Task 38630439

Name	MCL1_RE_A33_A41_r0_3-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-1-6-RND3789_0
Workunit	31579716
Created	25 Apr 2026, 13:14:39 UTC
Sent	25 Apr 2026, 13:14:48 UTC
Report deadline	30 Apr 2026, 13:14:48 UTC
Received	25 Apr 2026, 21:53:06 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	630626
Run time	2 hours 9 min 55 sec
CPU time	1 hours 53 min 29 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	40,330.21 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	493.29 MB
Peak swap size	5.10 GB
Peak disk usage	2.93 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:07:20 (13824): wrapper (7.9.26016): starting
14:07:20 (13824): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A41_0.pdb
QB_A33_A41_0.xml
QB_A33_A41.inpcrd
QB_A33_A41_input.yaml
QB_A33_A41.pdb
QB_A33_A41.prmtop
QB_A33_A41_sys.xml
run.bat
run.sh
14:07:22 (13824): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:07:22 (13824): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835472} normal block at 0x00000130B321D540, 8 bytes long.
 Data: <    0   > 00 00 D6 B4 30 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833944} normal block at 0x00000130B320D910, 1080 bytes long.
 Data: < f              > A8 66 00 00 CD CD CD CD FC 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x00000130B32110C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
16:36:25 (25152): wrapper (7.9.26016): starting
16:36:25 (25152): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1825} normal block at 0x000001D2DA766660, 8 bytes long.
 Data: <        > 00 00 C3 DA D2 01 00 00 
..\lib\diagnostics_win.cpp(417) : {297} normal block at 0x000001D2DA766F50, 1080 bytes long.
 Data: < V              > D8 56 00 00 CD CD CD CD BC 01 00 00 00 00 00 00 
Object dump complete.
17:08:22 (31084): wrapper (7.9.26016): starting
17:08:22 (31084): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1825} normal block at 0x000001D4A5285CB0, 8 bytes long.
 Data: <  X     > 00 00 58 A5 D4 01 00 00 
..\lib\diagnostics_win.cpp(417) : {297} normal block at 0x000001D4A5286F50, 1080 bytes long.
 Data: <<5              > 3C 35 00 00 CD CD CD CD AC 01 00 00 00 00 00 00 
Object dump complete.
17:17:18 (19284): wrapper (7.9.26016): starting
17:17:18 (19284): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
17:52:47 (19284): C:/Windows/system32/cmd.exe exited; CPU time 1750.765625
17:52:47 (19284): 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: 46187974 bytes.
Dumping objects ->
{1913} normal block at 0x000002068A9C52D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1902} normal block at 0x000002068A9C5260, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1891} normal block at 0x000002068A9C5340, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1880} normal block at 0x000002068A9C5180, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1869} normal block at 0x000002068A9C5030, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1838} normal block at 0x000002068A9B0070, 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) : {1825} normal block at 0x000002068A9C61F0, 8 bytes long.
 Data: <        > 00 00 D7 8A 06 02 00 00 
{298} normal block at 0x000002068A9C6A60, 8 bytes long.
 Data: <@o      > 40 6F 9C 8A 06 02 00 00 
{289} normal block at 0x000002068A9B20C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000002068A9C66A0, 16 bytes long.
 Data: <Hn              > 48 6E 9C 8A 06 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002068A9C5FC0, 16 bytes long.
 Data: < n              > 20 6E 9C 8A 06 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002068A9C00A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000002068A9C61A0, 16 bytes long.
 Data: < m              > F8 6D 9C 8A 06 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002068A9C6600, 16 bytes long.
 Data: < m              > D0 6D 9C 8A 06 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002068A9C65B0, 16 bytes long.
 Data: < m              > A8 6D 9C 8A 06 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002068A9C6970, 16 bytes long.
 Data: < m              > 80 6D 9C 8A 06 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002068A9C55E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000002068A9C6060, 16 bytes long.
 Data: <h               > 68 F4 9A 8A 06 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002068A9BF9E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000002068A9C64C0, 16 bytes long.
