Task 38617470

Name hif2a_2_A02_A17_r0_4-QUICO_ATM_OpenFF_NAGL_hif2a_2-1-6-RND6616_2
Workunit 31568353
Created 18 Apr 2026, 4:35:22 UTC
Sent 18 Apr 2026, 4:35:29 UTC
Report deadline 23 Apr 2026, 4:35:29 UTC
Received 18 Apr 2026, 8:53:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627029
Run time 3 hours 9 min 7 sec
CPU time 3 hours 0 min 23 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,317.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 419.01 MB
Peak swap size 1.99 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
22:31:51 (9184): wrapper (7.9.26016): starting
22:31:51 (9184): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A17_0.pdb
QB_A02_A17_0.xml
QB_A02_A17.inpcrd
QB_A02_A17_input.yaml
QB_A02_A17.pdb
QB_A02_A17.prmtop
QB_A02_A17_sys.xml
run.bat
run.sh
22:32:22 (9184): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:32:22 (9184): 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
01:52:59 (9184): C:/Windows/system32/cmd.exe exited; CPU time 10823.750000
01:52:59 (9184): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 208275719 bytes.
Dumping objects ->
{3835277} normal block at 0x000001A170E70F20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x000001A170E71BD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835255} normal block at 0x000001A170E71540, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835244} normal block at 0x000001A170E71AF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x000001A170E71690, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835202} normal block at 0x000001A170F1D180, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835188} normal block at 0x000001A16F096980, 8 bytes long.
 Data: <   p&#161;   > 00 00 98 70 A1 01 00 00 
{3834045} normal block at 0x000001A16F096E30, 8 bytes long.
 Data: <&#208;| q&#161;   > D0 7C 00 71 A1 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001A16F0A0940, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A16F085FD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001A16F0A1F70, 16 bytes long.
 Data: <&#248;? o&#161;           > F8 3F 0A 6F A1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A16F0A1C50, 16 bytes long.
 Data: <&#208;? o&#161;           > D0 3F 0A 6F A1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A16F09DAA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001A16F0A1C00, 16 bytes long.
 Data: <&#168;? o&#161;           > A8 3F 0A 6F A1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A16F0A1B60, 16 bytes long.
 Data: < ? o&#161;           > 80 3F 0A 6F A1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A16F0A2150, 16 bytes long.
 Data: <X? o&#161;           > 58 3F 0A 6F A1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A16F0A1B10, 16 bytes long.
 Data: <0? o&#161;           > 30 3F 0A 6F A1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A16F09C870, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001A16F0A1AC0, 16 bytes long.
 Data: <h_ o&#161;           > 68 5F 08 6F A1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A16F09D8C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001A16F0A1A70, 16 bytes long.
 Data: <@_ o&#161;           > 40 5F 08 6F A1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A16F0A1980, 16 bytes long.
 Data: < _ o&#161;           > 18 5F 08 6F A1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A16F0A2600, 16 bytes long.
 Data: <&#240;^ o&#161;           > F0 5E 08 6F A1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A16F0A17F0, 16 bytes long.
 Data: <&#200;^ o&#161;           > C8 5E 08 6F A1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A16F0A2470, 16 bytes long.
 Data: <&#160;^ o&#161;           > A0 5E 08 6F A1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A16F0A1F20, 16 bytes long.
 Data: <x^ o&#161;           > 78 5E 08 6F A1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A16F09D020, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001A16F0A24C0, 16 bytes long.
 Data: <P^ o&#161;           > 50 5E 08 6F A1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A16F085E50, 320 bytes long.
 Data: <&#192;$ o&#161;    &#208;	o&#161;   > C0 24 0A 6F A1 01 00 00 20 D0 09 6F A1 01 00 00 
{273} normal block at 0x000001A16F0A1D90, 16 bytes long.
 Data: < ? o&#161;           > 10 3F 0A 6F A1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A16F0A2330, 16 bytes long.
 Data: <&#232;> o&#161;           > E8 3E 0A 6F A1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A16F09D500, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001A16F0A26A0, 16 bytes long.
 Data: <&#192;> o&#161;           > C0 3E 0A 6F A1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A16F09D260, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001A16F0A17A0, 16 bytes long.
 Data: < > o&#161;           > 08 3E 0A 6F A1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A16F0A1930, 16 bytes long.
 Data: <&#224;= o&#161;           > E0 3D 0A 6F A1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A16F0A1ED0, 16 bytes long.
 Data: <&#184;= o&#161;           > B8 3D 0A 6F A1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A16F0A1BB0, 16 bytes long.
 Data: < = o&#161;           > 90 3D 0A 6F A1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A16F0A18E0, 16 bytes long.
 Data: <h= o&#161;           > 68 3D 0A 6F A1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A16F0A1750, 16 bytes long.
 Data: <@= o&#161;           > 40 3D 0A 6F A1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A16F0A22E0, 16 bytes long.
 Data: < &#206;	o&#161;           > 20 CE 09 6F A1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A16F09CE20, 40 bytes long.
 Data: <&#224;" o&#161;    &#209;&#241;p&#161;   > E0 22 0A 6F A1 01 00 00 80 D1 F1 70 A1 01 00 00 
{259} normal block at 0x000001A16F0A1890, 16 bytes long.
 Data: < = o&#161;           > 20 3D 0A 6F A1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A16F0A1D40, 16 bytes long.
 Data: <&#248;< o&#161;           > F8 3C 0A 6F A1 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001A16F09DF20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001A16F0A1A20, 16 bytes long.
 Data: <&#208;< o&#161;           > D0 3C 0A 6F A1 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001A16F0A3CD0, 992 bytes long.
 Data: <   o&#161;    &#223;	o&#161;   > 20 1A 0A 6F A1 01 00 00 20 DF 09 6F A1 01 00 00 
{91} normal block at 0x000001A16F09DC80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001A16F096D40, 16 bytes long.
 Data: <&#192;&#201;	o&#161;           > C0 C9 09 6F A1 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001A16F09C9C0, 40 bytes long.
 Data: <@m	o&#161;    &#220;	o&#161;   > 40 6D 09 6F A1 01 00 00 80 DC 09 6F A1 01 00 00 
{66} normal block at 0x000001A16F096250, 16 bytes long.
 Data: < &#234; h&#246;           > 80 EA 0B 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A16F096200, 16 bytes long.
 Data: <@&#233; h&#246;           > 40 E9 0B 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A16F096390, 16 bytes long.
 Data: <&#248;W h&#246;           > F8 57 08 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A16F096750, 16 bytes long.
 Data: <&#216;W h&#246;           > D8 57 08 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A16F096890, 16 bytes long.
 Data: <P  h&#246;           > 50 04 08 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A16F096700, 16 bytes long.
 Data: <0  h&#246;           > 30 04 08 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A16F096DE0, 16 bytes long.
 Data: <&#224;  h&#246;           > E0 02 08 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001A16F0967F0, 16 bytes long.
 Data: <   h&#246;           > 10 04 08 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001A16F096B60, 16 bytes long.
 Data: <p  h&#246;           > 70 04 08 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001A16F096ED0, 16 bytes long.
 Data: < &#192; h&#246;           > 18 C0 06 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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