Task 38613240

Name	p38_A04_A01_r0_1-QUICO_ATM_OpenFF_p38-5-6-RND3329_0
Workunit	31565757
Created	16 Apr 2026, 17:34:46 UTC
Sent	16 Apr 2026, 17:34:51 UTC
Report deadline	21 Apr 2026, 17:34:51 UTC
Received	16 Apr 2026, 23:41:43 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	645105
Run time	3 hours 6 min 42 sec
CPU time	3 hours 6 min 42 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	753.90 MB
Peak swap size	8.53 GB
Peak disk usage	3.08 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
05:37:12 (18532): wrapper (7.9.26016): starting
05:37:12 (18532): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A01_0.pdb
QB_A04_A01_0.xml
QB_A04_A01.inpcrd
QB_A04_A01_input.yaml
QB_A04_A01.pdb
QB_A04_A01.prmtop
QB_A04_A01_sys.xml
run.bat
run.sh
05:37:13 (18532): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:37:13 (18532): 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
08:40:09 (18532): C:/Windows/system32/cmd.exe exited; CPU time 11202.750000
08:40:09 (18532): 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: 214627695 bytes.
Dumping objects ->
{3835599} normal block at 0x000001E8599CC730, 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 0x000001E857914E40, 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 0x000001E857914DD0, 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 0x000001E857915460, 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 0x000001E8579153F0, 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 0x000001E859A15D40, 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 0x000001E859A2E710, 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 0x000001E85790DB30, 8 bytes long.
 Data: <   W    > 00 00 8D 57 E8 01 00 00 
{3834778} normal block at 0x000001E859A2EBE0, 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 0x000001E85790E1C0, 8 bytes long.
 Data: <&#192;I&#167;Y    > C0 49 A7 59 E8 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001E857901980, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001E857902200, 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 0x000001E857916460, 16 bytes long.
 Data: <Xl W            > 58 6C 91 57 E8 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E857916780, 16 bytes long.
 Data: <0l W            > 30 6C 91 57 E8 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E85790F760, 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 0x000001E8579159C0, 16 bytes long.
 Data: < l W            > 08 6C 91 57 E8 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E8579160A0, 16 bytes long.
 Data: < k W            > E0 6B 91 57 E8 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E857916410, 16 bytes long.
 Data: <&#184;k W            > B8 6B 91 57 E8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E857916320, 16 bytes long.
 Data: < k W            > 90 6B 91 57 E8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E8579152A0, 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 0x000001E857916690, 16 bytes long.
 Data: <H  W            > 48 F5 8F 57 E8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E857910420, 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 0x000001E857915A60, 16 bytes long.
 Data: <   W            > 20 F5 8F 57 E8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E8579165A0, 16 bytes long.
 Data: <   W            > F8 F4 8F 57 E8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E857916730, 16 bytes long.
 Data: <&#208;  W            > D0 F4 8F 57 E8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E857916870, 16 bytes long.
 Data: <&#168;  W            > A8 F4 8F 57 E8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E857915D30, 16 bytes long.
 Data: <   W            > 80 F4 8F 57 E8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E857915FB0, 16 bytes long.
 Data: <X  W            > 58 F4 8F 57 E8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E85790FE20, 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 0x000001E8579163C0, 16 bytes long.
 Data: <0  W            > 30 F4 8F 57 E8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E8578FF430, 320 bytes long.
 Data: <&#192;c W       W    > C0 63 91 57 E8 01 00 00 20 FE 90 57 E8 01 00 00 
{278} normal block at 0x000001E857916280, 16 bytes long.
 Data: <pk W            > 70 6B 91 57 E8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E857915F60, 16 bytes long.
 Data: <Hk W            > 48 6B 91 57 E8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E8579103C0, 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 0x000001E857915AB0, 16 bytes long.
 Data: < k W            > 20 6B 91 57 E8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E857910300, 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 0x000001E8579161E0, 16 bytes long.
 Data: <hj W            > 68 6A 91 57 E8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E857915BA0, 16 bytes long.
 Data: <@j W            > 40 6A 91 57 E8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E857916050, 16 bytes long.
 Data: < j W            > 18 6A 91 57 E8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E857916190, 16 bytes long.
 Data: < i W            > F0 69 91 57 E8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E857915D80, 16 bytes long.
 Data: <&#200;i W            > C8 69 91 57 E8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E857916000, 16 bytes long.
 Data: < i W            > A0 69 91 57 E8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E857915C90, 16 bytes long.
 Data: <pP W            > 70 50 91 57 E8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E857915070, 40 bytes long.
 Data: < \ W    @]&#161;Y    > 90 5C 91 57 E8 01 00 00 40 5D A1 59 E8 01 00 00 
{264} normal block at 0x000001E857916140, 16 bytes long.
 Data: < i W            > 80 69 91 57 E8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E857915B50, 16 bytes long.
 Data: <Xi W            > 58 69 91 57 E8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E857910360, 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 0x000001E857916230, 16 bytes long.
 Data: <0i W            > 30 69 91 57 E8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E857916930, 992 bytes long.
 Data: <0b W    `  W    > 30 62 91 57 E8 01 00 00 60 03 91 57 E8 01 00 00 
{96} normal block at 0x000001E85790FCA0, 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 0x000001E85790D590, 16 bytes long.
 Data: <&#176;&#213; W            > B0 D5 8F 57 E8 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001E8578FD5B0, 40 bytes long.
 Data: < &#213; W       W    > 90 D5 90 57 E8 01 00 00 A0 FC 90 57 E8 01 00 00 
{71} normal block at 0x000001E85790D6D0, 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 0x000001E85790DE00, 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 0x000001E85790D4F0, 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 0x000001E85790DDB0, 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 0x000001E85790D950, 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 0x000001E85790E080, 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 0x000001E85790DEA0, 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 0x000001E85790E2B0, 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 0x000001E85790DA40, 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 0x000001E85790DD60, 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>
]]>