Task 38617927

Name hif2a_2_A27_A12_r0_3-QUICO_ATM_OpenFF_NAGL_hif2a_2-1-6-RND2961_1
Workunit 31569498
Created 18 Apr 2026, 8:33:33 UTC
Sent 18 Apr 2026, 8:33:39 UTC
Report deadline 23 Apr 2026, 8:33:39 UTC
Received 18 Apr 2026, 15:09:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 198644
Run time 5 hours 48 min 3 sec
CPU time 5 hours 48 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,610.77 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 480.68 MB
Peak swap size 12.61 GB
Peak disk usage 3.73 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
02:27:10 (2460): wrapper (7.9.26016): starting
02:27:10 (2460): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A12_0.pdb
QB_A27_A12_0.xml
QB_A27_A12.inpcrd
QB_A27_A12_input.yaml
QB_A27_A12.pdb
QB_A27_A12.prmtop
QB_A27_A12_sys.xml
run.bat
run.sh
02:27:11 (2460): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:27:11 (2460): 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\2\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\2\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
08:09:16 (2460): C:/Windows/system32/cmd.exe exited; CPU time 20883.187500
08:09:16 (2460): 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: 255280293 bytes.
Dumping objects ->
{3835314} normal block at 0x000001D49E1E6980, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835303} normal block at 0x000001D49E1E6E50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835292} normal block at 0x000001D49E1E6910, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835281} normal block at 0x000001D49E1E68A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835270} normal block at 0x000001D49E1E6EC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835239} normal block at 0x000001D49FE2B9D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x000001D49FE40E20, 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) : {3835225} normal block at 0x000001D49E1DF5F0, 8 bytes long.
 Data: <  &#210;&#159;&#212;   > 00 00 D2 9F D4 01 00 00 
{3834574} normal block at 0x000001D49FE40480, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001D49E1DFA50, 8 bytes long.
 Data: < &#215; &#158;&#212;   > 10 D7 1C 9E D4 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001D49E1D1790, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D49E1D2A50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001D49E1E7F40, 16 bytes long.
 Data: <(&#131; &#158;&#212;           > 28 83 1E 9E D4 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D49E1E7590, 16 bytes long.
 Data: < &#131; &#158;&#212;           > 00 83 1E 9E D4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D49E1E32D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001D49E1E7C70, 16 bytes long.
 Data: <&#216;&#130; &#158;&#212;           > D8 82 1E 9E D4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D49E1E7040, 16 bytes long.
 Data: <&#176;&#130; &#158;&#212;           > B0 82 1E 9E D4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D49E1E7540, 16 bytes long.
 Data: < &#130; &#158;&#212;           > 88 82 1E 9E D4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D49E1E7D10, 16 bytes long.
 Data: <`&#130; &#158;&#212;           > 60 82 1E 9E D4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D49E1E6A60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001D49E1E7D60, 16 bytes long.
 Data: <X  &#158;&#212;           > 58 01 1D 9E D4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D49E1E3750, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001D49E1E7900, 16 bytes long.
 Data: <0  &#158;&#212;           > 30 01 1D 9E D4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D49E1E79A0, 16 bytes long.
 Data: <   &#158;&#212;           > 08 01 1D 9E D4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D49E1E7B80, 16 bytes long.
 Data: <&#224;  &#158;&#212;           > E0 00 1D 9E D4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D49E1E7C20, 16 bytes long.
 Data: <&#184;  &#158;&#212;           > B8 00 1D 9E D4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D49E1E7770, 16 bytes long.
 Data: <   &#158;&#212;           > 90 00 1D 9E D4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D49E1E7EF0, 16 bytes long.
 Data: <h  &#158;&#212;           > 68 00 1D 9E D4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D49E1E36F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001D49E1E7F90, 16 bytes long.
 Data: <@  &#158;&#212;           > 40 00 1D 9E D4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D49E1D0040, 320 bytes long.
