Task 38615422

Name hif2a_2_A39_A14_r0_2-QUICO_ATM_OpenFF_NAGL_hif2a_2-0-6-RND2679_0
Workunit 31567723
Created 17 Apr 2026, 16:49:58 UTC
Sent 17 Apr 2026, 17:09:32 UTC
Report deadline 22 Apr 2026, 17:09:32 UTC
Received 17 Apr 2026, 20:44:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627914
Run time 1 hours 48 min 45 sec
CPU time 1 hours 48 min 45 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 84,059.67 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 505.91 MB
Peak swap size 12.80 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:59:45 (3308): wrapper (7.9.26016): starting
14:59:45 (3308): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A14_0.pdb
QB_A39_A14_0.xml
QB_A39_A14.inpcrd
QB_A39_A14_input.yaml
QB_A39_A14.pdb
QB_A39_A14.prmtop
QB_A39_A14_sys.xml
run.bat
run.sh
14:59:46 (3308): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:59:46 (3308): 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
16:44:22 (3308): C:/Windows/system32/cmd.exe exited; CPU time 6525.062500
16:44:22 (3308): 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: 143021589 bytes.
Dumping objects ->
{3835629} normal block at 0x000002186EDA5E90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835618} normal block at 0x000002186EDA54F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835607} normal block at 0x000002186EDA5250, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835596} normal block at 0x000002186EDA5480, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835585} normal block at 0x000002186EDA53A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835554} normal block at 0x000002186ECCDF10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835543} normal block at 0x000002186ED2F0E0, 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) : {3835540} normal block at 0x000002186CFDE3A0, 8 bytes long.
 Data: <  &#245;l    > 00 00 F5 6C 18 02 00 00 
{3834735} normal block at 0x000002186ED2F500, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833977} normal block at 0x000002186CFDD9A0, 8 bytes long.
 Data: < &#229; m    > 90 E5 0B 6D 18 02 00 00 
..\zip\boinc_zip.cpp(122) : {320} normal block at 0x000002186CFD0D50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000002186CFD2250, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{304} normal block at 0x000002186CFE66E0, 16 bytes long.
 Data: <&#232;m&#254;l            > E8 6D FE 6C 18 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000002186CFE6640, 16 bytes long.
 Data: <&#192;m&#254;l            > C0 6D FE 6C 18 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000002186CFE0200, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{301} normal block at 0x000002186CFE5B50, 16 bytes long.
 Data: < m&#254;l            > 98 6D FE 6C 18 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002186CFE6550, 16 bytes long.
 Data: <pm&#254;l            > 70 6D FE 6C 18 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002186CFE6500, 16 bytes long.
 Data: <Hm&#254;l            > 48 6D FE 6C 18 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002186CFE6870, 16 bytes long.
 Data: < m&#254;l            > 20 6D FE 6C 18 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002186CFE4460, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{296} normal block at 0x000002186CFE64B0, 16 bytes long.
 Data: <&#248;&#245;&#252;l            > F8 F5 FC 6C 18 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002186CFDFF60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{294} normal block at 0x000002186CFE6460, 16 bytes long.
 Data: <&#208;&#245;&#252;l            > D0 F5 FC 6C 18 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002186CFE5CE0, 16 bytes long.
 Data: <&#168;&#245;&#252;l            > A8 F5 FC 6C 18 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002186CFE6410, 16 bytes long.
 Data: < &#245;&#252;l            > 80 F5 FC 6C 18 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002186CFE5DD0, 16 bytes long.
 Data: <X&#245;&#252;l            > 58 F5 FC 6C 18 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002186CFE63C0, 16 bytes long.
 Data: <0&#245;&#252;l            > 30 F5 FC 6C 18 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002186CFE6370, 16 bytes long.
 Data: < &#245;&#252;l            > 08 F5 FC 6C 18 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002186CFDFC00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{286} normal block at 0x000002186CFE5F60, 16 bytes long.
 Data: <&#224;&#244;&#252;l            > E0 F4 FC 6C 18 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002186CFCF4E0, 320 bytes long.
