| Name | CDK2_A14_A02_r0_2-QUICO_ATM_OpenFF_CDK2-2-6-RND1170_1 |
| Workunit | 31563143 |
| Created | 15 Apr 2026, 8:29:01 UTC |
| Sent | 15 Apr 2026, 8:29:02 UTC |
| Report deadline | 20 Apr 2026, 8:29:02 UTC |
| Received | 16 Apr 2026, 8:21:09 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 625820 |
| Run time | 7 hours 56 min 29 sec |
| CPU time | 7 hours 49 min 35 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 22,332.93 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 792.78 MB |
| Peak swap size | 13.03 GB |
| Peak disk usage | 3.15 GB |
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:04:17 (13436): wrapper (7.9.26016): starting
16:04:17 (13436): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A02_0.pdb
QB_A14_A02_0.xml
QB_A14_A02.inpcrd
QB_A14_A02_input.yaml
QB_A14_A02.pdb
QB_A14_A02.prmtop
QB_A14_A02_sys.xml
run.bat
run.sh
16:04:19 (13436): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:04:19 (13436): 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) : {3835167} normal block at 0x000001E4E5866F10, 8 bytes long.
Data: < > 00 00 81 E5 E4 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833948} normal block at 0x000001E4E585A640, 1080 bytes long.
Data: < 3 > D0 33 00 00 CD CD CD CD 88 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001E4E5870000, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
19:19:52 (20412): wrapper (7.9.26016): starting
19:19:52 (20412): 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) : {1518} normal block at 0x0000012F85C415E0, 8 bytes long.
Data: < f / > 00 00 66 87 2F 01 00 00
..\lib\diagnostics_win.cpp(417) : {299} normal block at 0x0000012F85C43740, 1080 bytes long.
Data: < ) D > 0C 29 00 00 CD CD CD CD 44 01 00 00 00 00 00 00
Object dump complete.
19:54:15 (20384): wrapper (7.9.26016): starting
19:54:15 (20384): 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) : {1518} normal block at 0x00000237C8761310, 8 bytes long.
Data: < k 7 > 00 00 6B C8 37 02 00 00
..\lib\diagnostics_win.cpp(417) : {299} normal block at 0x00000237C8763740, 1080 bytes long.
Data: < L > 90 17 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00
Object dump complete.
21:21:04 (1100): wrapper (7.9.26016): starting
21:21:04 (1100): 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
03:18:50 (1100): C:/Windows/system32/cmd.exe exited; CPU time 21293.500000
03:18:50 (1100): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 281448421 bytes.
Dumping objects ->
{1607} normal block at 0x000001623B32B210, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1596} normal block at 0x000001623B32B0C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1585} normal block at 0x000001623B32B7C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1574} normal block at 0x000001623B32B280, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1563} normal block at 0x000001623B32B6E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1532} normal block at 0x000001623B31AF40, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1521} normal block at 0x000001623B31AEA0, 85 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) : {1518} normal block at 0x000001623B3318B0, 8 bytes long.
Data: < <b > 00 00 BB 3C 62 01 00 00
{901} normal block at 0x000001623B32C2D0, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{300} normal block at 0x000001623B3315E0, 8 bytes long.
Data: <@73;b > 40 37 33 3B 62 01 00 00
{291} normal block at 0x000001623B315C70, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x000001623B331900, 16 bytes long.
Data: <H63;b > 48 36 33 3B 62 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001623B331360, 16 bytes long.
Data: < 63;b > 20 36 33 3B 62 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001623B32D2A0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x000001623B331310, 16 bytes long.
Data: < 53;b > F8 35 33 3B 62 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001623B3313B0, 16 bytes long.
Data: < 53;b > D0 35 33 3B 62 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001623B331860, 16 bytes long.
Data: < 53;b > A8 35 33 3B 62 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001623B331680, 16 bytes long.
