Task 38635663

Name MCL1_RE_A24_A31_r0_4-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-5-6-RND9122_0
Workunit 31584063
Created 28 Apr 2026, 16:28:47 UTC
Sent 28 Apr 2026, 16:29:29 UTC
Report deadline 3 May 2026, 16:29:29 UTC
Received 29 Apr 2026, 10:59:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 612984
Run time 8 hours 41 min 44 sec
CPU time 7 hours 52 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,336.94 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 460.84 MB
Peak swap size 4.99 GB
Peak disk usage 2.93 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:07:48 (8552): wrapper (7.9.26016): starting
12:07:48 (8552): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A31_0.pdb
QB_A24_A31_0.xml
QB_A24_A31.inpcrd
QB_A24_A31_input.yaml
QB_A24_A31.pdb
QB_A24_A31.prmtop
QB_A24_A31_sys.xml
run.bat
run.sh
12:07:49 (8552): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:07:49 (8552): 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) : {3835553} normal block at 0x000001DB54F0D440, 8 bytes long.
 Data: <   V    > 00 00 97 56 DB 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000001DB54EFD820, 1080 bytes long.
 Data: <t<              > 74 3C 00 00 CD CD CD CD 18 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001DB54F01D00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
17:00:00 (4140): wrapper (7.9.26016): starting
17:00:00 (4140): 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) : {1899} normal block at 0x0000020888D06EB0, 8 bytes long.
 Data: <        > 00 00 15 89 08 02 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000020888D079D0, 1080 bytes long.
 Data: < H              > F4 48 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
23:16:51 (2524): wrapper (7.9.26016): starting
23:16:51 (2524): 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) : {1899} normal block at 0x000001F066525FA0, 8 bytes long.
 Data: <   g    > 00 00 E7 67 F0 01 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001F0665267F0, 1080 bytes long.
 Data: < D              > D8 44 00 00 CD CD CD CD BC 01 00 00 00 00 00 00 
Object dump complete.
03:14:26 (9972): wrapper (7.9.26016): starting
03:14:26 (9972): 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) : {1899} normal block at 0x000002191BC08710, 8 bytes long.
 Data: <        > 00 00 F5 1B 19 02 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000002191BC09640, 1080 bytes long.
 Data: <`@              > 60 40 00 00 CD CD CD CD B4 01 00 00 00 00 00 00 
Object dump complete.
05:55:48 (11644): wrapper (7.9.26016): starting
05:55:48 (11644): 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
05:58:50 (11644): C:/Windows/system32/cmd.exe exited; CPU time 131.031250
05:58:50 (11644): 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: 2095884 bytes.
Dumping objects ->
{1987} normal block at 0x000001D63C7C0630, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1976} normal block at 0x000001D63C7C0710, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1965} normal block at 0x000001D63C7C04E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1954} normal block at 0x000001D63C7C0400, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1943} normal block at 0x000001D63C7C0470, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1912} normal block at 0x000001D63C7AF3C0, 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) : {1899} normal block at 0x000001D63C7C6220, 8 bytes long.
 Data: <  x<    > 00 00 78 3C D6 01 00 00 
{305} normal block at 0x000001D63C7C5780, 8 bytes long.
 Data: < g|<    > F0 67 7C 3C D6 01 00 00 
{296} normal block at 0x000001D63C7B2180, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001D63C7C5C80, 16 bytes long.
 Data: < f|<            > F8 66 7C 3C D6 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D63C7C5D20, 16 bytes long.
 Data: < f|<            > D0 66 7C 3C D6 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D63C7C0DE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001D63C7C54B0, 16 bytes long.
 Data: < f|<            > A8 66 7C 3C D6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D63C7C5730, 16 bytes long.
 Data: < f|<            > 80 66 7C 3C D6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D63C7C5460, 16 bytes long.
 Data: <Xf|<            > 58 66 7C 3C D6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D63C7C5E60, 16 bytes long.
 Data: <0f|<            > 30 66 7C 3C D6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D63C7C0390, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001D63C7C56E0, 16 bytes long.
