Task 38642798

Name BACE_A07_A34_r0_4-QUICO_ATM_OpenFF23_NAGL_BACE-3-6-RND3502_0
Workunit 31589444
Created 7 May 2026, 2:58:59 UTC
Sent 7 May 2026, 2:59:04 UTC
Report deadline 12 May 2026, 2:59:04 UTC
Received 7 May 2026, 6:54:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648831
Run time 3 hours 46 min 49 sec
CPU time 3 hours 42 min 52 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.88 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 680.64 MB
Peak swap size 13.09 GB
Peak disk usage 3.04 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:57:00 (17724): wrapper (7.9.26016): starting
11:57:00 (17724): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A34_0.pdb
QB_A07_A34_0.xml
QB_A07_A34.inpcrd
QB_A07_A34_input.yaml
QB_A07_A34.pdb
QB_A07_A34.prmtop
QB_A07_A34_sys.xml
run.bat
run.sh
11:57:02 (17724): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:57:02 (17724): 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\28\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\28\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
15:42:05 (17724): C:/Windows/system32/cmd.exe exited; CPU time 13372.437500
15:42:05 (17724): 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: 230031287 bytes.
Dumping objects ->
{3835345} normal block at 0x000002002C920990, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835334} normal block at 0x000002002C920C30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835323} normal block at 0x000002002C9216B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835312} normal block at 0x000002002C920B50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835301} normal block at 0x000002002C921250, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835270} normal block at 0x000002002CA264A0, 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) : {3835257} normal block at 0x000002002A8B4DC0, 8 bytes long.
 Data: <   *    > 00 00 87 2A 00 02 00 00 
{3834065} normal block at 0x000002002A8B4870, 8 bytes long.
 Data: <&#192;  ,    > C0 E3 92 2C 00 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002002A89D020, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002002A8996B0, 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 0x000002002A8B41E0, 16 bytes long.
 Data: <HR *            > 48 52 8B 2A 00 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002002A8B4EB0, 16 bytes long.
 Data: < R *            > 20 52 8B 2A 00 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002002A8AFC70, 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 0x000002002A8B4AF0, 16 bytes long.
 Data: < Q *            > F8 51 8B 2A 00 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002002A8B48C0, 16 bytes long.
 Data: <&#208;Q *            > D0 51 8B 2A 00 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002002A8B4000, 16 bytes long.
 Data: <&#168;Q *            > A8 51 8B 2A 00 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002002A8B3FB0, 16 bytes long.
 Data: < Q *            > 80 51 8B 2A 00 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002002A8AE8C0, 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 0x000002002A8B4730, 16 bytes long.
 Data: < &#172; *            > 88 AC 89 2A 00 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002002A8B0870, 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 0x000002002A8B44B0, 16 bytes long.
 Data: <`&#172; *            > 60 AC 89 2A 00 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002002A8B4140, 16 bytes long.
 Data: <8&#172; *            > 38 AC 89 2A 00 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002002A8B46E0, 16 bytes long.
 Data: < &#172; *            > 10 AC 89 2A 00 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002002A8B4320, 16 bytes long.
 Data: < &#171; *            > E8 AB 89 2A 00 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002002A8B4A50, 16 bytes long.
 Data: <&#192;&#171; *            > C0 AB 89 2A 00 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002002A8B4690, 16 bytes long.
 Data: < &#171; *            > 98 AB 89 2A 00 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002002A8B0990, 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 0x000002002A8B4820, 16 bytes long.
 Data: <p&#171; *            > 70 AB 89 2A 00 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002002A89AB70, 320 bytes long.
 Data: < H *     	 *    > 20 48 8B 2A 00 02 00 00 90 09 8B 2A 00 02 00 00 
{278} normal block at 0x000002002A8B4050, 16 bytes long.
 Data: <`Q *            > 60 51 8B 2A 00 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002002A8B4550, 16 bytes long.
 Data: <8Q *            > 38 51 8B 2A 00 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002002A8B0510, 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 0x000002002A8B42D0, 16 bytes long.
 Data: < Q *            > 10 51 8B 2A 00 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002002A8B0810, 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 0x000002002A8B40F0, 16 bytes long.
 Data: <XP *            > 58 50 8B 2A 00 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002002A8B4280, 16 bytes long.
 Data: <0P *            > 30 50 8B 2A 00 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002002A8B4D70, 16 bytes long.
 Data: < P *            > 08 50 8B 2A 00 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002002A8B4D20, 16 bytes long.
 Data: < O *            > E0 4F 8B 2A 00 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002002A8B4460, 16 bytes long.
 Data: <&#184;O *            > B8 4F 8B 2A 00 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002002A8B4410, 16 bytes long.
 Data: < O *            > 90 4F 8B 2A 00 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002002A8B4C80, 16 bytes long.
 Data: <   *            > A0 E9 8A 2A 00 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002002A8AE9A0, 40 bytes long.
 Data: < L *     d&#162;,    > 80 4C 8B 2A 00 02 00 00 A0 64 A2 2C 00 02 00 00 
{264} normal block at 0x000002002A8B47D0, 16 bytes long.
 Data: <pO *            > 70 4F 8B 2A 00 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002002A8B3F60, 16 bytes long.
 Data: <HO *            > 48 4F 8B 2A 00 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002002A8B07B0, 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 0x000002002A8B4B90, 16 bytes long.
 Data: < O *            > 20 4F 8B 2A 00 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002002A8B4F20, 992 bytes long.
 Data: < K *    &#176;  *    > 90 4B 8B 2A 00 02 00 00 B0 07 8B 2A 00 02 00 00 
{96} normal block at 0x000002002A8AFAF0, 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 0x000002002A89BEF0, 16 bytes long.
 Data: <p  *            > 70 E7 8A 2A 00 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000002002A8AE770, 40 bytes long.
 Data: < &#190; *       *    > F0 BE 89 2A 00 02 00 00 F0 FA 8A 2A 00 02 00 00 
{71} normal block at 0x000002002A89BD10, 16 bytes long.
 Data: <  o+            > 80 EA 6F 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002002A89BCC0, 16 bytes long.
 Data: <@ o+            > 40 E9 6F 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002002A89BC70, 16 bytes long.
 Data: < Wl+            > F8 57 6C 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002002A89C5D0, 16 bytes long.
 Data: <&#216;Wl+            > D8 57 6C 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002002A89BF40, 16 bytes long.
 Data: <P l+            > 50 04 6C 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002002A89BBD0, 16 bytes long.
 Data: <0 l+            > 30 04 6C 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002002A89BE00, 16 bytes long.
 Data: <  l+            > E0 02 6C 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002002A89C120, 16 bytes long.
 Data: <  l+            > 10 04 6C 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002002A89BB80, 16 bytes long.
 Data: <p l+            > 70 04 6C 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002002A89BF90, 16 bytes long.
 Data: < &#192;j+            > 18 C0 6A 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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