Task 38581521

Name	HIF2A_A35_A16_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND0375_0
Workunit	31546041
Created	12 Dec 2025, 10:51:02 UTC
Sent	12 Dec 2025, 10:54:33 UTC
Report deadline	17 Dec 2025, 10:54:33 UTC
Received	13 Dec 2025, 7:31:18 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	647718
Run time	6 hours 36 min 22 sec
CPU time	4 hours 14 min 39 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	15,982.11 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	458.15 MB
Peak swap size	6.51 GB
Peak disk usage	2.94 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:00:15 (11128): wrapper (7.9.26016): starting
19:00:15 (11128): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A35_A16_0.pdb
QB_A35_A16_0.xml
QB_A35_A16_equil.pdb
QB_A35_A16.inpcrd
QB_A35_A16_input.yaml
QB_A35_A16_mdlambda.pdb
QB_A35_A16_min.pdb
QB_A35_A16_npt.pdb
QB_A35_A16.pdb
QB_A35_A16.prmtop
QB_A35_A16_sys.xml
QB_A35_A16_therm.pdb
run.bat
run.sh
19:00:19 (11128): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:00:19 (11128): 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 'E:\ProgramData\BOINC\slots\15\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 'E:\ProgramData\BOINC\slots\15\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) : {3835160} normal block at 0x00000281710EDF30, 8 bytes long.
 Data: <  Nq    > 00 00 4E 71 81 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833968} normal block at 0x00000281710DDA30, 1080 bytes long.
 Data: < 4      `       > D4 34 00 00 CD CD CD CD 60 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000281710E0F70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
06:45:02 (27356): wrapper (7.9.26016): starting
06:45:04 (27356): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file E:\ProgramData\BOINC\slots\15\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1501} normal block at 0x000001531F6A5F60, 8 bytes long.
 Data: <    S   > 00 00 B8 1F 53 01 00 00 
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x000001531F6A7370, 1080 bytes long.
 Data: < ,              > 84 2C 00 00 CD CD CD CD B4 01 00 00 00 00 00 00 
Object dump complete.
06:58:38 (2460): wrapper (7.9.26016): starting
06:58:39 (2460): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file E:\ProgramData\BOINC\slots\15\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1501} normal block at 0x0000025AA7685F10, 8 bytes long.
 Data: <  d Z   > 00 00 64 A7 5A 02 00 00 
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x0000025AA7687370, 1080 bytes long.
 Data: <                > 84 20 00 00 CD CD CD CD C4 01 00 00 00 00 00 00 
Object dump complete.
07:10:58 (15272): wrapper (7.9.26016): starting
07:10:58 (15272): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file E:\ProgramData\BOINC\slots\15\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1501} normal block at 0x0000023346086050, 8 bytes long.
 Data: <  JF3   > 00 00 4A 46 33 02 00 00 
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x0000023346087370, 1080 bytes long.
 Data: < g              > DC 67 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
07:38:34 (21640): wrapper (7.9.26016): starting
07:38:35 (21640): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file E:\ProgramData\BOINC\slots\15\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1501} normal block at 0x000001F949BC5A60, 8 bytes long.
 Data: <  OK    > 00 00 4F 4B F9 01 00 00 
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x000001F949BC7370, 1080 bytes long.
 Data: <$               > 24 1F 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
08:01:11 (23832): wrapper (7.9.26016): starting
08:01:11 (23832): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file E:\ProgramData\BOINC\slots\15\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1501} normal block at 0x000001AA11C45BF0, 8 bytes long.
 Data: <        > 00 00 C1 11 AA 01 00 00 
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x000001AA11C47370, 1080 bytes long.
 Data: <pL              > 70 4C 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
08:14:18 (26800): wrapper (7.9.26016): starting
08:14:18 (26800): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file E:\ProgramData\BOINC\slots\15\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1501} normal block at 0x0000022819EE5FB0, 8 bytes long.
 Data: <  ! (   > 00 00 21 1A 28 02 00 00 
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x0000022819EE7370, 1080 bytes long.
 Data: < k              > E4 6B 00 00 CD CD CD CD AC 01 00 00 00 00 00 00 
Object dump complete.
08:26:23 (13072): wrapper (7.9.26016): starting
08:26:23 (13072): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file E:\ProgramData\BOINC\slots\15\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
08:30:25 (13072): C:/Windows/system32/cmd.exe exited; CPU time 150.093750
08:30:25 (13072): 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: 1673659 bytes.
Dumping objects ->
{1589} normal block at 0x000001FB6C417010, 48 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{1578} normal block at 0x000001FB6C416F30, 48 bytes long.
 Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{1567} normal block at 0x000001FB6C416FA0, 48 bytes long.
 Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1556} normal block at 0x000001FB6C416C20, 48 bytes long.
 Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{1545} normal block at 0x000001FB6C416EC0, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{1514} normal block at 0x000001FB6C3FF5E0, 64 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {1501} normal block at 0x000001FB6C415560, 8 bytes long.
