Task 38621467

Name hif2a_2_A35_A24_r0_1-QUICO_ATM_OpenFF_NAGL_hif2a_2-1-6-RND8353_0
Workunit 31572340
Created 20 Apr 2026, 9:42:37 UTC
Sent 20 Apr 2026, 9:42:38 UTC
Report deadline 25 Apr 2026, 9:42:38 UTC
Received 20 Apr 2026, 17:09:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632099
Run time 2 hours 2 min 43 sec
CPU time 2 hours 2 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,034.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 474.47 MB
Peak swap size 12.56 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
17:19:36 (2324): wrapper (7.9.26016): starting
17:19:36 (2324): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A35_A24_0.pdb
QB_A35_A24_0.xml
QB_A35_A24.inpcrd
QB_A35_A24_input.yaml
QB_A35_A24.pdb
QB_A35_A24.prmtop
QB_A35_A24_sys.xml
run.bat
run.sh
17:19:37 (2324): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:19:37 (2324): 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\6\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\6\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
19:16:10 (2324): C:/Windows/system32/cmd.exe exited; CPU time 7363.312500
19:16:10 (2324): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 86722053 bytes.
Dumping objects ->
{3835332} normal block at 0x000001C0024A0BC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835321} normal block at 0x000001C0024A11E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835310} normal block at 0x000001C0024A0DF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835299} normal block at 0x000001C0024A1640, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835288} normal block at 0x000001C0024A1100, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835257} normal block at 0x000001C00254D050, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x000001C0024B2AB0, 160 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) : {3835243} normal block at 0x000001C000926E10, 8 bytes long.
 Data: <  &#135; &#192;   > 00 00 87 00 C0 01 00 00 
{3834597} normal block at 0x000001C0024B21F0, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x000001C000926BE0, 8 bytes long.
 Data: <  _ &#192;   > 80 1B 5F 02 C0 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001C000932DC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001C000915EF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001C000934C10, 16 bytes long.
 Data: <H&#204;&#146; &#192;           > 48 CC 92 00 C0 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001C000934940, 16 bytes long.
 Data: < &#204;&#146; &#192;           > 20 CC 92 00 C0 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001C00092DC50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001C0009343A0, 16 bytes long.
 Data: <&#248;&#203;&#146; &#192;           > F8 CB 92 00 C0 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C0009348A0, 16 bytes long.
 Data: <&#208;&#203;&#146; &#192;           > D0 CB 92 00 C0 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C000934350, 16 bytes long.
 Data: <&#168;&#203;&#146; &#192;           > A8 CB 92 00 C0 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C000934A30, 16 bytes long.
 Data: < &#203;&#146; &#192;           > 80 CB 92 00 C0 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C00092D1C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001C000934530, 16 bytes long.
 Data: < ^&#145; &#192;           > 88 5E 91 00 C0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C00092E550, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001C000934030, 16 bytes long.
 Data: <`^&#145; &#192;           > 60 5E 91 00 C0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C000934080, 16 bytes long.
 Data: <8^&#145; &#192;           > 38 5E 91 00 C0 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C0009347B0, 16 bytes long.
 Data: < ^&#145; &#192;           > 10 5E 91 00 C0 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C000934300, 16 bytes long.
 Data: <&#232;]&#145; &#192;           > E8 5D 91 00 C0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C000933F90, 16 bytes long.
 Data: <&#192;]&#145; &#192;           > C0 5D 91 00 C0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C000934760, 16 bytes long.
 Data: < ]&#145; &#192;           > 98 5D 91 00 C0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C00092E1F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001C000934BC0, 16 bytes long.
 Data: <p]&#145; &#192;           > 70 5D 91 00 C0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C000915D70, 320 bytes long.
 Data: <&#192;K&#147; &#192;   &#240;&#225;&#146; &#192;   > C0 4B 93 00 C0 01 00 00 F0 E1 92 00 C0 01 00 00 
{279} normal block at 0x000001C0009342B0, 16 bytes long.
 Data: <`&#203;&#146; &#192;           > 60 CB 92 00 C0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C0009349E0, 16 bytes long.
 Data: <8&#203;&#146; &#192;           > 38 CB 92 00 C0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C00092DD10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001C000934620, 16 bytes long.
 Data: < &#203;&#146; &#192;           > 10 CB 92 00 C0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C00092E010, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001C0009345D0, 16 bytes long.
 Data: <X&#202;&#146; &#192;           > 58 CA 92 00 C0 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C000934B20, 16 bytes long.
 Data: <0&#202;&#146; &#192;           > 30 CA 92 00 C0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C0009348F0, 16 bytes long.
 Data: < &#202;&#146; &#192;           > 08 CA 92 00 C0 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C000934A80, 16 bytes long.
 Data: <&#224;&#201;&#146; &#192;           > E0 C9 92 00 C0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C000934490, 16 bytes long.
 Data: <&#184;&#201;&#146; &#192;           > B8 C9 92 00 C0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C000934670, 16 bytes long.
 Data: < &#201;&#146; &#192;           > 90 C9 92 00 C0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C000934B70, 16 bytes long.
 Data: < &#211;&#146; &#192;           > 10 D3 92 00 C0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C00092D310, 40 bytes long.
 Data: <pK&#147; &#192;   P&#208;T &#192;   > 70 4B 93 00 C0 01 00 00 50 D0 54 02 C0 01 00 00 
{265} normal block at 0x000001C0009341C0, 16 bytes long.
 Data: <p&#201;&#146; &#192;           > 70 C9 92 00 C0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C000934850, 16 bytes long.
 Data: <H&#201;&#146; &#192;           > 48 C9 92 00 C0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C00092E190, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001C000934260, 16 bytes long.
 Data: < &#201;&#146; &#192;           > 20 C9 92 00 C0 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C00092C920, 992 bytes long.
 Data: <`B&#147; &#192;    &#225;&#146; &#192;   > 60 42 93 00 C0 01 00 00 90 E1 92 00 C0 01 00 00 
{97} normal block at 0x000001C00092D950, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001C0009276D0, 16 bytes long.
 Data: <P&#209;&#146; &#192;           > 50 D1 92 00 C0 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001C00092D150, 40 bytes long.
 Data: <&#208;v&#146; &#192;   P&#217;&#146; &#192;   > D0 76 92 00 C0 01 00 00 50 D9 92 00 C0 01 00 00 
{74} normal block at 0x000001C0009273B0, 16 bytes long.
 Data: < &#234;&#178;]&#247;           > 80 EA B2 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001C000926DC0, 16 bytes long.
 Data: <@&#233;&#178;]&#247;           > 40 E9 B2 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001C000926EB0, 16 bytes long.
 Data: <&#248;W&#175;]&#247;           > F8 57 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001C000927950, 16 bytes long.
 Data: <&#216;W&#175;]&#247;           > D8 57 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C0009275E0, 16 bytes long.
 Data: <P &#175;]&#247;           > 50 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C000927630, 16 bytes long.
 Data: <0 &#175;]&#247;           > 30 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C000927220, 16 bytes long.
 Data: <&#224; &#175;]&#247;           > E0 02 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C000926D70, 16 bytes long.
 Data: <  &#175;]&#247;           > 10 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C000926B40, 16 bytes long.
 Data: <p &#175;]&#247;           > 70 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C000926B90, 16 bytes long.
 Data: < &#192;&#173;]&#247;           > 18 C0 AD 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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