Task 38619702

Name hif2a_2_A26_A16_r0_2-QUICO_ATM_OpenFF_NAGL_hif2a_2-4-6-RND1205_1
Workunit 31570937
Created 19 Apr 2026, 0:49:23 UTC
Sent 19 Apr 2026, 0:49:24 UTC
Report deadline 24 Apr 2026, 0:49:24 UTC
Received 19 Apr 2026, 6:16:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649774
Run time 2 hours 11 min 55 sec
CPU time 2 hours 6 min 52 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,852.78 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 456.39 MB
Peak swap size 6.50 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
22:04:17 (22332): wrapper (7.9.26016): starting
22:04:17 (22332): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A16_0.pdb
QB_A26_A16_0.xml
QB_A26_A16.inpcrd
QB_A26_A16_input.yaml
QB_A26_A16.pdb
QB_A26_A16.prmtop
QB_A26_A16_sys.xml
run.bat
run.sh
22:04:18 (22332): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:04:18 (22332): 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
00:15:55 (22332): C:/Windows/system32/cmd.exe exited; CPU time 7612.312500
00:15:55 (22332): 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: 103181355 bytes.
Dumping objects ->
{3835592} normal block at 0x000001EF4E25F8C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835581} normal block at 0x000001EF4C6B4F20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835570} normal block at 0x000001EF4C6B4EB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835559} normal block at 0x000001EF4C6B4E40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835548} normal block at 0x000001EF4C6B4DD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835517} normal block at 0x000001EF4E2DAC00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835506} normal block at 0x000001EF4E2EE2E0, 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) : {3835503} normal block at 0x000001EF4C6ACE80, 8 bytes long.
 Data: <  fL&#239;   > 00 00 66 4C EF 01 00 00 
{3834709} normal block at 0x000001EF4E2EE440, 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 0x000001EF4C6AD790, 8 bytes long.
 Data: <&#208;Q3N&#239;   > D0 51 33 4E EF 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001EF4C6A1650, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001EF4C69C520, 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 0x000001EF4C6B6190, 16 bytes long.
 Data: <&#248;gkL&#239;           > F8 67 6B 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EF4C6B59C0, 16 bytes long.
 Data: <&#208;gkL&#239;           > D0 67 6B 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EF4C6AF690, 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 0x000001EF4C6B5AB0, 16 bytes long.
 Data: <&#168;gkL&#239;           > A8 67 6B 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EF4C6B5BA0, 16 bytes long.
 Data: < gkL&#239;           > 80 67 6B 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EF4C6B6140, 16 bytes long.
 Data: <XgkL&#239;           > 58 67 6B 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EF4C6B5F10, 16 bytes long.
 Data: <0gkL&#239;           > 30 67 6B 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EF4C6B4900, 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 0x000001EF4C6B56F0, 16 bytes long.
 Data: <h&#255;iL&#239;           > 68 FF 69 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EF4C6AF270, 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 0x000001EF4C6B6050, 16 bytes long.
 Data: <@&#255;iL&#239;           > 40 FF 69 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EF4C6B5C40, 16 bytes long.
 Data: < &#255;iL&#239;           > 18 FF 69 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EF4C6B5DD0, 16 bytes long.
 Data: <&#240;&#254;iL&#239;           > F0 FE 69 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EF4C6B57E0, 16 bytes long.
 Data: <&#200;&#254;iL&#239;           > C8 FE 69 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EF4C6B56A0, 16 bytes long.
 Data: <&#160;&#254;iL&#239;           > A0 FE 69 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EF4C6B5650, 16 bytes long.
 Data: <x&#254;iL&#239;           > 78 FE 69 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EF4C6AF1B0, 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 0x000001EF4C6B5C90, 16 bytes long.
 Data: <P&#254;iL&#239;           > 50 FE 69 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EF4C69FE50, 320 bytes long.
