Task 38617621

Name hif2a_A28_A34_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-3-6-RND4033_2
Workunit 31569048
Created 18 Apr 2026, 5:55:17 UTC
Sent 18 Apr 2026, 5:55:23 UTC
Report deadline 23 Apr 2026, 5:55:23 UTC
Received 18 Apr 2026, 12:52:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638078
Run time 1 hours 49 min 38 sec
CPU time 1 hours 48 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 51,079.20 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 492.68 MB
Peak swap size 9.66 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
13:03:10 (28868): wrapper (7.9.26016): starting
13:03:10 (28868): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A34_0.pdb
QB_A28_A34_0.xml
QB_A28_A34.inpcrd
QB_A28_A34_input.yaml
QB_A28_A34.pdb
QB_A28_A34.prmtop
QB_A28_A34_sys.xml
run.bat
run.sh
13:03:11 (28868): Library/usr/bin/tar.exe exited; CPU time 0.031250
13:03:11 (28868): 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 'D:\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 'D:\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
14:52:08 (28868): C:/Windows/system32/cmd.exe exited; CPU time 6487.812500
14:52:08 (28868): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 123168968 bytes.
Dumping objects ->
{3835462} normal block at 0x00000246E6F29A40, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835451} normal block at 0x00000246E51907A0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835440} normal block at 0x00000246E51900A0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835429} normal block at 0x00000246E5190730, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835418} normal block at 0x00000246E51906C0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835387} normal block at 0x00000246E6F35D00, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835376} normal block at 0x00000246E6F4C4E0, 85 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) : {3835373} normal block at 0x00000246E518D830, 8 bytes long.
 Data: <   &#229;F   > 00 00 11 E5 46 02 00 00 
{3834654} normal block at 0x00000246E6F4E1A0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x00000246E518D0B0, 8 bytes long.
 Data: <p&#216; &#229;F   > 70 D8 17 E5 46 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000246E5181C30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000246E517F440, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x00000246E5195D50, 16 bytes long.
 Data: <8f &#229;F           > 38 66 19 E5 46 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000246E5195580, 16 bytes long.
 Data: < f &#229;F           > 10 66 19 E5 46 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000246E5190B80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x00000246E5195760, 16 bytes long.
 Data: <&#232;e &#229;F           > E8 65 19 E5 46 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000246E5195D00, 16 bytes long.
 Data: <&#192;e &#229;F           > C0 65 19 E5 46 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000246E5196070, 16 bytes long.
 Data: < e &#229;F           > 98 65 19 E5 46 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000246E5195CB0, 16 bytes long.
 Data: <pe &#229;F           > 70 65 19 E5 46 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000246E5190490, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x00000246E5195800, 16 bytes long.
 Data: <&#248;  &#229;F           > F8 15 18 E5 46 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000246E5190F40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000246E51953F0, 16 bytes long.
 Data: <&#208;  &#229;F           > D0 15 18 E5 46 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000246E5195C60, 16 bytes long.
 Data: <&#168;  &#229;F           > A8 15 18 E5 46 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000246E5195C10, 16 bytes long.
 Data: <   &#229;F           > 80 15 18 E5 46 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000246E5195710, 16 bytes long.
 Data: <X  &#229;F           > 58 15 18 E5 46 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000246E5195E40, 16 bytes long.
 Data: <0  &#229;F           > 30 15 18 E5 46 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000246E5195620, 16 bytes long.
 Data: <   &#229;F           > 08 15 18 E5 46 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000246E5191300, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x00000246E5195BC0, 16 bytes long.
 Data: <&#224;  &#229;F           > E0 14 18 E5 46 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000246E51814E0, 320 bytes long.
 Data: <&#192;[ &#229;F      &#229;F   > C0 5B 19 E5 46 02 00 00 00 13 19 E5 46 02 00 00 
{277} normal block at 0x00000246E5195FD0, 16 bytes long.
 Data: <Pe &#229;F           > 50 65 19 E5 46 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000246E5195350, 16 bytes long.
 Data: <(e &#229;F           > 28 65 19 E5 46 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000246E51918A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000246E5195A30, 16 bytes long.
 Data: < e &#229;F           > 00 65 19 E5 46 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000246E5190B20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x00000246E51959E0, 16 bytes long.
 Data: <Hd &#229;F           > 48 64 19 E5 46 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000246E5195990, 16 bytes long.
 Data: < d &#229;F           > 20 64 19 E5 46 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000246E5195B70, 16 bytes long.
 Data: <&#248;c &#229;F           > F8 63 19 E5 46 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000246E5196250, 16 bytes long.
 Data: <&#208;c &#229;F           > D0 63 19 E5 46 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000246E51961B0, 16 bytes long.
 Data: <&#168;c &#229;F           > A8 63 19 E5 46 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000246E51958A0, 16 bytes long.
 Data: < c &#229;F           > 80 63 19 E5 46 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000246E5195DA0, 16 bytes long.
 Data: <&#176;  &#229;F           > B0 03 19 E5 46 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000246E51903B0, 40 bytes long.
 Data: <&#160;] &#229;F    ]&#243;&#230;F   > A0 5D 19 E5 46 02 00 00 00 5D F3 E6 46 02 00 00 
{263} normal block at 0x00000246E51955D0, 16 bytes long.
 Data: <`c &#229;F           > 60 63 19 E5 46 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000246E5195940, 16 bytes long.
 Data: <8c &#229;F           > 38 63 19 E5 46 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000246E5190A60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000246E5195B20, 16 bytes long.
 Data: < c &#229;F           > 10 63 19 E5 46 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000246E5196310, 992 bytes long.
 Data: < [ &#229;F   `  &#229;F   > 20 5B 19 E5 46 02 00 00 60 0A 19 E5 46 02 00 00 
{95} normal block at 0x00000246E5190A00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x00000246E518D970, 16 bytes long.
 Data: < &#228; &#229;F           > 90 E4 17 E5 46 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000246E517E490, 40 bytes long.
 Data: <p&#217; &#229;F      &#229;F   > 70 D9 18 E5 46 02 00 00 00 0A 19 E5 46 02 00 00 
{72} normal block at 0x00000246E518DB00, 16 bytes long.
 Data: < &#234;y &#246;           > 80 EA 79 00 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000246E518D010, 16 bytes long.
 Data: <@&#233;y &#246;           > 40 E9 79 00 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000246E518D1F0, 16 bytes long.
 Data: <&#248;Wv &#246;           > F8 57 76 00 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000246E518D060, 16 bytes long.
 Data: <&#216;Wv &#246;           > D8 57 76 00 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000246E518D4C0, 16 bytes long.
 Data: <P v &#246;           > 50 04 76 00 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000246E518D470, 16 bytes long.
 Data: <0 v &#246;           > 30 04 76 00 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000246E518D150, 16 bytes long.
 Data: <&#224; v &#246;           > E0 02 76 00 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000246E518D1A0, 16 bytes long.
 Data: <  v &#246;           > 10 04 76 00 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000246E518DB50, 16 bytes long.
 Data: <p v &#246;           > 70 04 76 00 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000246E518D100, 16 bytes long.
 Data: < &#192;t &#246;           > 18 C0 74 00 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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