Task 38630529

Name	MCL1_RE_A33_A03_r0_1-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-5-6-RND6270_0
Workunit	31579788
Created	25 Apr 2026, 14:04:13 UTC
Sent	25 Apr 2026, 14:04:19 UTC
Report deadline	30 Apr 2026, 14:04:19 UTC
Received	26 Apr 2026, 13:23:10 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	631341
Run time	3 hours 24 min 5 sec
CPU time	3 hours 24 min 5 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	29,151.46 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	496.97 MB
Peak swap size	14.11 GB
Peak disk usage	2.93 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
04:58:03 (30712): wrapper (7.9.26016): starting
04:58:03 (30712): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A03_0.pdb
QB_A33_A03_0.xml
QB_A33_A03.inpcrd
QB_A33_A03_input.yaml
QB_A33_A03.pdb
QB_A33_A03.prmtop
QB_A33_A03_sys.xml
run.bat
run.sh
04:58:05 (30712): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:58:05 (30712): 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_GPUGRID\slots\1\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_GPUGRID\slots\1\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) : {3835215} normal block at 0x0000023EC064D960, 8 bytes long.
 Data: <    >   > 00 00 AC C0 3E 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x0000023EC2514FC0, 1080 bytes long.
 Data: <\       0       > 5C 15 00 00 CD CD CD CD 30 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000023EC0641310, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
12:53:48 (27872): wrapper (7.9.26016): starting
12:53:48 (27872): 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_GPUGRID\slots\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
15:22:44 (27872): C:/Windows/system32/cmd.exe exited; CPU time 9276.703125
15:22:44 (27872): called boinc_finish(0)
0 bytes in 0 Free Blocks.
632 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: 143313126 bytes.
Dumping objects ->
{1651} normal block at 0x000001D43378F160, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1640} normal block at 0x000001D4337A55C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1629} normal block at 0x000001D4337A5550, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1618} normal block at 0x000001D4337A5470, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1607} normal block at 0x000001D4337A5390, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1576} normal block at 0x000001D433790180, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1565} normal block at 0x000001D43378E7A0, 180 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) : {1562} normal block at 0x000001D4337A69D0, 8 bytes long.
 Data: <   3    > 00 00 D4 33 D4 01 00 00 
{937} normal block at 0x000001D43378C3C0, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{304} normal block at 0x000001D4337A6200, 8 bytes long.
 Data: < Lz3    > C0 4C 7A 33 D4 01 00 00 
{295} normal block at 0x000001D433791F90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001D4337A6E30, 16 bytes long.
 Data: < rz3            > 18 72 7A 33 D4 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D4337A6750, 16 bytes long.
 Data: < qz3            > F0 71 7A 33 D4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D4337A06E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001D4337A6980, 16 bytes long.
 Data: < qz3            > C8 71 7A 33 D4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D4337A6660, 16 bytes long.
 Data: < qz3            > A0 71 7A 33 D4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D4337A6890, 16 bytes long.
 Data: <xqz3            > 78 71 7A 33 D4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D4337A6480, 16 bytes long.
 Data: <Pqz3            > 50 71 7A 33 D4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D4337A54E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001D4337A6430, 16 bytes long.
 Data: <x x3            > 78 C8 78 33 D4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D43379F8A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001D4337A63E0, 16 bytes long.
 Data: <P x3            > 50 C8 78 33 D4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D4337A6D40, 16 bytes long.
 Data: <( x3            > 28 C8 78 33 D4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D4337A67F0, 16 bytes long.
 Data: <  x3            > 00 C8 78 33 D4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D4337A68E0, 16 bytes long.
 Data: <  x3            > D8 C7 78 33 D4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D4337A6390, 16 bytes long.
 Data: <  x3            > B0 C7 78 33 D4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D4337A6CA0, 16 bytes long.
 Data: <  x3            > 88 C7 78 33 D4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D4337A0500, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{276} normal block at 0x000001D4337A6570, 16 bytes long.
 Data: <` x3            > 60 C7 78 33 D4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D43378C760, 320 bytes long.
 Data: <pez3      z3    > 70 65 7A 33 D4 01 00 00 00 05 7A 33 D4 01 00 00 
{274} normal block at 0x000001D4337A65C0, 16 bytes long.
 Data: <0qz3            > 30 71 7A 33 D4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D4337A61B0, 16 bytes long.
 Data: < qz3            > 08 71 7A 33 D4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D4337A04A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001D4337A62F0, 16 bytes long.
 Data: < pz3            > E0 70 7A 33 D4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D4337A0320, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001D4337A6160, 16 bytes long.
 Data: <(pz3            > 28 70 7A 33 D4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D4337A6340, 16 bytes long.
 Data: < pz3            > 00 70 7A 33 D4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D4337A5F80, 16 bytes long.
 Data: < oz3            > D8 6F 7A 33 D4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D4337A6840, 16 bytes long.
 Data: < oz3            > B0 6F 7A 33 D4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D4337A6520, 16 bytes long.
 Data: < oz3            > 88 6F 7A 33 D4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D4337A6930, 16 bytes long.
 Data: <`oz3            > 60 6F 7A 33 D4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D4337A64D0, 16 bytes long.
 Data: <`Xz3            > 60 58 7A 33 D4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D4337A5860, 40 bytes long.
 Data: < dz3      y3    > D0 64 7A 33 D4 01 00 00 80 01 79 33 D4 01 00 00 
{260} normal block at 0x000001D4337A66B0, 16 bytes long.
 Data: <@oz3            > 40 6F 7A 33 D4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D4337A6B60, 16 bytes long.
 Data: < oz3            > 18 6F 7A 33 D4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D43379FCC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001D4337A62A0, 16 bytes long.
 Data: < nz3            > F0 6E 7A 33 D4 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D4337A6EF0, 992 bytes long.
 Data: < bz3      y3    > A0 62 7A 33 D4 01 00 00 C0 FC 79 33 D4 01 00 00 
{92} normal block at 0x000001D43379FAE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001D43379E090, 16 bytes long.
 Data: <  x3            > F0 F0 78 33 D4 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001D43378F0F0, 40 bytes long.
 Data: <  y3      y3    > 90 E0 79 33 D4 01 00 00 E0 FA 79 33 D4 01 00 00 
{69} normal block at 0x000001D43379DEB0, 16 bytes long.
 Data: <  +A            > 80 EA 2B 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D43379E360, 16 bytes long.
 Data: <@ +A            > 40 E9 2B 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D43379DDC0, 16 bytes long.
 Data: < W(A            > F8 57 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D43379DC30, 16 bytes long.
 Data: < W(A            > D8 57 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D43379E1D0, 16 bytes long.
 Data: <P (A            > 50 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D43379DE60, 16 bytes long.
 Data: <0 (A            > 30 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D43379D5F0, 16 bytes long.
 Data: <  (A            > E0 02 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D43379DE10, 16 bytes long.
 Data: <  (A            > 10 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D43379DD70, 16 bytes long.
 Data: <p (A            > 70 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D43379E040, 16 bytes long.
 Data: <  &A            > 18 C0 26 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>