 Data: < \kL&#239;   &#176;&#241;jL&#239;   > 90 5C 6B 4C EF 01 00 00 B0 F1 6A 4C EF 01 00 00 
{274} normal block at 0x000001EF4C6B6410, 16 bytes long.
 Data: < gkL&#239;           > 10 67 6B 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EF4C6B5EC0, 16 bytes long.
 Data: <&#232;fkL&#239;           > E8 66 6B 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EF4C6AF150, 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 0x000001EF4C6B5A60, 16 bytes long.
 Data: <&#192;fkL&#239;           > C0 66 6B 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EF4C6AF210, 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 0x000001EF4C6B5B50, 16 bytes long.
 Data: < fkL&#239;           > 08 66 6B 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EF4C6B5FB0, 16 bytes long.
 Data: <&#224;ekL&#239;           > E0 65 6B 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EF4C6B5F60, 16 bytes long.
 Data: <&#184;ekL&#239;           > B8 65 6B 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EF4C6B5D80, 16 bytes long.
 Data: < ekL&#239;           > 90 65 6B 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EF4C6B5880, 16 bytes long.
 Data: <hekL&#239;           > 68 65 6B 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EF4C6B6000, 16 bytes long.
 Data: <@ekL&#239;           > 40 65 6B 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EF4C6B60A0, 16 bytes long.
 Data: <&#192;JkL&#239;           > C0 4A 6B 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EF4C6B4AC0, 40 bytes long.
 Data: <&#160;`kL&#239;    &#172;-N&#239;   > A0 60 6B 4C EF 01 00 00 00 AC 2D 4E EF 01 00 00 
{260} normal block at 0x000001EF4C6B5D30, 16 bytes long.
 Data: < ekL&#239;           > 20 65 6B 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EF4C6B5600, 16 bytes long.
 Data: <&#248;dkL&#239;           > F8 64 6B 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EF4C6AF9F0, 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 0x000001EF4C6B55B0, 16 bytes long.
 Data: <&#208;dkL&#239;           > D0 64 6B 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001EF4C6B64D0, 992 bytes long.
 Data: <&#176;UkL&#239;   &#240;&#249;jL&#239;   > B0 55 6B 4C EF 01 00 00 F0 F9 6A 4C EF 01 00 00 
{92} normal block at 0x000001EF4C6AFF30, 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 0x000001EF4C6ADBA0, 16 bytes long.
 Data: <p&#251;iL&#239;           > 70 FB 69 4C EF 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001EF4C69FB70, 40 bytes long.
 Data: <&#160;&#219;jL&#239;   0&#255;jL&#239;   > A0 DB 6A 4C EF 01 00 00 30 FF 6A 4C EF 01 00 00 
{69} normal block at 0x000001EF4C6ADB50, 16 bytes long.
 Data: < &#234;&#233; &#246;           > 80 EA E9 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EF4C6AD740, 16 bytes long.
 Data: <@&#233;&#233; &#246;           > 40 E9 E9 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EF4C6AD4C0, 16 bytes long.
 Data: <&#248;W&#230; &#246;           > F8 57 E6 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EF4C6ADB00, 16 bytes long.
 Data: <&#216;W&#230; &#246;           > D8 57 E6 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EF4C6ACD40, 16 bytes long.
 Data: <P &#230; &#246;           > 50 04 E6 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EF4C6AD380, 16 bytes long.
 Data: <0 &#230; &#246;           > 30 04 E6 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EF4C6AD7E0, 16 bytes long.
 Data: <&#224; &#230; &#246;           > E0 02 E6 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EF4C6ADA10, 16 bytes long.
 Data: <  &#230; &#246;           > 10 04 E6 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EF4C6ADAB0, 16 bytes long.
 Data: <p &#230; &#246;           > 70 04 E6 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EF4C6ACD90, 16 bytes long.
 Data: < &#192;&#228; &#246;           > 18 C0 E4 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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