Task 38643963

Name shp2_A03_A13_r0_4-QUICO_ATM_GAFF2_NAGL_shp2-4-6-RND0202_0
Workunit 31589903
Created 7 May 2026, 23:58:11 UTC
Sent 7 May 2026, 23:58:21 UTC
Report deadline 12 May 2026, 23:58:21 UTC
Received 8 May 2026, 11:43:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625876
Run time 11 hours 44 min 57 sec
CPU time 11 hours 54 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,808.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 867.86 MB
Peak swap size 7.00 GB
Peak disk usage 3.23 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
02:19:24 (13220): wrapper (7.9.26016): starting
02:19:24 (13220): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A13_0.pdb
QB_A03_A13_0.xml
QB_A03_A13.inpcrd
QB_A03_A13_input.yaml
QB_A03_A13.pdb
QB_A03_A13.prmtop
QB_A03_A13_sys.xml
run.bat
run.sh
02:19:26 (13220): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:19:26 (13220): 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
13:42:37 (13220): C:/Windows/system32/cmd.exe exited; CPU time 42897.125000
13:42:37 (13220): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 720678993 bytes.
Dumping objects ->
{3835526} normal block at 0x000001DE06B31100, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835515} normal block at 0x000001DE06B30920, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835504} normal block at 0x000001DE06B307D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835493} normal block at 0x000001DE06B30E60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835482} normal block at 0x000001DE06B30D80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835451} normal block at 0x000001DE06C2E720, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835440} normal block at 0x000001DE0508D370, 200 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) : {3835437} normal block at 0x000001DE0508FB10, 8 bytes long.
 Data: <  A &#222;   > 00 00 41 05 DE 01 00 00 
{3834714} normal block at 0x000001DE0508C7C0, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833977} normal block at 0x000001DE0508F2F0, 8 bytes long.
 Data: <&#176;&#227;  &#222;   > B0 E3 07 05 DE 01 00 00 
..\zip\boinc_zip.cpp(122) : {320} normal block at 0x000001DE050830B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001DE050838A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{304} normal block at 0x000001DE05098CA0, 16 bytes long.
 Data: <X 	 &#222;           > 58 9D 09 05 DE 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001DE050992E0, 16 bytes long.
 Data: <0 	 &#222;           > 30 9D 09 05 DE 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001DE05091AF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{301} normal block at 0x000001DE050996F0, 16 bytes long.
 Data: <  	 &#222;           > 08 9D 09 05 DE 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001DE050995B0, 16 bytes long.
 Data: <&#224;&#156;	 &#222;           > E0 9C 09 05 DE 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001DE050998D0, 16 bytes long.
 Data: <&#184;&#156;	 &#222;           > B8 9C 09 05 DE 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001DE05098CF0, 16 bytes long.
 Data: < &#156;	 &#222;           > 90 9C 09 05 DE 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001DE05093F60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{296} normal block at 0x000001DE05099420, 16 bytes long.
 Data: <&#248;   &#222;           > F8 0D 08 05 DE 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DE05091FD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{294} normal block at 0x000001DE05099880, 16 bytes long.
 Data: <&#208;   &#222;           > D0 0D 08 05 DE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DE05098D90, 16 bytes long.
 Data: <&#168;   &#222;           > A8 0D 08 05 DE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DE05098BB0, 16 bytes long.
 Data: <    &#222;           > 80 0D 08 05 DE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DE050996A0, 16 bytes long.
 Data: <X   &#222;           > 58 0D 08 05 DE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DE05099830, 16 bytes long.
 Data: <0   &#222;           > 30 0D 08 05 DE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DE05098DE0, 16 bytes long.
 Data: <    &#222;           > 08 0D 08 05 DE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DE05092150, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{286} normal block at 0x000001DE05099920, 16 bytes long.
 Data: <&#224;   &#222;           > E0 0C 08 05 DE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DE05080CE0, 320 bytes long.
 Data: <  	 &#222;   P!	 &#222;   > 20 99 09 05 DE 01 00 00 50 21 09 05 DE 01 00 00 
{284} normal block at 0x000001DE05099380, 16 bytes long.
 Data: <p&#156;	 &#222;           > 70 9C 09 05 DE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DE05098B10, 16 bytes long.
 Data: <H&#156;	 &#222;           > 48 9C 09 05 DE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DE05091F10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{281} normal block at 0x000001DE05098A70, 16 bytes long.
 Data: < &#156;	 &#222;           > 20 9C 09 05 DE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DE05091E50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{279} normal block at 0x000001DE05099510, 16 bytes long.
 Data: <h&#155;	 &#222;           > 68 9B 09 05 DE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DE05098FC0, 16 bytes long.
 Data: <@&#155;	 &#222;           > 40 9B 09 05 DE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DE050994C0, 16 bytes long.
 Data: < &#155;	 &#222;           > 18 9B 09 05 DE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DE050997E0, 16 bytes long.
 Data: <&#240;&#154;	 &#222;           > F0 9A 09 05 DE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DE05099060, 16 bytes long.
 Data: <&#200;&#154;	 &#222;           > C8 9A 09 05 DE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DE05098AC0, 16 bytes long.
 Data: <&#160;&#154;	 &#222;           > A0 9A 09 05 DE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DE05098C00, 16 bytes long.
 Data: < B	 &#222;           > 00 42 09 05 DE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DE05094200, 40 bytes long.
 Data: < &#140;	 &#222;    &#231;&#194; &#222;   > 00 8C 09 05 DE 01 00 00 20 E7 C2 06 DE 01 00 00 
{270} normal block at 0x000001DE05098B60, 16 bytes long.
 Data: < &#154;	 &#222;           > 80 9A 09 05 DE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DE05098ED0, 16 bytes long.
 Data: <X&#154;	 &#222;           > 58 9A 09 05 DE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DE05092210, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{267} normal block at 0x000001DE050993D0, 16 bytes long.
 Data: <0&#154;	 &#222;           > 30 9A 09 05 DE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DE05099A30, 992 bytes long.
 Data: <&#208;&#147;	 &#222;    "	 &#222;   > D0 93 09 05 DE 01 00 00 10 22 09 05 DE 01 00 00 
{102} normal block at 0x000001DE050919D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{101} normal block at 0x000001DE0508F890, 16 bytes long.
 Data: < >	 &#222;           > 10 3E 09 05 DE 01 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x000001DE05093E10, 40 bytes long.
 Data: < &#248;  &#222;   &#208; 	 &#222;   > 90 F8 08 05 DE 01 00 00 D0 19 09 05 DE 01 00 00 
{79} normal block at 0x000001DE0508F020, 16 bytes long.
 Data: < &#234;  &#247;           > 80 EA 0F 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001DE0508F8E0, 16 bytes long.
 Data: <@&#233;  &#247;           > 40 E9 0F 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001DE0508FAC0, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 0C 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001DE0508F520, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 0C 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001DE0508FA70, 16 bytes long.
 Data: <P   &#247;           > 50 04 0C 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001DE0508FD90, 16 bytes long.
 Data: <0   &#247;           > 30 04 0C 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001DE0508F610, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 0C 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001DE0508F070, 16 bytes long.
 Data: <    &#247;           > 10 04 0C 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001DE0508F930, 16 bytes long.
 Data: <p   &#247;           > 70 04 0C 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001DE0508F1B0, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 0A 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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