Task 38643526

Name	cdk8_A19_A03_r0_1-QUICO_ATM_GAFF2_NAGL_cdk8-5-6-RND0059_0
Workunit	31589816
Created	7 May 2026, 15:19:29 UTC
Sent	7 May 2026, 15:19:34 UTC
Report deadline	12 May 2026, 15:19:34 UTC
Received	8 May 2026, 21:55:56 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	625507
Run time	14 hours 41 min 10 sec
CPU time	14 hours 15 min 4 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	24,403.09 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	963.21 MB
Peak swap size	13.31 GB
Peak disk usage	3.28 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
23:52:19 (6840): wrapper (7.9.26016): starting
23:52:20 (6840): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A03_0.pdb
QB_A19_A03_0.xml
QB_A19_A03.inpcrd
QB_A19_A03_input.yaml
QB_A19_A03.pdb
QB_A19_A03.prmtop
QB_A19_A03_sys.xml
run.bat
run.sh
23:52:22 (6840): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:52:22 (6840): 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 'F:\ProgramData\BOINC\slots\11\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 'F:\ProgramData\BOINC\slots\11\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) : {3835104} normal block at 0x00000252B4C36F80, 8 bytes long.
 Data: <    R   > 00 00 BA B4 52 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x00000252B69C5050, 1080 bytes long.
 Data: < C      D       > C8 43 00 00 CD CD CD CD 44 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000252B4C40540, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
14:08:03 (9112): wrapper (7.9.26016): starting
14:08:03 (9112): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file F:\ProgramData\BOINC\slots\11\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1452} normal block at 0x0000029335071440, 8 bytes long.
 Data: <   6    > 00 00 A9 36 93 02 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x0000029335073B40, 1080 bytes long.
 Data: < p      @       > F4 70 00 00 CD CD CD CD 40 01 00 00 00 00 00 00 
Object dump complete.
14:13:09 (8696): wrapper (7.9.26016): starting
14:13:09 (8696): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file F:\ProgramData\BOINC\slots\11\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
17:54:24 (8696): C:/Windows/system32/cmd.exe exited; CPU time 12738.734375
17:54:24 (8696): 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: 221558615 bytes.
Dumping objects ->
{1540} normal block at 0x000001B4D903D5B0, 48 bytes long.
 Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{1529} normal block at 0x000001B4D903D150, 48 bytes long.
 Data: <HOME=F:\ProgramD> 48 4F 4D 45 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{1518} normal block at 0x000001B4D903D4D0, 48 bytes long.
 Data: <TMP=F:\ProgramDa> 54 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1507} normal block at 0x000001B4D903D3F0, 48 bytes long.
 Data: <TEMP=F:\ProgramD> 54 45 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{1496} normal block at 0x000001B4D903D540, 48 bytes long.
 Data: <TMPDIR=F:\Progra> 54 4D 50 44 49 52 3D 46 3A 5C 50 72 6F 67 72 61 
{1465} normal block at 0x000001B4D90235C0, 64 bytes long.
 Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {1452} normal block at 0x000001B4D9041C60, 8 bytes long.
 Data: <        > 00 00 99 DA B4 01 00 00 
{303} normal block at 0x000001B4D9041C10, 8 bytes long.
 Data: <@;      > 40 3B 04 D9 B4 01 00 00 
{294} normal block at 0x000001B4D902B060, 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 0x000001B4D9041CB0, 16 bytes long.
 Data: <H:              > 48 3A 04 D9 B4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B4D9041BC0, 16 bytes long.
 Data: < :              > 20 3A 04 D9 B4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B4D903BB20, 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 0x000001B4D90413A0, 16 bytes long.
 Data: < 9              > F8 39 04 D9 B4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B4D9041E40, 16 bytes long.
 Data: < 9              > D0 39 04 D9 B4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B4D9041B70, 16 bytes long.
 Data: < 9              > A8 39 04 D9 B4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B4D9041B20, 16 bytes long.
