Task 38619905

Name hif2a_2_A04_A40_r0_1-QUICO_ATM_OpenFF_NAGL_hif2a_2-3-6-RND2180_0
Workunit 31571201
Created 19 Apr 2026, 3:03:38 UTC
Sent 19 Apr 2026, 3:03:50 UTC
Report deadline 24 Apr 2026, 3:03:50 UTC
Received 19 Apr 2026, 8:19:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632099
Run time 2 hours 8 min 40 sec
CPU time 2 hours 8 min 40 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,034.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 468.79 MB
Peak swap size 12.56 GB
Peak disk usage 4.15 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
08:23:58 (20836): wrapper (7.9.26016): starting
08:23:58 (20836): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A40_0.pdb
QB_A04_A40_0.xml
QB_A04_A40.inpcrd
QB_A04_A40_input.yaml
QB_A04_A40.pdb
QB_A04_A40.prmtop
QB_A04_A40_sys.xml
run.bat
run.sh
08:23:59 (20836): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:23:59 (20836): 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\2\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\2\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
10:25:24 (20836): C:/Windows/system32/cmd.exe exited; CPU time 7720.781250
10:25:24 (20836): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 95853305 bytes.
Dumping objects ->
{3835332} normal block at 0x0000015ACCEC0AE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835321} normal block at 0x0000015ACCEC0D80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835310} normal block at 0x0000015ACCEC07D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835299} normal block at 0x0000015ACCEC0E60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835288} normal block at 0x0000015ACCEC1170, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835257} normal block at 0x0000015ACCF6E0C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x0000015ACCEE0C70, 160 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) : {3835243} normal block at 0x0000015ACB327CE0, 8 bytes long.
 Data: <  -&#203;Z   > 00 00 2D CB 5A 01 00 00 
{3834597} normal block at 0x0000015ACCEE0570, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x0000015ACB327AB0, 8 bytes long.
 Data: <p)@&#203;Z   > 70 29 40 CB 5A 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000015ACB3335B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000015ACB315EF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000015ACB334F50, 16 bytes long.
 Data: <XX3&#203;Z           > 58 58 33 CB 5A 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000015ACB334780, 16 bytes long.
 Data: <0X3&#203;Z           > 30 58 33 CB 5A 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000015ACB32DFF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000015ACB334730, 16 bytes long.
 Data: < X3&#203;Z           > 08 58 33 CB 5A 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000015ACB3346E0, 16 bytes long.
 Data: <&#224;W3&#203;Z           > E0 57 33 CB 5A 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000015ACB334690, 16 bytes long.
 Data: <&#184;W3&#203;Z           > B8 57 33 CB 5A 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000015ACB334C30, 16 bytes long.
 Data: < W3&#203;Z           > 90 57 33 CB 5A 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000015ACB32C3F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000015ACB334640, 16 bytes long.
 Data: < ^1&#203;Z           > 88 5E 31 CB 5A 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000015ACB32E7D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000015ACB334B40, 16 bytes long.
 Data: <`^1&#203;Z           > 60 5E 31 CB 5A 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000015ACB3343C0, 16 bytes long.
 Data: <8^1&#203;Z           > 38 5E 31 CB 5A 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000015ACB334BE0, 16 bytes long.
 Data: < ^1&#203;Z           > 10 5E 31 CB 5A 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000015ACB3345F0, 16 bytes long.
 Data: <&#232;]1&#203;Z           > E8 5D 31 CB 5A 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000015ACB3347D0, 16 bytes long.
 Data: <&#192;]1&#203;Z           > C0 5D 31 CB 5A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000015ACB334410, 16 bytes long.
 Data: < ]1&#203;Z           > 98 5D 31 CB 5A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000015ACB32E590, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000015ACB334DC0, 16 bytes long.
 Data: <p]1&#203;Z           > 70 5D 31 CB 5A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000015ACB315D70, 320 bytes long.
