD30, 8 bytes long.
 Data: < A&#252;iY   > 00 41 FC 69 59 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000159682A1D20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000159682A2350, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x00000159682B5F90, 16 bytes long.
 Data: <&#248;e+hY           > F8 65 2B 68 59 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000159682B5EF0, 16 bytes long.
 Data: <&#208;e+hY           > D0 65 2B 68 59 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000159682B1BB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x00000159682B5F40, 16 bytes long.
 Data: <&#168;e+hY           > A8 65 2B 68 59 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000159682B5EA0, 16 bytes long.
 Data: < e+hY           > 80 65 2B 68 59 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000159682B5D60, 16 bytes long.
 Data: <Xe+hY           > 58 65 2B 68 59 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000159682B5D10, 16 bytes long.
 Data: <0e+hY           > 30 65 2B 68 59 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000159682B6DD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x00000159682B5540, 16 bytes long.
 Data: <&#168;Q+hY           > A8 51 2B 68 59 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000159682B1D90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x00000159682B5DB0, 16 bytes long.
 Data: < Q+hY           > 80 51 2B 68 59 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000159682B54F0, 16 bytes long.
 Data: <XQ+hY           > 58 51 2B 68 59 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000159682B5CC0, 16 bytes long.
 Data: <0Q+hY           > 30 51 2B 68 59 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000159682B58B0, 16 bytes long.
 Data: < Q+hY           > 08 51 2B 68 59 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000159682B5C70, 16 bytes long.
 Data: <&#224;P+hY           > E0 50 2B 68 59 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000159682B5E50, 16 bytes long.
 Data: <&#184;P+hY           > B8 50 2B 68 59 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000159682B1F10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x00000159682B55E0, 16 bytes long.
 Data: < P+hY           > 90 50 2B 68 59 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000159682B5090, 320 bytes long.
 Data: <&#224;U+hY     +hY   > E0 55 2B 68 59 01 00 00 10 1F 2B 68 59 01 00 00 
{273} normal block at 0x00000159682B5900, 16 bytes long.
 Data: < e+hY           > 10 65 2B 68 59 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000159682B5860, 16 bytes long.
 Data: <&#232;d+hY           > E8 64 2B 68 59 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000159682B1AF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x00000159682B5680, 16 bytes long.
 Data: <&#192;d+hY           > C0 64 2B 68 59 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000159682B1A90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x00000159682B5810, 16 bytes long.
 Data: < d+hY           > 08 64 2B 68 59 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000159682B61C0, 16 bytes long.
 Data: <&#224;c+hY           > E0 63 2B 68 59 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000159682B59A0, 16 bytes long.
 Data: <&#184;c+hY           > B8 63 2B 68 59 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000159682B54A0, 16 bytes long.
 Data: < c+hY           > 90 63 2B 68 59 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000159682B6120, 16 bytes long.
 Data: <hc+hY           > 68 63 2B 68 59 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000159682B5E00, 16 bytes long.
 Data: <@c+hY           > 40 63 2B 68 59 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000159682B5AE0, 16 bytes long.
 Data: <&#224;&#194;)hY           > E0 C2 29 68 59 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001596829C2E0, 40 bytes long.
 Data: <&#224;Z+hY   &#160;&#171;&#243;iY   > E0 5A 2B 68 59 01 00 00 A0 AB F3 69 59 01 00 00 
{259} normal block at 0x00000159682B57C0, 16 bytes long.
 Data: < c+hY           > 20 63 2B 68 59 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000159682B5950, 16 bytes long.
 Data: <&#248;b+hY           > F8 62 2B 68 59 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000159682B18B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x00000159682B5400, 16 bytes long.
 Data: <&#208;b+hY           > D0 62 2B 68 59 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000159682B62D0, 992 bytes long.
 Data: < T+hY   &#176; +hY   > 00 54 2B 68 59 01 00 00 B0 18 2B 68 59 01 00 00 
{91} normal block at 0x00000159682B16D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x00000159682AD9C0, 16 bytes long.
 Data: <P&#227;)hY           > 50 E3 29 68 59 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001596829E350, 40 bytes long.
 Data: <&#192;&#217;*hY   &#208; +hY   > C0 D9 2A 68 59 01 00 00 D0 16 2B 68 59 01 00 00 
{68} normal block at 0x00000159682ADBA0, 16 bytes long.
 Data: < &#234;lg&#246;           > 80 EA 6C 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000159682ADD80, 16 bytes long.
 Data: <@&#233;lg&#246;           > 40 E9 6C 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000159682AE000, 16 bytes long.
 Data: <&#248;Wig&#246;           > F8 57 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000159682AE4B0, 16 bytes long.
 Data: <&#216;Wig&#246;           > D8 57 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000159682ADE70, 16 bytes long.
 Data: <P ig&#246;           > 50 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000159682AE500, 16 bytes long.
 Data: <0 ig&#246;           > 30 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000159682AE0A0, 16 bytes long.
 Data: <&#224; ig&#246;           > E0 02 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000159682AE370, 16 bytes long.
 Data: <  ig&#246;           > 10 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000159682ADF10, 16 bytes long.
 Data: <p ig&#246;           > 70 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000159682AE050, 16 bytes long.
 Data: < &#192;gg&#246;           > 18 C0 67 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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