Task 38625124
| Name | CDK2_A15_A01_r0_2-QUICO_ATM_GAFF2_NAGL_CDK2-4-6-RND7027_3 |
| Workunit | 31569524 |
| Created | 23 Apr 2026, 9:14:57 UTC |
| Sent | 23 Apr 2026, 9:15:02 UTC |
| Report deadline | 28 Apr 2026, 9:15:02 UTC |
| Received | 25 Apr 2026, 14:44:58 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 642213 |
| Run time | 21 hours 40 min 28 sec |
| CPU time | 21 hours 4 min 22 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 6,952.30 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 779.29 MB |
| Peak swap size | 5.45 GB |
| Peak disk usage | 3.16 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:17:09 (19316): wrapper (7.9.26016): starting
04:17:09 (19316): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A01_0.pdb
QB_A15_A01_0.xml
QB_A15_A01.inpcrd
QB_A15_A01_input.yaml
QB_A15_A01.pdb
QB_A15_A01.prmtop
QB_A15_A01_sys.xml
run.bat
run.sh
04:17:10 (19316): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:17:10 (19316): 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) : {3835239} normal block at 0x000001C9313DDA50, 8 bytes long.
Data: < 1 > 00 00 7F 31 C9 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000001C9314BE620, 1080 bytes long.
Data: < C > FC 43 00 00 CD CD CD CD C4 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001C9313D0880, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:06:48 (376): wrapper (7.9.26016): starting
15:06:48 (376): 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) : {1585} normal block at 0x0000013E5FAA74D0, 8 bytes long.
Data: < _> > 00 00 F7 5F 3E 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000013E5FAA8220, 1080 bytes long.
Data: <p% > 70 25 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
00:23:07 (11572): wrapper (7.9.26016): starting
00:23:07 (11572): 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) : {1585} normal block at 0x000001537C0655A0, 8 bytes long.
Data: < N|S > 00 00 4E 7C 53 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001537C0667A0, 1080 bytes long.
Data: < R > AC 52 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
09:39:00 (15492): wrapper (7.9.26016): starting
09:39:00 (15492): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
09:44:30 (15492): C:/Windows/system32/cmd.exe exited; CPU time 248.812500
09:44:30 (15492): 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: 3869035 bytes.
Dumping objects ->
{1673} normal block at 0x000001E140394600, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1662} normal block at 0x000001E140394830, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1651} normal block at 0x000001E1403949F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1640} normal block at 0x000001E140394590, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1629} normal block at 0x000001E140394670, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1598} normal block at 0x000001E14037F330, 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) : {1585} normal block at 0x000001E140396C00, 8 bytes long.
Data: < 1@ > 00 00 31 40 E1 01 00 00
{305} normal block at 0x000001E1403964D0, 8 bytes long.
Data: < X9@ > D0 58 39 40 E1 01 00 00
{296} normal block at 0x000001E140382AB0, 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 0x000001E140396110, 16 bytes long.
Data: < s9@ > C8 73 39 40 E1 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001E140396AC0, 16 bytes long.
Data: < s9@ > A0 73 39 40 E1 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001E140391990, 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 0x000001E140396340, 16 bytes long.
Data: <xs9@ > 78 73 39 40 E1 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001E140396200, 16 bytes long.
Data: <Ps9@ > 50 73 39 40 E1 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E1403960C0, 16 bytes long.
Data: <(s9@ > 28 73 39 40 E1 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E1403963E0, 16 bytes long.
Data: < s9@ > 00 73 39 40 E1 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001E1403944B0, 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 0x000001E140396A70, 16 bytes long.
Data: <x 9@ > 78 10 39 40 E1 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E1403914B0, 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 0x000001E140396980, 16 bytes long.
Data: <P 9@ > 50 10 39 40 E1 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E140396700, 16 bytes long.
Data: <( 9@ > 28 10 39 40 E1 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E140396D40, 16 bytes long.
Data: < 9@ > 00 10 39 40 E1 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E140396570, 16 bytes long.
Data: < 9@ > D8 0F 39 40 E1 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E140396CA0, 16 bytes long.
Data: < 9@ > B0 0F 39 40 E1 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E1403962A0, 16 bytes long.
Data: < 9@ > 88 0F 39 40 E1 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E1403913F0, 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 0x000001E140396020, 16 bytes long.
Data: <` 9@ > 60 0F 39 40 E1 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E140390F60, 320 bytes long.
Data: < `9@ 9@ > 20 60 39 40 E1 01 00 00 F0 13 39 40 E1 01 00 00
{275} normal block at 0x000001E140396750, 16 bytes long.
Data: < r9@ > E0 72 39 40 E1 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E1403961B0, 16 bytes long.
Data: < r9@ > B8 72 39 40 E1 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E140391330, 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 0x000001E140396930, 16 bytes long.
Data: < r9@ > 90 72 39 40 E1 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E1403911B0, 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 0x000001E140396CF0, 16 bytes long.
Data: < q9@ > D8 71 39 40 E1 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E140396070, 16 bytes long.
Data: < q9@ > B0 71 39 40 E1 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E140396890, 16 bytes long.
Data: < q9@ > 88 71 39 40 E1 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E140396390, 16 bytes long.
Data: <`q9@ > 60 71 39 40 E1 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E140396A20, 16 bytes long.
Data: <8q9@ > 38 71 39 40 E1 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E1403966B0, 16 bytes long.
Data: < q9@ > 10 71 39 40 E1 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E140395FD0, 16 bytes long.
Data: <`J9@ > 60 4A 39 40 E1 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E140394A60, 40 bytes long.
Data: < _9@ 0 7@ > D0 5F 39 40 E1 01 00 00 30 F3 37 40 E1 01 00 00
{261} normal block at 0x000001E140396E30, 16 bytes long.
Data: < p9@ > F0 70 39 40 E1 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001E140395F30, 16 bytes long.
Data: < p9@ > C8 70 39 40 E1 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E140391750, 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 0x000001E140396C50, 16 bytes long.
Data: < p9@ > A0 70 39 40 E1 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001E1403970A0, 992 bytes long.
Data: <Pl9@ P 9@ > 50 6C 39 40 E1 01 00 00 50 17 39 40 E1 01 00 00
{93} normal block at 0x000001E140391210, 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 0x000001E14038DBA0, 16 bytes long.
Data: < I9@ > 80 49 39 40 E1 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001E140394980, 40 bytes long.
Data: < 8@ 9@ > A0 DB 38 40 E1 01 00 00 10 12 39 40 E1 01 00 00
{70} normal block at 0x000001E14038E5A0, 16 bytes long.
Data: < e > 80 EA 65 BE F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001E14038DA60, 16 bytes long.
Data: <@ e > 40 E9 65 BE F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001E14038E370, 16 bytes long.
Data: < Wb > F8 57 62 BE F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E14038DDD0, 16 bytes long.
Data: < Wb > D8 57 62 BE F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E14038E190, 16 bytes long.
Data: <P b > 50 04 62 BE F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E14038DA10, 16 bytes long.
Data: <0 b > 30 04 62 BE F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E14038DFB0, 16 bytes long.
Data: < b > E0 02 62 BE F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E14038D9C0, 16 bytes long.
Data: < b > 10 04 62 BE F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E14038E3C0, 16 bytes long.
Data: <p b > 70 04 62 BE F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001E14038E550, 16 bytes long.
Data: < ` > 18 C0 60 BE F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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