Task 38609331

Name hif2a_A32_A17_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND7543_1
Workunit 31562401
Created 14 Apr 2026, 22:55:35 UTC
Sent 14 Apr 2026, 22:55:53 UTC
Report deadline 19 Apr 2026, 22:55:53 UTC
Received 15 Apr 2026, 16:29:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638078
Run time 1 hours 50 min 20 sec
CPU time 1 hours 40 min 31 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 500.48 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>
16:39:56 (2480): wrapper (7.9.26016): starting
16:39:56 (2480): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A17_0.pdb
QB_A32_A17_0.xml
QB_A32_A17.inpcrd
QB_A32_A17_input.yaml
QB_A32_A17.pdb
QB_A32_A17.prmtop
QB_A32_A17_sys.xml
run.bat
run.sh
16:39:57 (2480): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:39:57 (2480): 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
18:29:36 (2480): C:/Windows/system32/cmd.exe exited; CPU time 6031.953125
18:29:36 (2480): 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: 121697308 bytes.
Dumping objects ->
{3835462} normal block at 0x00000282396DA190, 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 0x00000282396B4EB0, 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 0x00000282396B51C0, 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 0x00000282396B50E0, 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 0x00000282396B4F90, 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 0x000002823B4FA800, 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 0x000002823B50D5C0, 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 0x00000282396ADBB0, 8 bytes long.
 Data: <  g9&#130;   > 00 00 67 39 82 02 00 00 
{3834654} normal block at 0x000002823B50D660, 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 0x00000282396AD930, 8 bytes long.
 Data: <p&#216;i9&#130;   > 70 D8 69 39 82 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000282396A0EE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000282396A1C30, 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 0x00000282396B64C0, 16 bytes long.
 Data: <Xhk9&#130;           > 58 68 6B 39 82 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000282396B5F20, 16 bytes long.
 Data: <0hk9&#130;           > 30 68 6B 39 82 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000282396B1290, 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 0x00000282396B5ED0, 16 bytes long.
 Data: < hk9&#130;           > 08 68 6B 39 82 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000282396B6290, 16 bytes long.
 Data: <&#224;gk9&#130;           > E0 67 6B 39 82 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000282396B5E30, 16 bytes long.
 Data: <&#184;gk9&#130;           > B8 67 6B 39 82 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000282396B6470, 16 bytes long.
 Data: < gk9&#130;           > 90 67 6B 39 82 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000282396B52A0, 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 0x00000282396B5700, 16 bytes long.
 Data: <&#168; j9&#130;           > A8 08 6A 39 82 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000282396B16B0, 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 0x00000282396B5660, 16 bytes long.
 Data: <  j9&#130;           > 80 08 6A 39 82 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000282396B5BB0, 16 bytes long.
 Data: <X j9&#130;           > 58 08 6A 39 82 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000282396B6420, 16 bytes long.
 Data: <0 j9&#130;           > 30 08 6A 39 82 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000282396B5930, 16 bytes long.
 Data: <  j9&#130;           > 08 08 6A 39 82 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000282396B5B60, 16 bytes long.
 Data: <&#224; j9&#130;           > E0 07 6A 39 82 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000282396B63D0, 16 bytes long.
 Data: <&#184; j9&#130;           > B8 07 6A 39 82 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000282396B14D0, 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 0x00000282396B5B10, 16 bytes long.
 Data: <  j9&#130;           > 90 07 6A 39 82 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000282396A0790, 320 bytes long.
 Data: < [k9&#130;   &#208; k9&#130;   > 10 5B 6B 39 82 02 00 00 D0 14 6B 39 82 02 00 00 
{277} normal block at 0x00000282396B6380, 16 bytes long.
 Data: <pgk9&#130;           > 70 67 6B 39 82 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000282396B5E80, 16 bytes long.
 Data: <Hgk9&#130;           > 48 67 6B 39 82 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000282396B1650, 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 0x00000282396B61A0, 16 bytes long.
 Data: < gk9&#130;           > 20 67 6B 39 82 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000282396B12F0, 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 0x00000282396B5FC0, 16 bytes long.
 Data: <hfk9&#130;           > 68 66 6B 39 82 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000282396B6150, 16 bytes long.
 Data: <@fk9&#130;           > 40 66 6B 39 82 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000282396B5DE0, 16 bytes long.
 Data: < fk9&#130;           > 18 66 6B 39 82 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000282396B5D90, 16 bytes long.
 Data: <&#240;ek9&#130;           > F0 65 6B 39 82 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000282396B5F70, 16 bytes long.
 Data: <&#200;ek9&#130;           > C8 65 6B 39 82 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000282396B5A70, 16 bytes long.
 Data: <&#160;ek9&#130;           > A0 65 6B 39 82 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000282396B56B0, 16 bytes long.
 Data: <PQk9&#130;           > 50 51 6B 39 82 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000282396B5150, 40 bytes long.
 Data: <&#176;Vk9&#130;    &#168;O;&#130;   > B0 56 6B 39 82 02 00 00 00 A8 4F 3B 82 02 00 00 
{263} normal block at 0x00000282396B6100, 16 bytes long.
 Data: < ek9&#130;           > 80 65 6B 39 82 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000282396B55C0, 16 bytes long.
 Data: <Xek9&#130;           > 58 65 6B 39 82 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000282396B15F0, 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 0x00000282396B5D40, 16 bytes long.
 Data: <0ek9&#130;           > 30 65 6B 39 82 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000282396B6530, 992 bytes long.
 Data: <@]k9&#130;   &#240; k9&#130;   > 40 5D 6B 39 82 02 00 00 F0 15 6B 39 82 02 00 00 
{95} normal block at 0x00000282396B18F0, 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 0x00000282396ADF20, 16 bytes long.
 Data: < &#228;i9&#130;           > 90 E4 69 39 82 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002823969E490, 40 bytes long.
 Data: < &#223;j9&#130;   &#240; k9&#130;   > 20 DF 6A 39 82 02 00 00 F0 18 6B 39 82 02 00 00 
{72} normal block at 0x00000282396ADA70, 16 bytes long.
 Data: < &#234; &#208;&#247;           > 80 EA 1E D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000282396ADC00, 16 bytes long.
 Data: <@&#233; &#208;&#247;           > 40 E9 1E D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000282396AD3E0, 16 bytes long.
 Data: <&#248;W &#208;&#247;           > F8 57 1B D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000282396ADFC0, 16 bytes long.
 Data: <&#216;W &#208;&#247;           > D8 57 1B D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000282396ADE80, 16 bytes long.
 Data: <P  &#208;&#247;           > 50 04 1B D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000282396ADF70, 16 bytes long.
 Data: <0  &#208;&#247;           > 30 04 1B D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000282396AD980, 16 bytes long.
 Data: <&#224;  &#208;&#247;           > E0 02 1B D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000282396AD390, 16 bytes long.
 Data: <   &#208;&#247;           > 10 04 1B D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000282396ADB60, 16 bytes long.
 Data: <p  &#208;&#247;           > 70 04 1B D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000282396AD200, 16 bytes long.
 Data: < &#192; &#208;&#247;           > 18 C0 19 D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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