Task 38611885

Name hif2a_A39_A13_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND5639_0
Workunit 31564558
Created 16 Apr 2026, 0:35:56 UTC
Sent 16 Apr 2026, 0:35:59 UTC
Report deadline 21 Apr 2026, 0:35:59 UTC
Received 16 Apr 2026, 22:24:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 594479
Run time 5 hours 4 min 37 sec
CPU time 5 hours 2 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,104.15 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 439.79 MB
Peak swap size 6.50 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>7.16.20</core_client_version>
<![CDATA[
<stderr_txt>
02:37:03 (28288): wrapper (7.9.26016): starting
02:37:03 (28288): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A13_0.pdb
QB_A39_A13_0.xml
QB_A39_A13.inpcrd
QB_A39_A13_input.yaml
QB_A39_A13.pdb
QB_A39_A13.prmtop
QB_A39_A13_sys.xml
run.bat
run.sh
02:37:04 (28288): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:37:04 (28288): 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.
20:40:48 (16012): wrapper (7.9.26016): starting
20:40:48 (16012): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
00:23:29 (16012): C:/Windows/system32/cmd.exe exited; CPU time 13394.875000
00:23:29 (16012): 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: 239918114 bytes.
Dumping objects ->
{3849964} normal block at 0x0000027AB52C9440, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849953} normal block at 0x0000027AB52C9AD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849942} normal block at 0x0000027AB52C9C20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849931} normal block at 0x0000027AB52C99F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849920} normal block at 0x0000027AB52C9FA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849889} normal block at 0x0000027AB6E7AD00, 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) : {3849876} normal block at 0x0000027AB529DEA0, 8 bytes long.
 Data: <  '&#181;z   > 00 00 27 B5 7A 02 00 00 
{3848654} normal block at 0x0000027AB529D680, 8 bytes long.
 Data: <&#176;&#219;(&#181;z   > B0 DB 28 B5 7A 02 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x0000027AB5290E60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000027AB5292480, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x0000027AB52A6D20, 16 bytes long.
 Data: <&#184;p*&#181;z           > B8 70 2A B5 7A 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000027AB52A5E20, 16 bytes long.
 Data: < p*&#181;z           > 90 70 2A B5 7A 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000027AB529F980, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x0000027AB52A5EC0, 16 bytes long.
 Data: <hp*&#181;z           > 68 70 2A B5 7A 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000027AB52A6B90, 16 bytes long.
 Data: <@p*&#181;z           > 40 70 2A B5 7A 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000027AB52A6460, 16 bytes long.
 Data: < p*&#181;z           > 18 70 2A B5 7A 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000027AB52A6B40, 16 bytes long.
 Data: <&#240;o*&#181;z           > F0 6F 2A B5 7A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000027AB52A1C30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x0000027AB52A6230, 16 bytes long.
 Data: < .)&#181;z           > 08 2E 29 B5 7A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000027AB529FE00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x0000027AB52A6CD0, 16 bytes long.
 Data: <&#224;-)&#181;z           > E0 2D 29 B5 7A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000027AB52A61E0, 16 bytes long.
 Data: <&#184;-)&#181;z           > B8 2D 29 B5 7A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000027AB52A6AF0, 16 bytes long.
 Data: < -)&#181;z           > 90 2D 29 B5 7A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027AB52A60F0, 16 bytes long.
 Data: <h-)&#181;z           > 68 2D 29 B5 7A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000027AB52A6C30, 16 bytes long.
 Data: <@-)&#181;z           > 40 2D 29 B5 7A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000027AB52A69B0, 16 bytes long.
 Data: < -)&#181;z           > 18 2D 29 B5 7A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000027AB529FDA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x0000027AB52A6960, 16 bytes long.
 Data: <&#240;,)&#181;z           > F0 2C 29 B5 7A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027AB5292CF0, 320 bytes long.
