Task 38620166

Name hif2a_2_A12_A23_r0_3-QUICO_ATM_OpenFF_NAGL_hif2a_2-4-6-RND9840_1
Workunit 31571292
Created 19 Apr 2026, 6:08:18 UTC
Sent 19 Apr 2026, 6:08:23 UTC
Report deadline 24 Apr 2026, 6:08:23 UTC
Received 21 Apr 2026, 11:55:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647027
Run time 5 hours 30 min 13 sec
CPU time 5 hours 26 min 50 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 429.71 MB
Peak swap size 12.47 GB
Peak disk usage 4.10 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
08:28:13 (22328): wrapper (7.9.26016): starting
08:28:13 (22328): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A23_0.pdb
QB_A12_A23_0.xml
QB_A12_A23.inpcrd
QB_A12_A23_input.yaml
QB_A12_A23.pdb
QB_A12_A23.prmtop
QB_A12_A23_sys.xml
run.bat
run.sh
08:28:14 (22328): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:28:14 (22328): 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
13:54:58 (22328): C:/Windows/system32/cmd.exe exited; CPU time 19610.781250
13:54:58 (22328): 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: 240159441 bytes.
Dumping objects ->
{3835251} normal block at 0x000002BEC0BC13A0, 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 0x000002BEC0BC1560, 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 0x000002BEC0BC1090, 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 0x000002BEC0BC12C0, 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 0x000002BEC0BC14F0, 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 0x000002BEC0CB1D40, 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 0x000002BEC0D418E0, 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 0x000002BEBEFA8060, 8 bytes long.
 Data: <  &#160;&#192;&#190;   > 00 00 A0 C0 BE 02 00 00 
{3834553} normal block at 0x000002BEC0D41220, 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 0x000002BEBEFA7A70, 8 bytes long.
 Data: <p+&#209;&#192;&#190;   > 70 2B D1 C0 BE 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000002BEBEFB2120, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002BEBEF9D610, 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 0x000002BEBEFB3340, 16 bytes long.
 Data: < E&#251;&#190;&#190;           > 08 45 FB BE BE 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002BEBEFB37F0, 16 bytes long.
 Data: <&#224;D&#251;&#190;&#190;           > E0 44 FB BE BE 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002BEBEFADEF0, 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 0x000002BEBEFB3570, 16 bytes long.
 Data: <&#184;D&#251;&#190;&#190;           > B8 44 FB BE BE 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002BEBEFB3BB0, 16 bytes long.
 Data: < D&#251;&#190;&#190;           > 90 44 FB BE BE 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002BEBEFB3FC0, 16 bytes long.
 Data: <hD&#251;&#190;&#190;           > 68 44 FB BE BE 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002BEBEFB3520, 16 bytes long.
 Data: <@D&#251;&#190;&#190;           > 40 44 FB BE BE 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002BEBEFADA00, 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 0x000002BEBEFB3B60, 16 bytes long.
 Data: <H\&#249;&#190;&#190;           > 48 5C F9 BE BE 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002BEBEFADC50, 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 0x000002BEBEFB3F20, 16 bytes long.
 Data: < \&#249;&#190;&#190;           > 20 5C F9 BE BE 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002BEBEFB3110, 16 bytes long.
 Data: <&#248;[&#249;&#190;&#190;           > F8 5B F9 BE BE 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002BEBEFB3B10, 16 bytes long.
 Data: <&#208;[&#249;&#190;&#190;           > D0 5B F9 BE BE 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002BEBEFB3160, 16 bytes long.
 Data: <&#168;[&#249;&#190;&#190;           > A8 5B F9 BE BE 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002BEBEFB3200, 16 bytes long.
 Data: < [&#249;&#190;&#190;           > 80 5B F9 BE BE 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002BEBEFB3D90, 16 bytes long.
 Data: <X[&#249;&#190;&#190;           > 58 5B F9 BE BE 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002BEBEFAE6D0, 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 0x000002BEBEFB36B0, 16 bytes long.
 Data: <0[&#249;&#190;&#190;           > 30 5B F9 BE BE 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002BEBEF95B30, 320 bytes long.
 Data: <&#176;6&#251;&#190;&#190;   &#208;&#230;&#250;&#190;&#190;   > B0 36 FB BE BE 02 00 00 D0 E6 FA BE BE 02 00 00 
{271} normal block at 0x000002BEBEFB3250, 16 bytes long.
 Data: < D&#251;&#190;&#190;           > 20 44 FB BE BE 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002BEBEFB3CF0, 16 bytes long.
 Data: <&#248;C&#251;&#190;&#190;           > F8 43 FB BE BE 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002BEBEFAEAF0, 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 0x000002BEBEFB3070, 16 bytes long.
 Data: <&#208;C&#251;&#190;&#190;           > D0 43 FB BE BE 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002BEBEFAEA90, 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 0x000002BEBEFB3A70, 16 bytes long.
 Data: < C&#251;&#190;&#190;           > 18 43 FB BE BE 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002BEBEFB31B0, 16 bytes long.
 Data: <&#240;B&#251;&#190;&#190;           > F0 42 FB BE BE 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002BEBEFB32F0, 16 bytes long.
 Data: <&#200;B&#251;&#190;&#190;           > C8 42 FB BE BE 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002BEBEFB3AC0, 16 bytes long.
 Data: <&#160;B&#251;&#190;&#190;           > A0 42 FB BE BE 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002BEBEFB3E30, 16 bytes long.
 Data: <xB&#251;&#190;&#190;           > 78 42 FB BE BE 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002BEBEFB3C00, 16 bytes long.
 Data: <PB&#251;&#190;&#190;           > 50 42 FB BE BE 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002BEBEFB3750, 16 bytes long.
 Data: < &#217;&#250;&#190;&#190;           > 20 D9 FA BE BE 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002BEBEFAD920, 40 bytes long.
 Data: <P7&#251;&#190;&#190;   @ &#203;&#192;&#190;   > 50 37 FB BE BE 02 00 00 40 1D CB C0 BE 02 00 00 
{257} normal block at 0x000002BEBEFB39D0, 16 bytes long.
 Data: <0B&#251;&#190;&#190;           > 30 42 FB BE BE 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002BEBEFB3E80, 16 bytes long.
 Data: < B&#251;&#190;&#190;           > 08 42 FB BE BE 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002BEBEFAE7F0, 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 0x000002BEBEFB3700, 16 bytes long.
 Data: <&#224;A&#251;&#190;&#190;           > E0 41 FB BE BE 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002BEBEFB41E0, 992 bytes long.
 Data: < 7&#251;&#190;&#190;   &#240;&#231;&#250;&#190;&#190;   > 00 37 FB BE BE 02 00 00 F0 E7 FA BE BE 02 00 00 
{89} normal block at 0x000002BEBEFAE130, 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 0x000002BEBEFA7BB0, 16 bytes long.
 Data: <&#208;&#215;&#250;&#190;&#190;           > D0 D7 FA BE BE 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000002BEBEFAD7D0, 40 bytes long.
 Data: <&#176;{&#250;&#190;&#190;   0&#225;&#250;&#190;&#190;   > B0 7B FA BE BE 02 00 00 30 E1 FA BE BE 02 00 00 
{66} normal block at 0x000002BEBEFA7980, 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 0x000002BEBEFA7890, 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 0x000002BEBEFA7A20, 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 0x000002BEBEFA79D0, 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 0x000002BEBEFA7F20, 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 0x000002BEBEFA77A0, 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 0x000002BEBEFA8010, 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 0x000002BEBEFA7ED0, 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 0x000002BEBEFA7E80, 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 0x000002BEBEFA7F70, 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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