 Data: <   &#158;&#212;   &#240;6 &#158;&#212;   > 90 7F 1E 9E D4 01 00 00 F0 36 1E 9E D4 01 00 00 
{274} normal block at 0x000001D49E1E7360, 16 bytes long.
 Data: <@&#130; &#158;&#212;           > 40 82 1E 9E D4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D49E1E7810, 16 bytes long.
 Data: < &#130; &#158;&#212;           > 18 82 1E 9E D4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D49E1E2A90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001D49E1E7E00, 16 bytes long.
 Data: <&#240;  &#158;&#212;           > F0 81 1E 9E D4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D49E1E3090, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001D49E1E7310, 16 bytes long.
 Data: <8  &#158;&#212;           > 38 81 1E 9E D4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D49E1E72C0, 16 bytes long.
 Data: <   &#158;&#212;           > 10 81 1E 9E D4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D49E1E7DB0, 16 bytes long.
 Data: <&#232;  &#158;&#212;           > E8 80 1E 9E D4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D49E1E7B30, 16 bytes long.
 Data: <&#192;  &#158;&#212;           > C0 80 1E 9E D4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D49E1E74F0, 16 bytes long.
 Data: <   &#158;&#212;           > 98 80 1E 9E D4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D49E1E7950, 16 bytes long.
 Data: <p  &#158;&#212;           > 70 80 1E 9E D4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D49E1E7AE0, 16 bytes long.
 Data: <@k &#158;&#212;           > 40 6B 1E 9E D4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D49E1E6B40, 40 bytes long.
 Data: <&#224;z &#158;&#212;   &#208;&#185;&#226;&#159;&#212;   > E0 7A 1E 9E D4 01 00 00 D0 B9 E2 9F D4 01 00 00 
{260} normal block at 0x000001D49E1E7A90, 16 bytes long.
 Data: <P  &#158;&#212;           > 50 80 1E 9E D4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D49E1E70E0, 16 bytes long.
 Data: <(  &#158;&#212;           > 28 80 1E 9E D4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D49E1E3210, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001D49E1E7EA0, 16 bytes long.
 Data: <   &#158;&#212;           > 00 80 1E 9E D4 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D49E1E8000, 992 bytes long.
 Data: <&#160;~ &#158;&#212;    2 &#158;&#212;   > A0 7E 1E 9E D4 01 00 00 10 32 1E 9E D4 01 00 00 
{92} normal block at 0x000001D49E1E37B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001D49E1DFAF0, 16 bytes long.
 Data: <0&#227; &#158;&#212;           > 30 E3 1C 9E D4 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001D49E1CE330, 40 bytes long.
 Data: <&#240;&#250; &#158;&#212;   &#176;7 &#158;&#212;   > F0 FA 1D 9E D4 01 00 00 B0 37 1E 9E D4 01 00 00 
{69} normal block at 0x000001D49E1DF3C0, 16 bytes long.
 Data: < &#234;W&#210;&#247;           > 80 EA 57 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D49E1DF910, 16 bytes long.
 Data: <@&#233;W&#210;&#247;           > 40 E9 57 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D49E1DFA00, 16 bytes long.
 Data: <&#248;WT&#210;&#247;           > F8 57 54 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D49E1DF500, 16 bytes long.
 Data: <&#216;WT&#210;&#247;           > D8 57 54 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D49E1DF280, 16 bytes long.
 Data: <P T&#210;&#247;           > 50 04 54 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D49E1DF370, 16 bytes long.
 Data: <0 T&#210;&#247;           > 30 04 54 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D49E1DF7D0, 16 bytes long.
 Data: <&#224; T&#210;&#247;           > E0 02 54 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D49E1DF190, 16 bytes long.
 Data: <  T&#210;&#247;           > 10 04 54 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D49E1DF000, 16 bytes long.
 Data: <p T&#210;&#247;           > 70 04 54 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D49E1DFB40, 16 bytes long.
 Data: < &#192;R&#210;&#247;           > 18 C0 52 D2 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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