Task 38609143

Name	hif2a_A12_A23_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a-3-6-RND8713_0
Workunit	31562271
Created	14 Apr 2026, 21:13:33 UTC
Sent	14 Apr 2026, 21:13:39 UTC
Report deadline	19 Apr 2026, 21:13:39 UTC
Received	17 Apr 2026, 1:21:13 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	623084
Run time	5 hours 30 min 40 sec
CPU time	5 hours 30 min 40 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	2,508.08 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	516.36 MB
Peak swap size	12.46 GB
Peak disk usage	2.89 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:50:59 (76760): wrapper (7.9.26016): starting
04:50:59 (76760): 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
04:51:00 (76760): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:51:00 (76760): 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
10:20:33 (76760): C:/Windows/system32/cmd.exe exited; CPU time 19840.546875
10:20:33 (76760): called boinc_finish(0)
0 bytes in 0 Free Blocks.
464 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: 326679611 bytes.
Dumping objects ->
{3835580} normal block at 0x0000025916F741B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835569} normal block at 0x0000025916F744C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835558} normal block at 0x0000025914E756F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835547} normal block at 0x0000025914E75680, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835536} normal block at 0x0000025914E75760, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835505} normal block at 0x0000025916F17B80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835494} normal block at 0x0000025916F2ECB0, 104 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) : {3835491} normal block at 0x0000025914E6DBE0, 8 bytes long.
 Data: <    Y   > 00 00 E0 14 59 02 00 00 
{3834777} normal block at 0x0000025916F2ED60, 104 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834085} normal block at 0x0000025914E6E180, 8 bytes long.
 Data: < <  Y   > 80 3C FA 16 59 02 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x0000025914E615B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000025914E62520, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x0000025914E76D30, 16 bytes long.
 Data: <Hs  Y           > 48 73 E7 14 59 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000025914E76740, 16 bytes long.
 Data: < s  Y           > 20 73 E7 14 59 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000025914E70200, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{300} normal block at 0x0000025914E766F0, 16 bytes long.
 Data: < r  Y           > F8 72 E7 14 59 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000025914E76420, 16 bytes long.
 Data: <&#208;r  Y           > D0 72 E7 14 59 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000025914E768D0, 16 bytes long.
 Data: <&#168;r  Y           > A8 72 E7 14 59 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000025914E76E70, 16 bytes long.
 Data: < r  Y           > 80 72 E7 14 59 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000025914E757D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x0000025914E76BF0, 16 bytes long.
 Data: <&#216;   Y           > D8 F8 E5 14 59 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025914E6FC60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x0000025914E76BA0, 16 bytes long.
 Data: <&#176;   Y           > B0 F8 E5 14 59 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025914E76240, 16 bytes long.
 Data: <    Y           > 88 F8 E5 14 59 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025914E76C40, 16 bytes long.
 Data: <`   Y           > 60 F8 E5 14 59 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025914E76B50, 16 bytes long.
 Data: <8   Y           > 38 F8 E5 14 59 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025914E76150, 16 bytes long.
 Data: <    Y           > 10 F8 E5 14 59 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025914E76A10, 16 bytes long.
 Data: <    Y           > E8 F7 E5 14 59 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025914E6FE40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x0000025914E760B0, 16 bytes long.
 Data: <&#192;   Y           > C0 F7 E5 14 59 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025914E5F7C0, 320 bytes long.
 Data: <&#176;`  Y   @   Y   > B0 60 E7 14 59 02 00 00 40 FE E6 14 59 02 00 00 
{283} normal block at 0x0000025914E76D80, 16 bytes long.
 Data: <`r  Y           > 60 72 E7 14 59 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025914E76FB0, 16 bytes long.
 Data: <8r  Y           > 38 72 E7 14 59 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025914E6FC00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x0000025914E76B00, 16 bytes long.
 Data: < r  Y           > 10 72 E7 14 59 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025914E701A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x0000025914E769C0, 16 bytes long.
 Data: <Xq  Y           > 58 71 E7 14 59 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025914E76CE0, 16 bytes long.
 Data: <0q  Y           > 30 71 E7 14 59 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025914E76F10, 16 bytes long.
 Data: < q  Y           > 08 71 E7 14 59 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025914E76880, 16 bytes long.
 Data: < p  Y           > E0 70 E7 14 59 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025914E76970, 16 bytes long.
 Data: <&#184;p  Y           > B8 70 E7 14 59 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025914E76060, 16 bytes long.
 Data: < p  Y           > 90 70 E7 14 59 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025914E76560, 16 bytes long.
 Data: <P[  Y           > 50 5B E7 14 59 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025914E75B50, 40 bytes long.
 Data: <`e  Y    {  Y   > 60 65 E7 14 59 02 00 00 80 7B F1 16 59 02 00 00 
{269} normal block at 0x0000025914E76F60, 16 bytes long.
 Data: <pp  Y           > 70 70 E7 14 59 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025914E76650, 16 bytes long.
 Data: <Hp  Y           > 48 70 E7 14 59 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025914E70500, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x0000025914E76290, 16 bytes long.
 Data: < p  Y           > 20 70 E7 14 59 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025914E77020, 992 bytes long.
 Data: < b  Y       Y   > 90 62 E7 14 59 02 00 00 00 05 E7 14 59 02 00 00 
{101} normal block at 0x0000025914E700E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x0000025914E6DD20, 16 bytes long.
 Data: <    Y           > 00 07 E6 14 59 02 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x0000025914E60700, 40 bytes long.
 Data: < &#221;  Y       Y   > 20 DD E6 14 59 02 00 00 E0 00 E7 14 59 02 00 00 
{76} normal block at 0x0000025914E6DB40, 16 bytes long.
 Data: <  v             > 80 EA 76 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000025914E6E540, 16 bytes long.
 Data: <@ v             > 40 E9 76 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000025914E6D9B0, 16 bytes long.
 Data: < Ws             > F8 57 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000025914E6DA00, 16 bytes long.
 Data: <&#216;Ws             > D8 57 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000025914E6DC80, 16 bytes long.
 Data: <P s             > 50 04 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000025914E6E4A0, 16 bytes long.
 Data: <0 s             > 30 04 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000025914E6DAA0, 16 bytes long.
 Data: <  s             > E0 02 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000025914E6D960, 16 bytes long.
 Data: <  s             > 10 04 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025914E6E0E0, 16 bytes long.
 Data: <p s             > 70 04 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025914E6E5E0, 16 bytes long.
 Data: < &#192;q             > 18 C0 71 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>