Task 38641209

Name tnks2_A27_A01_r0_2-QUICO_ATM_OpenFF23_NAGL_tnks2-3-6-RND1181_1
Workunit 31588383
Created 2 May 2026, 9:36:11 UTC
Sent 2 May 2026, 9:36:33 UTC
Report deadline 7 May 2026, 9:36:33 UTC
Received 2 May 2026, 13:07:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 561721
Run time 3 hours 29 min 1 sec
CPU time 3 hours 27 min 34 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,148.69 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 559.02 MB
Peak swap size 17.26 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>7.16.20</core_client_version>
<![CDATA[
<stderr_txt>
11:39:58 (20224): wrapper (7.9.26016): starting
11:39:58 (20224): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A01_0.pdb
QB_A27_A01_0.xml
QB_A27_A01.inpcrd
QB_A27_A01_input.yaml
QB_A27_A01.pdb
QB_A27_A01.prmtop
QB_A27_A01_sys.xml
run.bat
run.sh
11:39:59 (20224): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:39:59 (20224): 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\44\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\44\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
15:06:24 (20224): C:/Windows/system32/cmd.exe exited; CPU time 12454.234375
15:06:24 (20224): 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: 209512479 bytes.
Dumping objects ->
{3835628} normal block at 0x000001706F8A8200, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835617} normal block at 0x000001706F8A8350, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835606} normal block at 0x000001706F8A7E80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835595} normal block at 0x000001706F8A78D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835584} normal block at 0x000001706F8A7A90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835553} normal block at 0x00000170716B4B80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x00000170716CD8D0, 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) : {3835539} normal block at 0x000001706F877960, 8 bytes long.
 Data: <   op   > 00 00 7F 6F 70 01 00 00 
{3834719} normal block at 0x00000170716CE1C0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x000001706F877FA0, 8 bytes long.
 Data: < 'qqp   > 90 27 71 71 70 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001706F883370, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001706F86A900, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001706F884630, 16 bytes long.
 Data: <hT op           > 68 54 88 6F 70 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001706F8841D0, 16 bytes long.
 Data: <@T op           > 40 54 88 6F 70 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001706F87CAC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001706F884B30, 16 bytes long.
 Data: < T op           > 18 54 88 6F 70 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001706F8844A0, 16 bytes long.
 Data: <&#240;S op           > F0 53 88 6F 70 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001706F8845E0, 16 bytes long.
 Data: <&#200;S op           > C8 53 88 6F 70 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001706F885030, 16 bytes long.
 Data: <&#160;S op           > A0 53 88 6F 70 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001706F87DF40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001706F884C70, 16 bytes long.
 Data: <&#168;]&#134;op           > A8 5D 86 6F 70 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001706F87C880, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001706F884310, 16 bytes long.
 Data: < ]&#134;op           > 80 5D 86 6F 70 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001706F884400, 16 bytes long.
 Data: <X]&#134;op           > 58 5D 86 6F 70 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001706F884770, 16 bytes long.
 Data: <0]&#134;op           > 30 5D 86 6F 70 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001706F884360, 16 bytes long.
 Data: < ]&#134;op           > 08 5D 86 6F 70 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001706F884180, 16 bytes long.
 Data: <&#224;\&#134;op           > E0 5C 86 6F 70 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001706F8846D0, 16 bytes long.
 Data: <&#184;\&#134;op           > B8 5C 86 6F 70 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001706F87D000, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001706F8842C0, 16 bytes long.
 Data: < \&#134;op           > 90 5C 86 6F 70 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001706F865C90, 320 bytes long.
 Data: <&#192;B op    &#208;&#135;op   > C0 42 88 6F 70 01 00 00 00 D0 87 6F 70 01 00 00 
{279} normal block at 0x000001706F884540, 16 bytes long.
 Data: < S op           > 80 53 88 6F 70 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001706F884FE0, 16 bytes long.
 Data: <XS op           > 58 53 88 6F 70 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001706F87C940, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001706F884AE0, 16 bytes long.
 Data: <0S op           > 30 53 88 6F 70 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001706F87CCA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001706F884E00, 16 bytes long.
 Data: <xR op           > 78 52 88 6F 70 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001706F884F90, 16 bytes long.
 Data: <PR op           > 50 52 88 6F 70 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001706F8849F0, 16 bytes long.
 Data: <(R op           > 28 52 88 6F 70 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001706F884900, 16 bytes long.
 Data: < R op           > 00 52 88 6F 70 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001706F884DB0, 16 bytes long.
 Data: <&#216;Q op           > D8 51 88 6F 70 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001706F8850D0, 16 bytes long.
 Data: <&#176;Q op           > B0 51 88 6F 70 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001706F8849A0, 16 bytes long.
 Data: <P&#219;&#135;op           > 50 DB 87 6F 70 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001706F87DB50, 40 bytes long.
 Data: <&#160;I op    Kkqp   > A0 49 88 6F 70 01 00 00 80 4B 6B 71 70 01 00 00 
{265} normal block at 0x000001706F8848B0, 16 bytes long.
 Data: < Q op           > 90 51 88 6F 70 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001706F884590, 16 bytes long.
 Data: <hQ op           > 68 51 88 6F 70 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001706F87C160, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001706F884EA0, 16 bytes long.
 Data: <@Q op           > 40 51 88 6F 70 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001706F885140, 992 bytes long.
 Data: <&#160;N op   `&#193;&#135;op   > A0 4E 88 6F 70 01 00 00 60 C1 87 6F 70 01 00 00 
{97} normal block at 0x000001706F87C460, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001706F878040, 16 bytes long.
 Data: <&#176;&#223;&#135;op           > B0 DF 87 6F 70 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001706F87DFB0, 40 bytes long.
 Data: <@ &#135;op   `&#196;&#135;op   > 40 80 87 6F 70 01 00 00 60 C4 87 6F 70 01 00 00 
{74} normal block at 0x000001706F8777D0, 16 bytes long.
 Data: < &#234;&#206;	&#247;           > 80 EA CE 09 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001706F877780, 16 bytes long.
 Data: <@&#233;&#206;	&#247;           > 40 E9 CE 09 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001706F877FF0, 16 bytes long.
 Data: <&#248;W&#203;	&#247;           > F8 57 CB 09 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001706F878220, 16 bytes long.
 Data: <&#216;W&#203;	&#247;           > D8 57 CB 09 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001706F877550, 16 bytes long.
 Data: <P &#203;	&#247;           > 50 04 CB 09 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001706F878310, 16 bytes long.
 Data: <0 &#203;	&#247;           > 30 04 CB 09 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001706F877CD0, 16 bytes long.
 Data: <&#224; &#203;	&#247;           > E0 02 CB 09 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001706F877F50, 16 bytes long.
 Data: <  &#203;	&#247;           > 10 04 CB 09 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001706F877A50, 16 bytes long.
 Data: <p &#203;	&#247;           > 70 04 CB 09 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001706F877F00, 16 bytes long.
 Data: < &#192;&#201;	&#247;           > 18 C0 C9 09 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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