Task 38624409

Name hif2a_2_A36_A24_r0_1-QUICO_ATM_OpenFF_NAGL_hif2a_2-5-6-RND2158_0
Workunit 31574802
Created 22 Apr 2026, 22:30:16 UTC
Sent 22 Apr 2026, 22:30:21 UTC
Report deadline 27 Apr 2026, 22:30:21 UTC
Received 23 Apr 2026, 7:41:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619022
Run time 4 hours 13 min 42 sec
CPU time 4 hours 13 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,334.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 452.78 MB
Peak swap size 6.61 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
20:02:42 (5288): wrapper (7.9.26016): starting
20:02:42 (5288): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A36_A24_0.pdb
QB_A36_A24_0.xml
QB_A36_A24.inpcrd
QB_A36_A24_input.yaml
QB_A36_A24.pdb
QB_A36_A24.prmtop
QB_A36_A24_sys.xml
run.bat
run.sh
20:02:43 (5288): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:02:43 (5288): 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
00:40:37 (5288): C:/Windows/system32/cmd.exe exited; CPU time 15222.265625
00:40:37 (5288): 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: 201874295 bytes.
Dumping objects ->
{3835310} normal block at 0x000001A0FB80C7A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835299} normal block at 0x000001A0F9C64DF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835288} normal block at 0x000001A0F9C64D80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835277} normal block at 0x000001A0F9C64D10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x000001A0F9C64BC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835235} normal block at 0x000001A0FB854DF0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x000001A0FB86F640, 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) : {3835221} normal block at 0x000001A0F9C5D540, 8 bytes long.
 Data: <  &#244;&#249;&#160;   > 00 00 F4 F9 A0 01 00 00 
{3834573} normal block at 0x000001A0FB86EE00, 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 0x000001A0F9C5D360, 8 bytes long.
 Data: <&#208;&#214;&#196;&#249;&#160;   > D0 D6 C4 F9 A0 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001A0F9C50FD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001A0F9C51C50, 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 0x000001A0F9C653E0, 16 bytes long.
 Data: <&#200;f&#198;&#249;&#160;           > C8 66 C6 F9 A0 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A0F9C65570, 16 bytes long.
 Data: <&#160;f&#198;&#249;&#160;           > A0 66 C6 F9 A0 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A0F9C614B0, 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 0x000001A0F9C66330, 16 bytes long.
 Data: <xf&#198;&#249;&#160;           > 78 66 C6 F9 A0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A0F9C65C00, 16 bytes long.
 Data: <Pf&#198;&#249;&#160;           > 50 66 C6 F9 A0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A0F9C65480, 16 bytes long.
 Data: <(f&#198;&#249;&#160;           > 28 66 C6 F9 A0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A0F9C662E0, 16 bytes long.
 Data: < f&#198;&#249;&#160;           > 00 66 C6 F9 A0 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A0F9C64990, 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 0x000001A0F9C65520, 16 bytes long.
 Data: <  &#197;&#249;&#160;           > 18 07 C5 F9 A0 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A0F9C60D90, 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 0x000001A0F9C65980, 16 bytes long.
 Data: <&#240; &#197;&#249;&#160;           > F0 06 C5 F9 A0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A0F9C661F0, 16 bytes long.
 Data: <&#200; &#197;&#249;&#160;           > C8 06 C5 F9 A0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A0F9C659D0, 16 bytes long.
 Data: <&#160; &#197;&#249;&#160;           > A0 06 C5 F9 A0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A0F9C661A0, 16 bytes long.
 Data: <x &#197;&#249;&#160;           > 78 06 C5 F9 A0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A0F9C65B10, 16 bytes long.
 Data: <P &#197;&#249;&#160;           > 50 06 C5 F9 A0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A0F9C65BB0, 16 bytes long.
 Data: <( &#197;&#249;&#160;           > 28 06 C5 F9 A0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A0F9C61390, 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 0x000001A0F9C65A70, 16 bytes long.
 Data: <  &#197;&#249;&#160;           > 00 06 C5 F9 A0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A0F9C50600, 320 bytes long.