 Data: <&#192;M3&#203;Z    &#229;2&#203;Z   > C0 4D 33 CB 5A 01 00 00 90 E5 32 CB 5A 01 00 00 
{279} normal block at 0x0000015ACB335130, 16 bytes long.
 Data: <pW3&#203;Z           > 70 57 33 CB 5A 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000015ACB334960, 16 bytes long.
 Data: <HW3&#203;Z           > 48 57 33 CB 5A 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000015ACB32E350, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000015ACB334AF0, 16 bytes long.
 Data: < W3&#203;Z           > 20 57 33 CB 5A 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000015ACB32DCF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000015ACB3345A0, 16 bytes long.
 Data: <hV3&#203;Z           > 68 56 33 CB 5A 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000015ACB334A50, 16 bytes long.
 Data: <@V3&#203;Z           > 40 56 33 CB 5A 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000015ACB334D70, 16 bytes long.
 Data: < V3&#203;Z           > 18 56 33 CB 5A 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000015ACB334910, 16 bytes long.
 Data: <&#240;U3&#203;Z           > F0 55 33 CB 5A 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000015ACB335040, 16 bytes long.
 Data: <&#200;U3&#203;Z           > C8 55 33 CB 5A 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000015ACB334460, 16 bytes long.
 Data: <&#160;U3&#203;Z           > A0 55 33 CB 5A 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000015ACB3352C0, 16 bytes long.
 Data: < &#198;2&#203;Z           > 20 C6 32 CB 5A 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000015ACB32C620, 40 bytes long.
 Data: <&#192;R3&#203;Z   &#192;&#224;&#246;&#204;Z   > C0 52 33 CB 5A 01 00 00 C0 E0 F6 CC 5A 01 00 00 
{265} normal block at 0x0000015ACB334550, 16 bytes long.
 Data: < U3&#203;Z           > 80 55 33 CB 5A 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000015ACB334B90, 16 bytes long.
 Data: <XU3&#203;Z           > 58 55 33 CB 5A 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000015ACB32E470, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000015ACB335270, 16 bytes long.
 Data: <0U3&#203;Z           > 30 55 33 CB 5A 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000015ACB335530, 992 bytes long.
 Data: <pR3&#203;Z   p&#228;2&#203;Z   > 70 52 33 CB 5A 01 00 00 70 E4 32 CB 5A 01 00 00 
{97} normal block at 0x0000015ACB32E530, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000015ACB327A10, 16 bytes long.
 Data: < &#195;2&#203;Z           > 80 C3 32 CB 5A 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000015ACB32C380, 40 bytes long.
 Data: < z2&#203;Z   0&#229;2&#203;Z   > 10 7A 32 CB 5A 01 00 00 30 E5 32 CB 5A 01 00 00 
{74} normal block at 0x0000015ACB327C90, 16 bytes long.
 Data: < &#234;&#178;]&#247;           > 80 EA B2 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000015ACB328190, 16 bytes long.
 Data: <@&#233;&#178;]&#247;           > 40 E9 B2 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000015ACB328410, 16 bytes long.
 Data: <&#248;W&#175;]&#247;           > F8 57 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000015ACB328370, 16 bytes long.
 Data: <&#216;W&#175;]&#247;           > D8 57 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000015ACB328050, 16 bytes long.
 Data: <P &#175;]&#247;           > 50 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000015ACB3279C0, 16 bytes long.
 Data: <0 &#175;]&#247;           > 30 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000015ACB327880, 16 bytes long.
 Data: <&#224; &#175;]&#247;           > E0 02 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000015ACB327920, 16 bytes long.
 Data: <  &#175;]&#247;           > 10 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000015ACB327830, 16 bytes long.
 Data: <p &#175;]&#247;           > 70 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000015ACB3275B0, 16 bytes long.
 Data: < &#192;&#173;]&#247;           > 18 C0 AD 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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