Task 38623171

Name hif2a_2_A36_A24_r0_1-QUICO_ATM_OpenFF_NAGL_hif2a_2-4-6-RND2158_0
Workunit 31573826
Created 21 Apr 2026, 7:03:55 UTC
Sent 21 Apr 2026, 7:04:01 UTC
Report deadline 26 Apr 2026, 7:04:01 UTC
Received 22 Apr 2026, 22:30:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610949
Run time 6 hours 29 min 52 sec
CPU time 3 hours 8 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,322.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 473.15 MB
Peak swap size 9.55 GB
Peak disk usage 3.43 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
00:59:31 (41064): wrapper (7.9.26016): starting
00:59:31 (41064): 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
00:59:32 (41064): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:59:32 (41064): 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\1\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\1\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
07:28:28 (41064): C:/Windows/system32/cmd.exe exited; CPU time 11326.578125
07:28:28 (41064): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 462403895 bytes.
Dumping objects ->
{3835367} normal block at 0x000002C38136F910, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835356} normal block at 0x000002C38136FAD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835345} normal block at 0x000002C3813701D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835334} normal block at 0x000002C38136FB40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835323} normal block at 0x000002C3813706A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835292} normal block at 0x000002C381387E10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835279} normal block at 0x000002C381367D50, 8 bytes long.
 Data: <  3 &#195;   > 00 00 33 81 C3 02 00 00 
{3834065} normal block at 0x000002C3813679E0, 8 bytes long.
 Data: < &#222;4 &#195;   > 20 DE 34 81 C3 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002C381351130, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002C381352480, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000002C38136CE20, 16 bytes long.
 Data: < &#198;6 &#195;           > 98 C6 36 81 C3 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002C38136D640, 16 bytes long.
 Data: <p&#198;6 &#195;           > 70 C6 36 81 C3 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002C3813652C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000002C38136CAB0, 16 bytes long.
 Data: <H&#198;6 &#195;           > 48 C6 36 81 C3 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002C38136CCE0, 16 bytes long.
 Data: < &#198;6 &#195;           > 20 C6 36 81 C3 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002C38136D2D0, 16 bytes long.
 Data: < &#197;6 &#195;           > F8 C5 36 81 C3 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002C38136D370, 16 bytes long.
 Data: <&#208;&#197;6 &#195;           > D0 C5 36 81 C3 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002C381366E20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000002C38136CA60, 16 bytes long.
 Data: <X&#194;6 &#195;           > 58 C2 36 81 C3 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002C3813659E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000002C38136D230, 16 bytes long.
 Data: <0&#194;6 &#195;           > 30 C2 36 81 C3 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002C38136CF10, 16 bytes long.
 Data: < &#194;6 &#195;           > 08 C2 36 81 C3 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002C38136D5F0, 16 bytes long.
 Data: < &#193;6 &#195;           > E0 C1 36 81 C3 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002C38136D0A0, 16 bytes long.
 Data: <&#184;&#193;6 &#195;           > B8 C1 36 81 C3 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002C38136D690, 16 bytes long.
 Data: < &#193;6 &#195;           > 90 C1 36 81 C3 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002C38136D050, 16 bytes long.
 Data: <h&#193;6 &#195;           > 68 C1 36 81 C3 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002C3813656E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000002C38136CBF0, 16 bytes long.
 Data: <@&#193;6 &#195;           > 40 C1 36 81 C3 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002C38136C140, 320 bytes long.
 Data: < &#203;6 &#195;    V6 &#195;   > F0 CB 36 81 C3 02 00 00 E0 56 36 81 C3 02 00 00 
{278} normal block at 0x000002C38136D410, 16 bytes long.
 Data: <&#176;&#197;6 &#195;           > B0 C5 36 81 C3 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002C38136D5A0, 16 bytes long.
 Data: < &#197;6 &#195;           > 88 C5 36 81 C3 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002C381365020, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000002C38136D000, 16 bytes long.
 Data: <`&#197;6 &#195;           > 60 C5 36 81 C3 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002C381365980, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000002C38136D730, 16 bytes long.
 Data: <&#168;&#196;6 &#195;           > A8 C4 36 81 C3 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002C38136CBA0, 16 bytes long.
 Data: < &#196;6 &#195;           > 80 C4 36 81 C3 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002C38136D6E0, 16 bytes long.
 Data: <X&#196;6 &#195;           > 58 C4 36 81 C3 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002C3813678A0, 16 bytes long.
 Data: <0&#196;6 &#195;           > 30 C4 36 81 C3 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002C381368200, 16 bytes long.
 Data: < &#196;6 &#195;           > 08 C4 36 81 C3 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002C381367850, 16 bytes long.
 Data: < &#195;6 &#195;           > E0 C3 36 81 C3 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002C3813681B0, 16 bytes long.
 Data: <po6 &#195;           > 70 6F 36 81 C3 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002C381366F70, 40 bytes long.
 Data: <&#176; 6 &#195;    ~8 &#195;   > B0 81 36 81 C3 02 00 00 10 7E 38 81 C3 02 00 00 
{264} normal block at 0x000002C381368020, 16 bytes long.
 Data: <&#192;&#195;6 &#195;           > C0 C3 36 81 C3 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002C381367E40, 16 bytes long.
 Data: < &#195;6 &#195;           > 98 C3 36 81 C3 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002C381365E60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000002C381367FD0, 16 bytes long.
 Data: <p&#195;6 &#195;           > 70 C3 36 81 C3 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002C38136C370, 992 bytes long.
 Data: <&#208; 6 &#195;   `^6 &#195;   > D0 7F 36 81 C3 02 00 00 60 5E 36 81 C3 02 00 00 
{96} normal block at 0x000002C381365800, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000002C381367CB0, 16 bytes long.
 Data: < r6 &#195;           > 80 72 36 81 C3 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000002C381367280, 40 bytes long.
 Data: <&#176;|6 &#195;    X6 &#195;   > B0 7C 36 81 C3 02 00 00 00 58 36 81 C3 02 00 00 
{71} normal block at 0x000002C3813680C0, 16 bytes long.
 Data: <  K`            > 80 EA 4B 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002C3813682F0, 16 bytes long.
 Data: <@ K`            > 40 E9 4B 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002C381367C10, 16 bytes long.
 Data: < WH`            > F8 57 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002C381368110, 16 bytes long.
 Data: <&#216;WH`            > D8 57 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002C381367990, 16 bytes long.
 Data: <P H`            > 50 04 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002C381367A30, 16 bytes long.
 Data: <0 H`            > 30 04 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002C381368480, 16 bytes long.
 Data: <  H`            > E0 02 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002C381368250, 16 bytes long.
 Data: <  H`            > 10 04 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002C381367760, 16 bytes long.
 Data: <p H`            > 70 04 48 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002C381368610, 16 bytes long.
 Data: < &#192;F`            > 18 C0 46 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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