Data: < 53;b > 80 35 33 3B 62 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001623B32B4B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x000001623B331270, 16 bytes long.
Data: < \1;b > 08 5C 31 3B 62 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001623B32CA60, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x000001623B331130, 16 bytes long.
Data: < [1;b > E0 5B 31 3B 62 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001623B331040, 16 bytes long.
Data: < [1;b > B8 5B 31 3B 62 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001623B3316D0, 16 bytes long.
Data: < [1;b > 90 5B 31 3B 62 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001623B331810, 16 bytes long.
Data: <h[1;b > 68 5B 31 3B 62 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001623B331630, 16 bytes long.
Data: <@[1;b > 40 5B 31 3B 62 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001623B3317C0, 16 bytes long.
Data: < [1;b > 18 5B 31 3B 62 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001623B32C9A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x000001623B331590, 16 bytes long.
Data: < Z1;b > F0 5A 31 3B 62 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001623B315AF0, 320 bytes long.
Data: < 3;b 2;b > 90 15 33 3B 62 01 00 00 A0 C9 32 3B 62 01 00 00
{270} normal block at 0x000001623B331220, 16 bytes long.
Data: <`53;b > 60 35 33 3B 62 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001623B330F50, 16 bytes long.
Data: <853;b > 38 35 33 3B 62 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001623B32C7C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x000001623B3319F0, 16 bytes long.
Data: < 53;b > 10 35 33 3B 62 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001623B32CB20, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x000001623B3319A0, 16 bytes long.
Data: <X43;b > 58 34 33 3B 62 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001623B330FA0, 16 bytes long.
Data: <043;b > 30 34 33 3B 62 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001623B331EA0, 16 bytes long.
Data: < 43;b > 08 34 33 3B 62 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001623B3311D0, 16 bytes long.
Data: < 33;b > E0 33 33 3B 62 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001623B3314F0, 16 bytes long.
Data: < 33;b > B8 33 33 3B 62 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001623B3314A0, 16 bytes long.
Data: < 33;b > 90 33 33 3B 62 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001623B331770, 16 bytes long.
Data: < 2;b > 90 B5 32 3B 62 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001623B32B590, 40 bytes long.
Data: <p 3;b @ 1;b > 70 17 33 3B 62 01 00 00 40 AF 31 3B 62 01 00 00
{256} normal block at 0x000001623B331DB0, 16 bytes long.
Data: <p33;b > 70 33 33 3B 62 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001623B331CC0, 16 bytes long.
Data: <H33;b > 48 33 33 3B 62 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001623B32CEE0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x000001623B331C70, 16 bytes long.
Data: < 33;b > 20 33 33 3B 62 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001623B333320, 992 bytes long.
Data: <p 3;b 2;b > 70 1C 33 3B 62 01 00 00 E0 CE 32 3B 62 01 00 00
{88} normal block at 0x000001623B32C580, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x000001623B326A60, 16 bytes long.
Data: < 2;b > 00 B6 32 3B 62 01 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000001623B32B600, 40 bytes long.
Data: <`j2;b 2;b > 60 6A 32 3B 62 01 00 00 80 C5 32 3B 62 01 00 00
{65} normal block at 0x000001623B3266A0, 16 bytes long.
Data: < > 80 EA BF A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001623B326330, 16 bytes long.
Data: <@ > 40 E9 BF A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001623B326B50, 16 bytes long.
Data: < W > F8 57 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001623B326740, 16 bytes long.
Data: < W > D8 57 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001623B326D80, 16 bytes long.
Data: <P > 50 04 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001623B326A10, 16 bytes long.
Data: <0 > 30 04 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001623B326380, 16 bytes long.
Data: < > E0 02 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001623B326420, 16 bytes long.
Data: < > 10 04 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001623B326C40, 16 bytes long.
Data: <p > 70 04 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001623B326F10, 16 bytes long.
Data: < > 18 C0 BA A4 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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