Task 38618602

Name hif2a_2_A14_A05_r0_2-QUICO_ATM_OpenFF_NAGL_hif2a_2-3-6-RND0583_2
Workunit 31569117
Created 18 Apr 2026, 14:06:22 UTC
Sent 18 Apr 2026, 14:06:26 UTC
Report deadline 23 Apr 2026, 14:06:26 UTC
Received 18 Apr 2026, 21:37:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628466
Run time 3 hours 47 min 27 sec
CPU time 2 hours 59 min 4 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 49,327.89 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 463.09 MB
Peak swap size 6.60 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
10:50:25 (5788): wrapper (7.9.26016): starting
10:50:25 (5788): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A05_0.pdb
QB_A14_A05_0.xml
QB_A14_A05.inpcrd
QB_A14_A05_input.yaml
QB_A14_A05.pdb
QB_A14_A05.prmtop
QB_A14_A05_sys.xml
run.bat
run.sh
10:50:27 (5788): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:50:27 (5788): 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
14:36:52 (5788): C:/Windows/system32/cmd.exe exited; CPU time 10744.390625
14:36:52 (5788): 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: 162921287 bytes.
Dumping objects ->
{3835635} normal block at 0x000001E230D4D060, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835624} normal block at 0x000001E22F074B00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835613} normal block at 0x000001E22F074A90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835602} normal block at 0x000001E22F074A20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835591} normal block at 0x000001E22F0749B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835560} normal block at 0x000001E230D955A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835549} normal block at 0x000001E230DAE1B0, 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) : {3835546} normal block at 0x000001E22F06DDA0, 8 bytes long.
 Data: <  N/&#226;   > 00 00 4E 2F E2 01 00 00 
{3834720} normal block at 0x000001E230DAE940, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001E22F06DB20, 8 bytes long.
 Data: < G&#223;0&#226;   > 80 47 DF 30 E2 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001E22F061510, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E22F061F60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001E22F075A40, 16 bytes long.
 Data: <&#232;f /&#226;           > E8 66 07 2F E2 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E22F076300, 16 bytes long.
 Data: <&#192;f /&#226;           > C0 66 07 2F E2 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E22F0715F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001E22F0759F0, 16 bytes long.
 Data: < f /&#226;           > 98 66 07 2F E2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E22F075C20, 16 bytes long.
 Data: <pf /&#226;           > 70 66 07 2F E2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E22F075BD0, 16 bytes long.
 Data: <Hf /&#226;           > 48 66 07 2F E2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E22F0759A0, 16 bytes long.
 Data: < f /&#226;           > 20 66 07 2F E2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E22F074D30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001E22F075900, 16 bytes long.
 Data: <X  /&#226;           > 58 07 06 2F E2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E22F0714D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001E22F075A90, 16 bytes long.
 Data: <0  /&#226;           > 30 07 06 2F E2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E22F0762B0, 16 bytes long.
 Data: <   /&#226;           > 08 07 06 2F E2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E22F076030, 16 bytes long.
 Data: <&#224;  /&#226;           > E0 06 06 2F E2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E22F075EA0, 16 bytes long.
 Data: <&#184;  /&#226;           > B8 06 06 2F E2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E22F0758B0, 16 bytes long.
 Data: <   /&#226;           > 90 06 06 2F E2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E22F075860, 16 bytes long.
 Data: <h  /&#226;           > 68 06 06 2F E2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E22F070AB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001E22F075FE0, 16 bytes long.
 Data: <@  /&#226;           > 40 06 06 2F E2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E22F060640, 320 bytes long.
 Data: <&#224;_ /&#226;   &#176;  /&#226;   > E0 5F 07 2F E2 01 00 00 B0 0A 07 2F E2 01 00 00 
{275} normal block at 0x000001E22F076210, 16 bytes long.
 Data: < f /&#226;           > 00 66 07 2F E2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E22F0754F0, 16 bytes long.
 Data: <&#216;e /&#226;           > D8 65 07 2F E2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E22F070ED0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001E22F076260, 16 bytes long.
 Data: <&#176;e /&#226;           > B0 65 07 2F E2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E22F071590, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001E22F075950, 16 bytes long.
 Data: <&#248;d /&#226;           > F8 64 07 2F E2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E22F0754A0, 16 bytes long.
 Data: <&#208;d /&#226;           > D0 64 07 2F E2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E22F075E50, 16 bytes long.
 Data: <&#168;d /&#226;           > A8 64 07 2F E2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E22F075450, 16 bytes long.
 Data: < d /&#226;           > 80 64 07 2F E2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E22F075F40, 16 bytes long.
 Data: <Xd /&#226;           > 58 64 07 2F E2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E22F0755E0, 16 bytes long.
 Data: <0d /&#226;           > 30 64 07 2F E2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E22F0761C0, 16 bytes long.
 Data: <pK /&#226;           > 70 4B 07 2F E2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E22F074B70, 40 bytes long.
 Data: <&#192;a /&#226;   &#160;U&#217;0&#226;   > C0 61 07 2F E2 01 00 00 A0 55 D9 30 E2 01 00 00 
{261} normal block at 0x000001E22F076170, 16 bytes long.
 Data: < d /&#226;           > 10 64 07 2F E2 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E22F075E00, 16 bytes long.
 Data: <&#232;c /&#226;           > E8 63 07 2F E2 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E22F070990, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001E22F075EF0, 16 bytes long.
 Data: <&#192;c /&#226;           > C0 63 07 2F E2 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E22F0763C0, 992 bytes long.
 Data: <&#240;^ /&#226;    	 /&#226;   > F0 5E 07 2F E2 01 00 00 90 09 07 2F E2 01 00 00 
{93} normal block at 0x000001E22F070F90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001E22F06D170, 16 bytes long.
 Data: < &#210; /&#226;           > 80 D2 05 2F E2 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001E22F05D280, 40 bytes long.
 Data: <p&#209; /&#226;      /&#226;   > 70 D1 06 2F E2 01 00 00 90 0F 07 2F E2 01 00 00 
{70} normal block at 0x000001E22F06D9E0, 16 bytes long.
 Data: < &#234;hf&#246;           > 80 EA 68 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E22F06D940, 16 bytes long.
 Data: <@&#233;hf&#246;           > 40 E9 68 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E22F06DAD0, 16 bytes long.
 Data: <&#248;Wef&#246;           > F8 57 65 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E22F06D5D0, 16 bytes long.
 Data: <&#216;Wef&#246;           > D8 57 65 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E22F06D8F0, 16 bytes long.
 Data: <P ef&#246;           > 50 04 65 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E22F06D620, 16 bytes long.
 Data: <0 ef&#246;           > 30 04 65 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E22F06DA80, 16 bytes long.
 Data: <&#224; ef&#246;           > E0 02 65 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E22F06DF30, 16 bytes long.
 Data: <  ef&#246;           > 10 04 65 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E22F06D800, 16 bytes long.
 Data: <p ef&#246;           > 70 04 65 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E22F06D300, 16 bytes long.
 Data: < &#192;cf&#246;           > 18 C0 63 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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