Task 38623150

Name hif2a_2_A18_A08_r0_1-QUICO_ATM_OpenFF_NAGL_hif2a_2-4-6-RND4252_0
Workunit 31573806
Created 21 Apr 2026, 6:36:54 UTC
Sent 21 Apr 2026, 6:37:05 UTC
Report deadline 26 Apr 2026, 6:37:05 UTC
Received 22 Apr 2026, 15:42:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647027
Run time 5 hours 38 min 24 sec
CPU time 5 hours 38 min 1 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,814.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 432.97 MB
Peak swap size 12.48 GB
Peak disk usage 3.81 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
12:07:05 (31708): wrapper (7.9.26016): starting
12:07:05 (31708): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A08_0.pdb
QB_A18_A08_0.xml
QB_A18_A08.inpcrd
QB_A18_A08_input.yaml
QB_A18_A08.pdb
QB_A18_A08.prmtop
QB_A18_A08_sys.xml
run.bat
run.sh
12:07:07 (31708): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:07:07 (31708): 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\9\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\9\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
17:41:53 (31708): C:/Windows/system32/cmd.exe exited; CPU time 20281.078125
17:41:53 (31708): called boinc_finish(0)
0 bytes in 0 Free Blocks.
496 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: 246155845 bytes.
Dumping objects ->
{3835251} normal block at 0x000001EEF82F1560, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x000001EEF82F0AE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x000001EEF82F0A70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835218} normal block at 0x000001EEF82F13A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x000001EEF82F0A00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835176} normal block at 0x000001EEF83E3440, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x000001EEF84712E0, 120 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) : {3835162} normal block at 0x000001EEF6867C50, 8 bytes long.
 Data: <   &#248;&#238;   > 00 00 0F F8 EE 01 00 00 
{3834553} normal block at 0x000001EEF84713A0, 120 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000001EEF6867D90, 8 bytes long.
 Data: <p+D&#248;&#238;   > 70 2B 44 F8 EE 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001EEF6872120, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EEF685D730, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001EEF6873CA0, 16 bytes long.
 Data: < E&#135;&#246;&#238;           > 08 45 87 F6 EE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EEF6873AC0, 16 bytes long.
 Data: <&#224;D&#135;&#246;&#238;           > E0 44 87 F6 EE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EEF686E370, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001EEF6873A70, 16 bytes long.
 Data: <&#184;D&#135;&#246;&#238;           > B8 44 87 F6 EE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EEF6873340, 16 bytes long.
 Data: < D&#135;&#246;&#238;           > 90 44 87 F6 EE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EEF6873C50, 16 bytes long.
 Data: <hD&#135;&#246;&#238;           > 68 44 87 F6 EE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EEF68732F0, 16 bytes long.
 Data: <@D&#135;&#246;&#238;           > 40 44 87 F6 EE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EEF686D5A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001EEF6873C00, 16 bytes long.
 Data: <H\&#133;&#246;&#238;           > 48 5C 85 F6 EE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EEF686E550, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001EEF6873840, 16 bytes long.
 Data: < \&#133;&#246;&#238;           > 20 5C 85 F6 EE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EEF68737A0, 16 bytes long.
 Data: <&#248;[&#133;&#246;&#238;           > F8 5B 85 F6 EE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EEF6873700, 16 bytes long.
 Data: <&#208;[&#133;&#246;&#238;           > D0 5B 85 F6 EE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EEF6873390, 16 bytes long.
 Data: <&#168;[&#133;&#246;&#238;           > A8 5B 85 F6 EE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EEF6873B10, 16 bytes long.
 Data: < [&#133;&#246;&#238;           > 80 5B 85 F6 EE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EEF6873DE0, 16 bytes long.
 Data: <X[&#133;&#246;&#238;           > 58 5B 85 F6 EE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EEF686E250, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001EEF68737F0, 16 bytes long.
 Data: <0[&#133;&#246;&#238;           > 30 5B 85 F6 EE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EEF6855B30, 320 bytes long.