 Data: <`i*&#181;z   &#160;&#253;)&#181;z   > 60 69 2A B5 7A 02 00 00 A0 FD 29 B5 7A 02 00 00 
{281} normal block at 0x0000027AB52A60A0, 16 bytes long.
 Data: <&#208;o*&#181;z           > D0 6F 2A B5 7A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027AB52A6AA0, 16 bytes long.
 Data: <&#168;o*&#181;z           > A8 6F 2A B5 7A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027AB52A0760, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x0000027AB52A6820, 16 bytes long.
 Data: < o*&#181;z           > 80 6F 2A B5 7A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027AB52A0280, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x0000027AB52A65F0, 16 bytes long.
 Data: <&#200;n*&#181;z           > C8 6E 2A B5 7A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027AB52A6050, 16 bytes long.
 Data: <&#160;n*&#181;z           > A0 6E 2A B5 7A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000027AB52A6500, 16 bytes long.
 Data: <xn*&#181;z           > 78 6E 2A B5 7A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027AB52A6320, 16 bytes long.
 Data: <Pn*&#181;z           > 50 6E 2A B5 7A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000027AB52A5F60, 16 bytes long.
 Data: <(n*&#181;z           > 28 6E 2A B5 7A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000027AB52A6C80, 16 bytes long.
 Data: < n*&#181;z           > 00 6E 2A B5 7A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000027AB52A5F10, 16 bytes long.
 Data: <P *&#181;z           > 50 1B 2A B5 7A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027AB52A1B50, 40 bytes long.
 Data: < _*&#181;z    &#173;&#231;&#182;z   > 10 5F 2A B5 7A 02 00 00 00 AD E7 B6 7A 02 00 00 
{267} normal block at 0x0000027AB52A5DD0, 16 bytes long.
 Data: <&#224;m*&#181;z           > E0 6D 2A B5 7A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027AB52A6370, 16 bytes long.
 Data: <&#184;m*&#181;z           > B8 6D 2A B5 7A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000027AB52A06A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x0000027AB52A6A00, 16 bytes long.
 Data: < m*&#181;z           > 90 6D 2A B5 7A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000027AB52A6D90, 992 bytes long.
 Data: < j*&#181;z   &#160; *&#181;z   > 00 6A 2A B5 7A 02 00 00 A0 06 2A B5 7A 02 00 00 
{99} normal block at 0x0000027AB52A0820, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x0000027AB529E210, 16 bytes long.
 Data: <&#192; *&#181;z           > C0 1B 2A B5 7A 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x0000027AB52A1BC0, 40 bytes long.
 Data: < &#226;)&#181;z     *&#181;z   > 10 E2 29 B5 7A 02 00 00 20 08 2A B5 7A 02 00 00 
{76} normal block at 0x0000027AB529DB80, 16 bytes long.
 Data: < &#234;&#229;&#178;&#246;           > 80 EA E5 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000027AB529E120, 16 bytes long.
 Data: <@&#233;&#229;&#178;&#246;           > 40 E9 E5 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000027AB529E0D0, 16 bytes long.
 Data: <&#248;W&#226;&#178;&#246;           > F8 57 E2 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000027AB529DCC0, 16 bytes long.
 Data: <&#216;W&#226;&#178;&#246;           > D8 57 E2 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000027AB529E260, 16 bytes long.
 Data: <P &#226;&#178;&#246;           > 50 04 E2 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000027AB529E530, 16 bytes long.
 Data: <0 &#226;&#178;&#246;           > 30 04 E2 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000027AB529DDB0, 16 bytes long.
 Data: <&#224; &#226;&#178;&#246;           > E0 02 E2 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000027AB529E350, 16 bytes long.
 Data: <  &#226;&#178;&#246;           > 10 04 E2 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000027AB529E4E0, 16 bytes long.
 Data: <p &#226;&#178;&#246;           > 70 04 E2 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000027AB529D900, 16 bytes long.
 Data: < &#192;&#224;&#178;&#246;           > 18 C0 E0 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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