 Data: < 9              > 80 39 04 D9 B4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B4D903D620, 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 0x000001B4D90420C0, 16 bytes long.
 Data: <                > C8 BC 02 D9 B4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B4D903C240, 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 0x000001B4D9042110, 16 bytes long.
 Data: <                > A0 BC 02 D9 B4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B4D90417B0, 16 bytes long.
 Data: <x               > 78 BC 02 D9 B4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B4D9041E90, 16 bytes long.
 Data: <P               > 50 BC 02 D9 B4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B4D9041A80, 16 bytes long.
 Data: <(               > 28 BC 02 D9 B4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B4D9041710, 16 bytes long.
 Data: <                > 00 BC 02 D9 B4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B4D90418A0, 16 bytes long.
 Data: <                > D8 BB 02 D9 B4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B4D903BCA0, 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 0x000001B4D9041D50, 16 bytes long.
 Data: <                > B0 BB 02 D9 B4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B4D902BBB0, 320 bytes long.
 Data: <P               > 50 1D 04 D9 B4 01 00 00 A0 BC 03 D9 B4 01 00 00 
{273} normal block at 0x000001B4D90416C0, 16 bytes long.
 Data: <`9              > 60 39 04 D9 B4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B4D9041670, 16 bytes long.
 Data: <89              > 38 39 04 D9 B4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B4D903BA00, 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 0x000001B4D9041800, 16 bytes long.
 Data: < 9              > 10 39 04 D9 B4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B4D903B940, 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 0x000001B4D9041620, 16 bytes long.
 Data: <X8              > 58 38 04 D9 B4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B4D90415D0, 16 bytes long.
 Data: <08              > 30 38 04 D9 B4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B4D9041760, 16 bytes long.
 Data: < 8              > 08 38 04 D9 B4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B4D9041F80, 16 bytes long.
 Data: < 7              > E0 37 04 D9 B4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B4D9042070, 16 bytes long.
 Data: < 7              > B8 37 04 D9 B4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B4D9042200, 16 bytes long.
 Data: < 7              > 90 37 04 D9 B4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B4D90414E0, 16 bytes long.
 Data: <`               > 60 D4 03 D9 B4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B4D903D460, 40 bytes long.
 Data: <         5      > E0 14 04 D9 B4 01 00 00 C0 35 02 D9 B4 01 00 00 
{259} normal block at 0x000001B4D9041350, 16 bytes long.
 Data: <p7              > 70 37 04 D9 B4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B4D9041F30, 16 bytes long.
 Data: <H7              > 48 37 04 D9 B4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B4D903BE20, 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 0x000001B4D9041AD0, 16 bytes long.
 Data: < 7              > 20 37 04 D9 B4 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001B4D9043720, 992 bytes long.
 Data: <                > D0 1A 04 D9 B4 01 00 00 20 BE 03 D9 B4 01 00 00 
{91} normal block at 0x000001B4D903B460, 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 0x000001B4D9037020, 16 bytes long.
 Data: <                > E0 D0 03 D9 B4 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001B4D903D0E0, 40 bytes long.
 Data: < p      `       > 20 70 03 D9 B4 01 00 00 60 B4 03 D9 B4 01 00 00 
{68} normal block at 0x000001B4D9037390, 16 bytes long.
 Data: <                > 80 EA EB 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B4D9036E90, 16 bytes long.
 Data: <@               > 40 E9 EB 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B4D9036710, 16 bytes long.
 Data: < W              > F8 57 E8 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B4D9036670, 16 bytes long.
 Data: < W              > D8 57 E8 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B4D9036BC0, 16 bytes long.
 Data: <P               > 50 04 E8 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B4D9036D50, 16 bytes long.
 Data: <0               > 30 04 E8 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B4D9036800, 16 bytes long.
 Data: <                > E0 02 E8 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B4D90368A0, 16 bytes long.
 Data: <                > 10 04 E8 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B4D90371B0, 16 bytes long.
 Data: <p               > 70 04 E8 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B4D90372F0, 16 bytes long.
 Data: <                > 18 C0 E6 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>