Task 38616061

Name hif2a_2_A28_A06_r0_4-QUICO_ATM_OpenFF_NAGL_hif2a_2-1-6-RND7539_1
Workunit 31568041
Created 17 Apr 2026, 18:18:32 UTC
Sent 17 Apr 2026, 18:18:43 UTC
Report deadline 22 Apr 2026, 18:18:43 UTC
Received 18 Apr 2026, 16:20:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652094
Run time 1 hours 38 min 29 sec
CPU time 1 hours 38 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,487.77 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 513.05 MB
Peak swap size 12.63 GB
Peak disk usage 3.73 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:43:21 (23348): wrapper (7.9.26016): starting
16:43:21 (23348): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A06_0.pdb
QB_A28_A06_0.xml
QB_A28_A06.inpcrd
QB_A28_A06_input.yaml
QB_A28_A06.pdb
QB_A28_A06.prmtop
QB_A28_A06_sys.xml
run.bat
run.sh
16:43:22 (23348): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:43:22 (23348): 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\1\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\1\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
18:19:50 (23348): C:/Windows/system32/cmd.exe exited; CPU time 5909.968750
18:19:50 (23348): 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: 121267788 bytes.
Dumping objects ->
{3839687} normal block at 0x00000212140D3C90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3839676} normal block at 0x00000212140D41D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3839665} normal block at 0x00000212140D4010, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3839654} normal block at 0x00000212140D3E50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3839643} normal block at 0x00000212140D3BB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3839612} normal block at 0x0000021215EDAEE0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3839601} normal block at 0x0000021215EEC860, 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) : {3839598} normal block at 0x00000212140CD790, 8 bytes long.
 Data: <  y     > 00 00 79 14 12 02 00 00 
{3838826} normal block at 0x0000021215EEC9A0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3838102} normal block at 0x00000212140CD420, 8 bytes long.
 Data: < H&#246;     > 20 48 F6 15 12 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000212140C1150, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000212140C2430, 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 0x00000212140D4B70, 16 bytes long.
 Data: < ]              > 08 5D 0D 14 12 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000212140D52F0, 16 bytes long.
 Data: <&#224;\              > E0 5C 0D 14 12 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000212140D0800, 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 0x00000212140D5070, 16 bytes long.
 Data: <&#184;\              > B8 5C 0D 14 12 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000212140D52A0, 16 bytes long.
 Data: < \              > 90 5C 0D 14 12 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000212140D47B0, 16 bytes long.
 Data: <h\              > 68 5C 0D 14 12 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000212140D4AD0, 16 bytes long.
 Data: <@\              > 40 5C 0D 14 12 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000212140BD030, 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 0x00000212140D4B20, 16 bytes long.
 Data: <&#216;               > D8 04 0C 14 12 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000212140D13A0, 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 0x00000212140D4BC0, 16 bytes long.
 Data: <&#176;               > B0 04 0C 14 12 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000212140D4760, 16 bytes long.
 Data: <                > 88 04 0C 14 12 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000212140D4850, 16 bytes long.
 Data: <`               > 60 04 0C 14 12 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000212140D4DA0, 16 bytes long.
 Data: <8               > 38 04 0C 14 12 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000212140D48F0, 16 bytes long.
 Data: <                > 10 04 0C 14 12 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000212140D5250, 16 bytes long.
 Data: <&#232;               > E8 03 0C 14 12 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000212140D07A0, 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 0x00000212140D5200, 16 bytes long.
 Data: <&#192;               > C0 03 0C 14 12 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000212140C03C0, 320 bytes long.
 Data: < R      &#160;       > 00 52 0D 14 12 02 00 00 A0 07 0D 14 12 02 00 00 
{273} normal block at 0x00000212140D4D50, 16 bytes long.
 Data: < \              > 20 5C 0D 14 12 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000212140D51B0, 16 bytes long.
 Data: <&#248;[              > F8 5B 0D 14 12 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000212140D0680, 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 0x00000212140D4710, 16 bytes long.
 Data: <&#208;[              > D0 5B 0D 14 12 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000212140D0F20, 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 0x00000212140D4EE0, 16 bytes long.
 Data: < [              > 18 5B 0D 14 12 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000212140D4620, 16 bytes long.
 Data: <&#240;Z              > F0 5A 0D 14 12 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000212140D5520, 16 bytes long.
 Data: <&#200;Z              > C8 5A 0D 14 12 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000212140D5160, 16 bytes long.
 Data: <&#160;Z              > A0 5A 0D 14 12 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000212140D46C0, 16 bytes long.
 Data: <xZ              > 78 5A 0D 14 12 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000212140D4670, 16 bytes long.
 Data: <PZ              > 50 5A 0D 14 12 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000212140D4990, 16 bytes long.
 Data: <                > 00 05 0D 14 12 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000212140D0500, 40 bytes long.
 Data: < I      &#224;&#174;&#237;     > 90 49 0D 14 12 02 00 00 E0 AE ED 15 12 02 00 00 
{259} normal block at 0x00000212140D5020, 16 bytes long.
 Data: <0Z              > 30 5A 0D 14 12 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000212140D4F80, 16 bytes long.
 Data: < Z              > 08 5A 0D 14 12 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000212140D0AA0, 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 0x00000212140D4FD0, 16 bytes long.
 Data: <&#224;Y              > E0 59 0D 14 12 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000212140D59E0, 992 bytes long.
 Data: <&#208;O      &#160;       > D0 4F 0D 14 12 02 00 00 A0 0A 0D 14 12 02 00 00 
{91} normal block at 0x00000212140D10A0, 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 0x00000212140CCF70, 16 bytes long.
 Data: <&#208;&#138;              > D0 8A 0B 14 12 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000212140B8AD0, 40 bytes long.
 Data: <p&#207;      &#160;       > 70 CF 0C 14 12 02 00 00 A0 10 0D 14 12 02 00 00 
{68} normal block at 0x00000212140CD920, 16 bytes long.
 Data: < &#234;&#187;9&#247;           > 80 EA BB 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000212140CD0B0, 16 bytes long.
 Data: <@&#233;&#187;9&#247;           > 40 E9 BB 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000212140CCF20, 16 bytes long.
 Data: <&#248;W&#184;9&#247;           > F8 57 B8 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000212140CCE80, 16 bytes long.
 Data: <&#216;W&#184;9&#247;           > D8 57 B8 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000212140CDD80, 16 bytes long.
 Data: <P &#184;9&#247;           > 50 04 B8 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000212140CD060, 16 bytes long.
 Data: <0 &#184;9&#247;           > 30 04 B8 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000212140CD880, 16 bytes long.
 Data: <&#224; &#184;9&#247;           > E0 02 B8 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000212140CDDD0, 16 bytes long.
 Data: <  &#184;9&#247;           > 10 04 B8 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000212140CD560, 16 bytes long.
 Data: <p &#184;9&#247;           > 70 04 B8 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000212140CD7E0, 16 bytes long.
 Data: < &#192;&#182;9&#247;           > 18 C0 B6 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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