 Data: <@               > 40 F4 9A 8A 06 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002068A9C62E0, 16 bytes long.
 Data: <                > 18 F4 9A 8A 06 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002068A9C6010, 16 bytes long.
 Data: <                > F0 F3 9A 8A 06 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002068A9C6470, 16 bytes long.
 Data: <                > C8 F3 9A 8A 06 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002068A9C5ED0, 16 bytes long.
 Data: <                > A0 F3 9A 8A 06 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002068A9C5E30, 16 bytes long.
 Data: <x               > 78 F3 9A 8A 06 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002068A9C05E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000002068A9C5DE0, 16 bytes long.
 Data: <P               > 50 F3 9A 8A 06 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002068A9AF350, 320 bytes long.
 Data: < ]              > E0 5D 9C 8A 06 02 00 00 E0 05 9C 8A 06 02 00 00 
{268} normal block at 0x000002068A9C6420, 16 bytes long.
 Data: <`m              > 60 6D 9C 8A 06 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002068A9C60B0, 16 bytes long.
 Data: <8m              > 38 6D 9C 8A 06 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002068A9BFA40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000002068A9C5CA0, 16 bytes long.
 Data: < m              > 10 6D 9C 8A 06 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002068A9BF800, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000002068A9C5B60, 16 bytes long.
 Data: <Xl              > 58 6C 9C 8A 06 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002068A9C6830, 16 bytes long.
 Data: <0l              > 30 6C 9C 8A 06 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002068A9C6330, 16 bytes long.
 Data: < l              > 08 6C 9C 8A 06 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002068A9C5D40, 16 bytes long.
 Data: < k              > E0 6B 9C 8A 06 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002068A9C6560, 16 bytes long.
 Data: < k              > B8 6B 9C 8A 06 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002068A9C5C50, 16 bytes long.
 Data: < k              > 90 6B 9C 8A 06 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002068A9C5F70, 16 bytes long.
 Data: < S              > B0 53 9C 8A 06 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002068A9C53B0, 40 bytes long.
 Data: <p_      p       > 70 5F 9C 8A 06 02 00 00 70 00 9B 8A 06 02 00 00 
{254} normal block at 0x000002068A9C6150, 16 bytes long.
 Data: <pk              > 70 6B 9C 8A 06 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002068A9C5E80, 16 bytes long.
 Data: <Hk              > 48 6B 9C 8A 06 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002068A9BFE00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000002068A9C6100, 16 bytes long.
 Data: < k              > 20 6B 9C 8A 06 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000002068A9C6B20, 992 bytes long.
 Data: < a              > 00 61 9C 8A 06 02 00 00 00 FE 9B 8A 06 02 00 00 
{86} normal block at 0x000002068A9BF860, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000002068A9BD720, 16 bytes long.
 Data: <                > 10 C8 9A 8A 06 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000002068A9AC810, 40 bytes long.
 Data: <        `       > 20 D7 9B 8A 06 02 00 00 60 F8 9B 8A 06 02 00 00 
{63} normal block at 0x000002068A9BDE50, 16 bytes long.
 Data: <  U             > 80 EA 55 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002068A9BE300, 16 bytes long.
 Data: <@ U             > 40 E9 55 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002068A9BDF90, 16 bytes long.
 Data: < WR             > F8 57 52 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002068A9BE2B0, 16 bytes long.
 Data: < WR             > D8 57 52 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002068A9BD7C0, 16 bytes long.
 Data: <P R             > 50 04 52 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002068A9BDD10, 16 bytes long.
 Data: <0 R             > 30 04 52 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002068A9BE350, 16 bytes long.
 Data: <  R             > E0 02 52 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002068A9BD450, 16 bytes long.
 Data: <  R             > 10 04 52 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002068A9BDC70, 16 bytes long.
 Data: <p R             > 70 04 52 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002068A9BD630, 16 bytes long.
 Data: <  P             > 18 C0 50 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>