 Data: <pZ&#198;&#249;&#160;     &#198;&#249;&#160;   > 70 5A C6 F9 A0 01 00 00 90 13 C6 F9 A0 01 00 00 
{275} normal block at 0x000001A0F9C66290, 16 bytes long.
 Data: <&#224;e&#198;&#249;&#160;           > E0 65 C6 F9 A0 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A0F9C66150, 16 bytes long.
 Data: <&#184;e&#198;&#249;&#160;           > B8 65 C6 F9 A0 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A0F9C61270, 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 0x000001A0F9C66060, 16 bytes long.
 Data: < e&#198;&#249;&#160;           > 90 65 C6 F9 A0 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A0F9C613F0, 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 0x000001A0F9C65610, 16 bytes long.
 Data: <&#216;d&#198;&#249;&#160;           > D8 64 C6 F9 A0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A0F9C65D40, 16 bytes long.
 Data: <&#176;d&#198;&#249;&#160;           > B0 64 C6 F9 A0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A0F9C65930, 16 bytes long.
 Data: < d&#198;&#249;&#160;           > 88 64 C6 F9 A0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A0F9C658E0, 16 bytes long.
 Data: <`d&#198;&#249;&#160;           > 60 64 C6 F9 A0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A0F9C660B0, 16 bytes long.
 Data: <8d&#198;&#249;&#160;           > 38 64 C6 F9 A0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A0F9C65890, 16 bytes long.
 Data: < d&#198;&#249;&#160;           > 10 64 C6 F9 A0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A0F9C65430, 16 bytes long.
 Data: < I&#198;&#249;&#160;           > 20 49 C6 F9 A0 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A0F9C64920, 40 bytes long.
 Data: <0T&#198;&#249;&#160;   &#240;M&#133;&#251;&#160;   > 30 54 C6 F9 A0 01 00 00 F0 4D 85 FB A0 01 00 00 
{261} normal block at 0x000001A0F9C65CF0, 16 bytes long.
 Data: <&#240;c&#198;&#249;&#160;           > F0 63 C6 F9 A0 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A0F9C66010, 16 bytes long.
 Data: <&#200;c&#198;&#249;&#160;           > C8 63 C6 F9 A0 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A0F9C60AF0, 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 0x000001A0F9C65700, 16 bytes long.
 Data: <&#160;c&#198;&#249;&#160;           > A0 63 C6 F9 A0 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001A0F9C663A0, 992 bytes long.
 Data: < W&#198;&#249;&#160;   &#240; &#198;&#249;&#160;   > 00 57 C6 F9 A0 01 00 00 F0 0A C6 F9 A0 01 00 00 
{93} normal block at 0x000001A0F9C60A30, 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 0x000001A0F9C5D4F0, 16 bytes long.
 Data: <&#160; &#198;&#249;&#160;           > A0 07 C6 F9 A0 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001A0F9C607A0, 40 bytes long.
 Data: <&#240;&#212;&#197;&#249;&#160;   0 &#198;&#249;&#160;   > F0 D4 C5 F9 A0 01 00 00 30 0A C6 F9 A0 01 00 00 
{70} normal block at 0x000001A0F9C5DA40, 16 bytes long.
 Data: < &#234;B&#211;&#247;           > 80 EA 42 D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A0F9C5D450, 16 bytes long.
 Data: <@&#233;B&#211;&#247;           > 40 E9 42 D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A0F9C5D7C0, 16 bytes long.
 Data: <&#248;W?&#211;&#247;           > F8 57 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A0F9C5DB80, 16 bytes long.
 Data: <&#216;W?&#211;&#247;           > D8 57 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A0F9C5D770, 16 bytes long.
 Data: <P ?&#211;&#247;           > 50 04 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A0F9C5D1D0, 16 bytes long.
 Data: <0 ?&#211;&#247;           > 30 04 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A0F9C5DC20, 16 bytes long.
 Data: <&#224; ?&#211;&#247;           > E0 02 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A0F9C5D6D0, 16 bytes long.
 Data: <  ?&#211;&#247;           > 10 04 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A0F9C5D0E0, 16 bytes long.
 Data: <p ?&#211;&#247;           > 70 04 3F D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A0F9C5DB30, 16 bytes long.
 Data: < &#192;=&#211;&#247;           > 18 C0 3D D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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