 Data: <&#240;7&#135;&#246;&#238;   P&#226;&#134;&#246;&#238;   > F0 37 87 F6 EE 01 00 00 50 E2 86 F6 EE 01 00 00 
{271} normal block at 0x000001EEF68732A0, 16 bytes long.
 Data: < D&#135;&#246;&#238;           > 20 44 87 F6 EE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EEF6873250, 16 bytes long.
 Data: <&#248;C&#135;&#246;&#238;           > F8 43 87 F6 EE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EEF686EA90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001EEF6873B60, 16 bytes long.
 Data: <&#208;C&#135;&#246;&#238;           > D0 43 87 F6 EE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EEF686E1F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001EEF6873610, 16 bytes long.
 Data: < C&#135;&#246;&#238;           > 18 43 87 F6 EE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EEF6873930, 16 bytes long.
 Data: <&#240;B&#135;&#246;&#238;           > F0 42 87 F6 EE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EEF6873750, 16 bytes long.
 Data: <&#200;B&#135;&#246;&#238;           > C8 42 87 F6 EE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EEF6873070, 16 bytes long.
 Data: <&#160;B&#135;&#246;&#238;           > A0 42 87 F6 EE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EEF6873570, 16 bytes long.
 Data: <xB&#135;&#246;&#238;           > 78 42 87 F6 EE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EEF68736B0, 16 bytes long.
 Data: <PB&#135;&#246;&#238;           > 50 42 87 F6 EE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EEF6873890, 16 bytes long.
 Data: <&#224;&#211;&#134;&#246;&#238;           > E0 D3 86 F6 EE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EEF686D3E0, 40 bytes long.
 Data: < 8&#135;&#246;&#238;   @4>&#248;&#238;   > 90 38 87 F6 EE 01 00 00 40 34 3E F8 EE 01 00 00 
{257} normal block at 0x000001EEF6873480, 16 bytes long.
 Data: <0B&#135;&#246;&#238;           > 30 42 87 F6 EE 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001EEF6873F20, 16 bytes long.
 Data: < B&#135;&#246;&#238;           > 08 42 87 F6 EE 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001EEF686E490, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001EEF68734D0, 16 bytes long.
 Data: <&#224;A&#135;&#246;&#238;           > E0 41 87 F6 EE 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001EEF68741E0, 992 bytes long.
 Data: <&#208;4&#135;&#246;&#238;    &#228;&#134;&#246;&#238;   > D0 34 87 F6 EE 01 00 00 90 E4 86 F6 EE 01 00 00 
{89} normal block at 0x000001EEF686E790, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001EEF6867C00, 16 bytes long.
 Data: < &#217;&#134;&#246;&#238;           > 90 D9 86 F6 EE 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001EEF686D990, 40 bytes long.
 Data: < |&#134;&#246;&#238;    &#231;&#134;&#246;&#238;   > 00 7C 86 F6 EE 01 00 00 90 E7 86 F6 EE 01 00 00 
{66} normal block at 0x000001EEF6867F20, 16 bytes long.
 Data: < &#234;&#201;%&#247;           > 80 EA C9 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EEF6867430, 16 bytes long.
 Data: <@&#233;&#201;%&#247;           > 40 E9 C9 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EEF6868150, 16 bytes long.
 Data: <&#248;W&#198;%&#247;           > F8 57 C6 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EEF6868100, 16 bytes long.
 Data: <&#216;W&#198;%&#247;           > D8 57 C6 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EEF68680B0, 16 bytes long.
 Data: <P &#198;%&#247;           > 50 04 C6 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EEF6867F70, 16 bytes long.
 Data: <0 &#198;%&#247;           > 30 04 C6 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EEF6867750, 16 bytes long.
 Data: <&#224; &#198;%&#247;           > E0 02 C6 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001EEF6867AC0, 16 bytes long.
 Data: <  &#198;%&#247;           > 10 04 C6 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001EEF6868060, 16 bytes long.
 Data: <p &#198;%&#247;           > 70 04 C6 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001EEF6867610, 16 bytes long.
 Data: < &#192;&#196;%&#247;           > 18 C0 C4 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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