 Data: <   l    > 00 00 8A 6C FB 01 00 00 
{310} normal block at 0x000001FB6C415BA0, 8 bytes long.
 Data: <psAl    > 70 73 41 6C FB 01 00 00 
{301} normal block at 0x000001FB6C401E90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000001FB6C415F10, 16 bytes long.
 Data: <hjAl            > 68 6A 41 6C FB 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001FB6C4154C0, 16 bytes long.
 Data: <@jAl            > 40 6A 41 6C FB 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001FB6C410040, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000001FB6C4156F0, 16 bytes long.
 Data: < jAl            > 18 6A 41 6C FB 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001FB6C415B50, 16 bytes long.
 Data: < iAl            > F0 69 41 6C FB 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FB6C415AB0, 16 bytes long.
 Data: < iAl            > C8 69 41 6C FB 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FB6C415920, 16 bytes long.
 Data: < iAl            > A0 69 41 6C FB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FB6C4170F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000001FB6C415380, 16 bytes long.
 Data: <x @l            > 78 0A 40 6C FB 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FB6C40FAA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000001FB6C415A60, 16 bytes long.
 Data: <P @l            > 50 0A 40 6C FB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FB6C415B00, 16 bytes long.
 Data: <( @l            > 28 0A 40 6C FB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FB6C4153D0, 16 bytes long.
 Data: <  @l            > 00 0A 40 6C FB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FB6C415880, 16 bytes long.
 Data: <  @l            > D8 09 40 6C FB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FB6C4156A0, 16 bytes long.
 Data: <  @l            > B0 09 40 6C FB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FB6C4161E0, 16 bytes long.
 Data: <  @l            > 88 09 40 6C FB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FB6C4106A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000001FB6C416190, 16 bytes long.
 Data: <` @l            > 60 09 40 6C FB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FB6C400960, 320 bytes long.
 Data: < aAl      Al    > 90 61 41 6C FB 01 00 00 A0 06 41 6C FB 01 00 00 
{280} normal block at 0x000001FB6C4159C0, 16 bytes long.
 Data: < iAl            > 80 69 41 6C FB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FB6C415790, 16 bytes long.
 Data: <XiAl            > 58 69 41 6C FB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FB6C40FC20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000001FB6C415830, 16 bytes long.
 Data: <0iAl            > 30 69 41 6C FB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FB6C410700, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000001FB6C4157E0, 16 bytes long.
 Data: <xhAl            > 78 68 41 6C FB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FB6C416230, 16 bytes long.
 Data: <PhAl            > 50 68 41 6C FB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FB6C415EC0, 16 bytes long.
 Data: <(hAl            > 28 68 41 6C FB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FB6C4155B0, 16 bytes long.
 Data: < hAl            > 00 68 41 6C FB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FB6C415A10, 16 bytes long.
 Data: < gAl            > D8 67 41 6C FB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FB6C415DD0, 16 bytes long.
 Data: < gAl            > B0 67 41 6C FB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FB6C415E70, 16 bytes long.
 Data: <  ?l            > 90 D5 3F 6C FB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FB6C3FD590, 40 bytes long.
 Data: <p^Al      ?l    > 70 5E 41 6C FB 01 00 00 E0 F5 3F 6C FB 01 00 00 
{266} normal block at 0x000001FB6C415BF0, 16 bytes long.
 Data: < gAl            > 90 67 41 6C FB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FB6C416050, 16 bytes long.
 Data: <hgAl            > 68 67 41 6C FB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FB6C4101C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000001FB6C415650, 16 bytes long.
 Data: <@gAl            > 40 67 41 6C FB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FB6C416740, 992 bytes long.
 Data: <PVAl      Al    > 50 56 41 6C FB 01 00 00 C0 01 41 6C FB 01 00 00 
{98} normal block at 0x000001FB6C4107C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000001FB6C40D9E0, 16 bytes long.
 Data: <` ?l            > 60 DF 3F 6C FB 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001FB6C3FDF60, 40 bytes long.
 Data: <  @l      Al    > E0 D9 40 6C FB 01 00 00 C0 07 41 6C FB 01 00 00 
{75} normal block at 0x000001FB6C40D990, 16 bytes long.
 Data: <                > 80 EA E2 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001FB6C40D940, 16 bytes long.
 Data: <@               > 40 E9 E2 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001FB6C40E200, 16 bytes long.
 Data: < W              > F8 57 DF 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001FB6C40DCB0, 16 bytes long.
 Data: < W              > D8 57 DF 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001FB6C40D8F0, 16 bytes long.
 Data: <P               > 50 04 DF 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001FB6C40DDF0, 16 bytes long.
 Data: <0               > 30 04 DF 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FB6C40E020, 16 bytes long.
 Data: <                > E0 02 DF 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FB6C40DEE0, 16 bytes long.
 Data: <                > 10 04 DF 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FB6C40D800, 16 bytes long.
 Data: <p               > 70 04 DF 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FB6C40D850, 16 bytes long.
 Data: <                > 18 C0 DD 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>