Task 38620376

Name	hif2a_A03_A28_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-0-6-RND8318_1
Workunit	31560248
Created	19 Apr 2026, 8:05:54 UTC
Sent	19 Apr 2026, 8:05:58 UTC
Report deadline	24 Apr 2026, 8:05:58 UTC
Received	19 Apr 2026, 11:55:33 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	645105
Run time	1 hours 37 min 11 sec
CPU time	1 hours 37 min 11 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	44,616.49 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	524.14 MB
Peak swap size	8.16 GB
Peak disk usage	2.87 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:19:46 (536): wrapper (7.9.26016): starting
19:19:46 (536): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A28_0.pdb
QB_A03_A28_0.xml
QB_A03_A28.inpcrd
QB_A03_A28_input.yaml
QB_A03_A28.pdb
QB_A03_A28.prmtop
QB_A03_A28_sys.xml
run.bat
run.sh
19:19:47 (536): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:19:47 (536): 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
20:54:32 (536): C:/Windows/system32/cmd.exe exited; CPU time 5831.812500
20:54:32 (536): 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: 128391089 bytes.
Dumping objects ->
{3835599} normal block at 0x0000016B6591C7A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835588} normal block at 0x0000016B63904F80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835577} normal block at 0x0000016B63904EA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835566} normal block at 0x0000016B63905300, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x0000016B63904DC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835524} normal block at 0x0000016B65965F40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835513} normal block at 0x0000016B6597E870, 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) : {3835510} normal block at 0x0000016B638FDFD0, 8 bytes long.
 Data: <   ck   > 00 00 8B 63 6B 01 00 00 
{3834778} normal block at 0x0000016B6597ED40, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834065} normal block at 0x0000016B638FDEE0, 8 bytes long.
 Data: <&#192;I ek   > C0 49 9C 65 6B 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000016B638F0BB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000016B638F29D0, 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 0x0000016B639060E0, 16 bytes long.
 Data: <Hl ck           > 48 6C 90 63 6B 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000016B63906450, 16 bytes long.
 Data: < l ck           > 20 6C 90 63 6B 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000016B638FFAB0, 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 0x0000016B63906090, 16 bytes long.
 Data: < k ck           > F8 6B 90 63 6B 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000016B63906040, 16 bytes long.
 Data: <&#208;k ck           > D0 6B 90 63 6B 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000016B63905FF0, 16 bytes long.
 Data: <&#168;k ck           > A8 6B 90 63 6B 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000016B63905D20, 16 bytes long.
 Data: < k ck           > 80 6B 90 63 6B 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000016B63905060, 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 0x0000016B63905FA0, 16 bytes long.
 Data: <8  ck           > 38 F5 8E 63 6B 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000016B63900470, 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 0x0000016B63905C80, 16 bytes long.
 Data: <   ck           > 10 F5 8E 63 6B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000016B63906630, 16 bytes long.
 Data: <   ck           > E8 F4 8E 63 6B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000016B63905F00, 16 bytes long.
 Data: <&#192;  ck           > C0 F4 8E 63 6B 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000016B63905A00, 16 bytes long.
 Data: <   ck           > 98 F4 8E 63 6B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016B63906400, 16 bytes long.
 Data: <p  ck           > 70 F4 8E 63 6B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000016B63905EB0, 16 bytes long.
 Data: <H  ck           > 48 F4 8E 63 6B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000016B638FFF90, 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 0x0000016B639059B0, 16 bytes long.
 Data: <   ck           > 20 F4 8E 63 6B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000016B638EF420, 320 bytes long.
 Data: <&#176;Y ck      ck   > B0 59 90 63 6B 01 00 00 90 FF 8F 63 6B 01 00 00 
{278} normal block at 0x0000016B63905BE0, 16 bytes long.
 Data: <`k ck           > 60 6B 90 63 6B 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000016B63905B40, 16 bytes long.
 Data: <8k ck           > 38 6B 90 63 6B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000016B63900590, 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 0x0000016B63906180, 16 bytes long.
 Data: < k ck           > 10 6B 90 63 6B 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000016B638FFBD0, 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 0x0000016B63905C30, 16 bytes long.
 Data: <Xj ck           > 58 6A 90 63 6B 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000016B63905AA0, 16 bytes long.
 Data: <0j ck           > 30 6A 90 63 6B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000016B63905A50, 16 bytes long.
 Data: < j ck           > 08 6A 90 63 6B 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000016B63906360, 16 bytes long.
 Data: < i ck           > E0 69 90 63 6B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000016B63906540, 16 bytes long.
 Data: <&#184;i ck           > B8 69 90 63 6B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016B63905960, 16 bytes long.
 Data: < i ck           > 90 69 90 63 6B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000016B63906770, 16 bytes long.
 Data: <pS ck           > 70 53 90 63 6B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000016B63905370, 40 bytes long.
 Data: <pg ck   @_ ek   > 70 67 90 63 6B 01 00 00 40 5F 96 65 6B 01 00 00 
{264} normal block at 0x0000016B63905D70, 16 bytes long.
 Data: <pi ck           > 70 69 90 63 6B 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000016B63905F50, 16 bytes long.
 Data: <Hi ck           > 48 69 90 63 6B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000016B63900170, 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 0x0000016B63905AF0, 16 bytes long.
 Data: < i ck           > 20 69 90 63 6B 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000016B63906920, 992 bytes long.
 Data: < Z ck   p  ck   > F0 5A 90 63 6B 01 00 00 70 01 90 63 6B 01 00 00 
{96} normal block at 0x0000016B639002F0, 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 0x0000016B638FDC10, 16 bytes long.
 Data: <&#176;&#213; ck           > B0 D5 8E 63 6B 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000016B638ED5B0, 40 bytes long.
 Data: < &#220; ck      ck   > 10 DC 8F 63 6B 01 00 00 F0 02 90 63 6B 01 00 00 
{71} normal block at 0x0000016B638FDA80, 16 bytes long.
 Data: <  &#192;\            > 80 EA C0 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000016B638FDC60, 16 bytes long.
 Data: <@ &#192;\            > 40 E9 C0 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000016B638FE2A0, 16 bytes long.
 Data: < W&#189;\            > F8 57 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000016B638FD6C0, 16 bytes long.
 Data: <&#216;W&#189;\            > D8 57 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000016B638FDA30, 16 bytes long.
 Data: <P &#189;\            > 50 04 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000016B638FD990, 16 bytes long.
 Data: <0 &#189;\            > 30 04 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000016B638FD4E0, 16 bytes long.
 Data: <  &#189;\            > E0 02 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000016B638FD850, 16 bytes long.
 Data: <  &#189;\            > 10 04 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000016B638FD9E0, 16 bytes long.
 Data: <p &#189;\            > 70 04 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000016B638FDBC0, 16 bytes long.
 Data: < &#192;&#187;\            > 18 C0 BB 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>