 Data: <X {<            > 58 08 7B 3C D6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D63C7C0C60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001D63C7C5FF0, 16 bytes long.
 Data: <0 {<            > 30 08 7B 3C D6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D63C7C5B40, 16 bytes long.
 Data: <  {<            > 08 08 7B 3C D6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D63C7C5E10, 16 bytes long.
 Data: <  {<            > E0 07 7B 3C D6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D63C7C61D0, 16 bytes long.
 Data: <  {<            > B8 07 7B 3C D6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D63C7C6360, 16 bytes long.
 Data: <  {<            > 90 07 7B 3C D6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D63C7C62C0, 16 bytes long.
 Data: <h {<            > 68 07 7B 3C D6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D63C7C16E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001D63C7C5690, 16 bytes long.
 Data: <@ {<            > 40 07 7B 3C D6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D63C7B0740, 320 bytes long.
 Data: < V|<      |<    > 90 56 7C 3C D6 01 00 00 E0 16 7C 3C D6 01 00 00 
{275} normal block at 0x000001D63C7C5910, 16 bytes long.
 Data: < f|<            > 10 66 7C 3C D6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D63C7C60E0, 16 bytes long.
 Data: < e|<            > E8 65 7C 3C D6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D63C7C1680, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001D63C7C5A50, 16 bytes long.
 Data: < e|<            > C0 65 7C 3C D6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D63C7C1620, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001D63C7C5F50, 16 bytes long.
 Data: < e|<            > 08 65 7C 3C D6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D63C7C5640, 16 bytes long.
 Data: < d|<            > E0 64 7C 3C D6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D63C7C5870, 16 bytes long.
 Data: < d|<            > B8 64 7C 3C D6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D63C7C6090, 16 bytes long.
 Data: < d|<            > 90 64 7C 3C D6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D63C7C5F00, 16 bytes long.
 Data: <hd|<            > 68 64 7C 3C D6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D63C7C5A00, 16 bytes long.
 Data: <@d|<            > 40 64 7C 3C D6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D63C7C6040, 16 bytes long.
 Data: <  |<            > 20 0A 7C 3C D6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D63C7C0A20, 40 bytes long.
 Data: <@`|<      z<    > 40 60 7C 3C D6 01 00 00 C0 F3 7A 3C D6 01 00 00 
{261} normal block at 0x000001D63C7C5AA0, 16 bytes long.
 Data: < d|<            > 20 64 7C 3C D6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D63C7C5DC0, 16 bytes long.
 Data: < c|<            > F8 63 7C 3C D6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D63C7C1560, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001D63C7C5BE0, 16 bytes long.
 Data: < c|<            > D0 63 7C 3C D6 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D63C7C63D0, 992 bytes long.
 Data: < [|<    ` |<    > E0 5B 7C 3C D6 01 00 00 60 15 7C 3C D6 01 00 00 
{93} normal block at 0x000001D63C7C1A40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001D63C7BD860, 16 bytes long.
 Data: <  z<            > 80 E0 7A 3C D6 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001D63C7AE080, 40 bytes long.
 Data: <` {<    @ |<    > 60 D8 7B 3C D6 01 00 00 40 1A 7C 3C D6 01 00 00 
{70} normal block at 0x000001D63C7BDCC0, 16 bytes long.
 Data: <                > 80 EA 0E 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D63C7BDBD0, 16 bytes long.
 Data: <@               > 40 E9 0E 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D63C7BDEF0, 16 bytes long.
 Data: < W              > F8 57 0B 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D63C7BD180, 16 bytes long.
 Data: < W              > D8 57 0B 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D63C7BD6D0, 16 bytes long.
 Data: <P               > 50 04 0B 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D63C7BD5E0, 16 bytes long.
 Data: <0               > 30 04 0B 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D63C7BDB80, 16 bytes long.
 Data: <                > E0 02 0B 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D63C7BD590, 16 bytes long.
 Data: <                > 10 04 0B 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D63C7BDF40, 16 bytes long.
 Data: <p               > 70 04 0B 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D63C7BD540, 16 bytes long.
 Data: <                > 18 C0 09 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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