 Data: <`_&#254;l     &#252;&#253;l    > 60 5F FE 6C 18 02 00 00 00 FC FD 6C 18 02 00 00 
{284} normal block at 0x000002186CFE6190, 16 bytes long.
 Data: < m&#254;l            > 00 6D FE 6C 18 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002186CFE65F0, 16 bytes long.
 Data: <&#216;l&#254;l            > D8 6C FE 6C 18 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002186CFDFC60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{281} normal block at 0x000002186CFE60A0, 16 bytes long.
 Data: <&#176;l&#254;l            > B0 6C FE 6C 18 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002186CFDFF00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{279} normal block at 0x000002186CFE5D30, 16 bytes long.
 Data: <&#248;k&#254;l            > F8 6B FE 6C 18 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002186CFE6780, 16 bytes long.
 Data: <&#208;k&#254;l            > D0 6B FE 6C 18 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002186CFE6280, 16 bytes long.
 Data: <&#168;k&#254;l            > A8 6B FE 6C 18 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002186CFE6320, 16 bytes long.
 Data: < k&#254;l            > 80 6B FE 6C 18 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002186CFE6000, 16 bytes long.
 Data: <Xk&#254;l            > 58 6B FE 6C 18 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002186CFE5B00, 16 bytes long.
 Data: <0k&#254;l            > 30 6B FE 6C 18 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002186CFE62D0, 16 bytes long.
 Data: <&#240;C&#254;l            > F0 43 FE 6C 18 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002186CFE43F0, 40 bytes long.
 Data: <&#208;b&#254;l     &#223;&#204;n    > D0 62 FE 6C 18 02 00 00 10 DF CC 6E 18 02 00 00 
{270} normal block at 0x000002186CFE60F0, 16 bytes long.
 Data: < k&#254;l            > 10 6B FE 6C 18 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002186CFE6140, 16 bytes long.
 Data: <&#232;j&#254;l            > E8 6A FE 6C 18 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002186CFE0440, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{267} normal block at 0x000002186CFE5E20, 16 bytes long.
 Data: <&#192;j&#254;l            > C0 6A FE 6C 18 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002186CFE6AC0, 992 bytes long.
 Data: < ^&#254;l    @ &#254;l    > 20 5E FE 6C 18 02 00 00 40 04 FE 6C 18 02 00 00 
{102} normal block at 0x000002186CFDFA20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{101} normal block at 0x000002186CFDD900, 16 bytes long.
 Data: <p@&#254;l            > 70 40 FE 6C 18 02 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x000002186CFE4070, 40 bytes long.
 Data: < &#217;&#253;l     &#250;&#253;l    > 00 D9 FD 6C 18 02 00 00 20 FA FD 6C 18 02 00 00 
{79} normal block at 0x000002186CFDDBD0, 16 bytes long.
 Data: < &#234;&#203;&#202;&#247;           > 80 EA CB CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000002186CFDDCC0, 16 bytes long.
 Data: <@&#233;&#203;&#202;&#247;           > 40 E9 CB CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000002186CFDD770, 16 bytes long.
 Data: <&#248;W&#200;&#202;&#247;           > F8 57 C8 CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000002186CFDE210, 16 bytes long.
 Data: <&#216;W&#200;&#202;&#247;           > D8 57 C8 CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000002186CFDDC20, 16 bytes long.
 Data: <P &#200;&#202;&#247;           > 50 04 C8 CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002186CFDDD60, 16 bytes long.
 Data: <0 &#200;&#202;&#247;           > 30 04 C8 CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002186CFDDA40, 16 bytes long.
 Data: <&#224; &#200;&#202;&#247;           > E0 02 C8 CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002186CFDD540, 16 bytes long.
 Data: <  &#200;&#202;&#247;           > 10 04 C8 CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002186CFDDAE0, 16 bytes long.
 Data: <p &#200;&#202;&#247;           > 70 04 C8 CA F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002186CFDDD10, 16 bytes long.
 Data: < &#192;&#198;&#202;&#247;           > 18 C0 C6 CA F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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