Task 38629170

Name	MCL1_RE_A39_A21_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1_RE-3-6-RND1010_0
Workunit	31578700
Created	25 Apr 2026, 1:38:38 UTC
Sent	25 Apr 2026, 1:38:44 UTC
Report deadline	30 Apr 2026, 1:38:44 UTC
Received	25 Apr 2026, 14:47:37 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	652159
Run time	3 hours 28 min 48 sec
CPU time	3 hours 21 min 15 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	53,461.84 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	441.72 MB
Peak swap size	6.65 GB
Peak disk usage	2.92 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:48:27 (25224): wrapper (7.9.26016): starting
07:48:27 (25224): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A21_0.pdb
QB_A39_A21_0.xml
QB_A39_A21.inpcrd
QB_A39_A21_input.yaml
QB_A39_A21.pdb
QB_A39_A21.prmtop
QB_A39_A21_sys.xml
run.bat
run.sh
07:48:30 (25224): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:48:30 (25224): 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\20\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\20\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) : {3835543} normal block at 0x00000249E44DD590, 8 bytes long.
 Data: <  F I   > 00 00 46 E4 49 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x00000249E44CD930, 1080 bytes long.
 Data: <        4       > B0 04 00 00 CD CD CD CD 34 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000249E44D0BE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
13:51:12 (24704): wrapper (7.9.26016): starting
13:51:12 (24704): 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\20\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1891} normal block at 0x000002915C706310, 8 bytes long.
 Data: <   \    > 00 00 A2 5C 91 02 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x000002915C707060, 1080 bytes long.
 Data: < `              > 04 60 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
15:11:11 (19664): wrapper (7.9.26016): starting
15:11:11 (19664): 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\20\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
17:46:29 (19664): C:/Windows/system32/cmd.exe exited; CPU time 9078.765625
17:46:29 (19664): 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: 166782787 bytes.
Dumping objects ->
{1980} normal block at 0x000002A06E6451F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1969} normal block at 0x000002A06E645420, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1958} normal block at 0x000002A06E6452D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1947} normal block at 0x000002A06E645730, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1936} normal block at 0x000002A06E645260, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1905} normal block at 0x000002A06E630090, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1894} normal block at 0x000002A06E62E720, 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) : {1891} normal block at 0x000002A06E6463C0, 8 bytes long.
 Data: <   n    > 00 00 96 6E A0 02 00 00 
{1076} normal block at 0x000002A06E62D490, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{303} normal block at 0x000002A06E646A00, 8 bytes long.
 Data: < pdn    > 20 70 64 6E A0 02 00 00 
{294} normal block at 0x000002A06E632680, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000002A06E6461E0, 16 bytes long.
 Data: <(odn            > 28 6F 64 6E A0 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002A06E646140, 16 bytes long.
 Data: < odn            > 00 6F 64 6E A0 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002A06E640590, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000002A06E6460F0, 16 bytes long.
 Data: < ndn            > D8 6E 64 6E A0 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A06E645DD0, 16 bytes long.
 Data: < ndn            > B0 6E 64 6E A0 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A06E646730, 16 bytes long.
 Data: < ndn            > 88 6E 64 6E A0 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002A06E6469B0, 16 bytes long.
 Data: <`ndn            > 60 6E 64 6E A0 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A06E6453B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000002A06E646960, 16 bytes long.
 Data: <  bn            > 88 F4 62 6E A0 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A06E63F9F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000002A06E645C40, 16 bytes long.
 Data: <` bn            > 60 F4 62 6E A0 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A06E646910, 16 bytes long.
 Data: <8 bn            > 38 F4 62 6E A0 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A06E645F10, 16 bytes long.
 Data: <  bn            > 10 F4 62 6E A0 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A06E6466E0, 16 bytes long.
 Data: <  bn            > E8 F3 62 6E A0 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A06E6465A0, 16 bytes long.
 Data: <  bn            > C0 F3 62 6E A0 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002A06E646370, 16 bytes long.
 Data: <  bn            > 98 F3 62 6E A0 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A06E63F870, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000002A06E645D80, 16 bytes long.
 Data: <p bn            > 70 F3 62 6E A0 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A06E62F370, 320 bytes long.
 Data: < ]dn    p cn    > 80 5D 64 6E A0 02 00 00 70 F8 63 6E A0 02 00 00 
{273} normal block at 0x000002A06E646320, 16 bytes long.
 Data: <@ndn            > 40 6E 64 6E A0 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002A06E646050, 16 bytes long.
 Data: < ndn            > 18 6E 64 6E A0 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A06E6401D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000002A06E6465F0, 16 bytes long.
 Data: < mdn            > F0 6D 64 6E A0 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A06E63FA50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000002A06E646690, 16 bytes long.
 Data: <8mdn            > 38 6D 64 6E A0 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A06E645FB0, 16 bytes long.
 Data: < mdn            > 10 6D 64 6E A0 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A06E6462D0, 16 bytes long.
 Data: < ldn            > E8 6C 64 6E A0 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A06E6464B0, 16 bytes long.
 Data: < ldn            > C0 6C 64 6E A0 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002A06E646640, 16 bytes long.
 Data: < ldn            > 98 6C 64 6E A0 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A06E646B90, 16 bytes long.
 Data: <pldn            > 70 6C 64 6E A0 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002A06E646AF0, 16 bytes long.
 Data: < Tdn            > 90 54 64 6E A0 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002A06E645490, 40 bytes long.
 Data: < jdn      cn    > F0 6A 64 6E A0 02 00 00 90 00 63 6E A0 02 00 00 
{259} normal block at 0x000002A06E646000, 16 bytes long.
 Data: <Pldn            > 50 6C 64 6E A0 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002A06E646280, 16 bytes long.
 Data: <(ldn            > 28 6C 64 6E A0 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002A06E63FC90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000002A06E646190, 16 bytes long.
 Data: < ldn            > 00 6C 64 6E A0 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002A06E646C00, 992 bytes long.
 Data: < adn      cn    > 90 61 64 6E A0 02 00 00 90 FC 63 6E A0 02 00 00 
{91} normal block at 0x000002A06E63FDB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000002A06E63D8B0, 16 bytes long.
 Data: <  bn            > B0 E6 62 6E A0 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002A06E62E6B0, 40 bytes long.
 Data: <  cn      cn    > B0 D8 63 6E A0 02 00 00 B0 FD 63 6E A0 02 00 00 
{68} normal block at 0x000002A06E63DC70, 16 bytes long.
 Data: <                > 80 EA 8E 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A06E63D4F0, 16 bytes long.
 Data: <@               > 40 E9 8E 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A06E63DCC0, 16 bytes long.
 Data: < W              > F8 57 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A06E63D450, 16 bytes long.
 Data: < W              > D8 57 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A06E63DBD0, 16 bytes long.
 Data: <P               > 50 04 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002A06E63DB80, 16 bytes long.
 Data: <0               > 30 04 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002A06E63E120, 16 bytes long.
 Data: <                > E0 02 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002A06E63D810, 16 bytes long.
 Data: <                > 10 04 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002A06E63DB30, 16 bytes long.
 Data: <p               > 70 04 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002A06E63D770, 16 bytes long.
 Data: <                > 18 C0 89 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>