Task 38630212
| Name | CDK2_A06_A05_r0_1-QUICO_ATM_OpenFF_CDK2-5-6-RND5334_0 |
| Workunit | 31579544 |
| Created | 25 Apr 2026, 11:20:53 UTC |
| Sent | 25 Apr 2026, 11:20:55 UTC |
| Report deadline | 30 Apr 2026, 11:20:55 UTC |
| Received | 26 Apr 2026, 12:19:29 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 631341 |
| Run time | 6 hours 12 min 25 sec |
| CPU time | 5 hours 59 min 6 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,151.46 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 806.86 MB |
| Peak swap size | 14.57 GB |
| Peak disk usage | 3.14 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:05:42 (12296): wrapper (7.9.26016): starting
01:05:42 (12296): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A05_0.pdb
QB_A06_A05_0.xml
QB_A06_A05.inpcrd
QB_A06_A05_input.yaml
QB_A06_A05.pdb
QB_A06_A05.prmtop
QB_A06_A05_sys.xml
run.bat
run.sh
01:05:44 (12296): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:05:44 (12296): 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_GPUGRID\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_GPUGRID\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) : {3835215} normal block at 0x000001BB7960DEE0, 8 bytes long.
Data: < y > 00 00 BA 79 BB 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001BB7B5B3550, 1080 bytes long.
Data: < # > E8 23 00 00 CD CD CD CD 1C 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001BB79601DD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:53:48 (24204): wrapper (7.9.26016): starting
12:53:48 (24204): 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_GPUGRID\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
14:19:04 (24204): C:/Windows/system32/cmd.exe exited; CPU time 5310.484375
14:19:04 (24204): called boinc_finish(0)
0 bytes in 0 Free Blocks.
632 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: 81834296 bytes.
Dumping objects ->
{1651} normal block at 0x0000013690E58FF0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1640} normal block at 0x0000013690E75760, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1629} normal block at 0x0000013690E75450, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1618} normal block at 0x0000013690E755A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1607} normal block at 0x0000013690E758B0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1576} normal block at 0x0000013690E60180, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1565} normal block at 0x0000013690E5D580, 180 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) : {1562} normal block at 0x0000013690E764A0, 8 bytes long.
Data: < / 6 > 00 00 2F 91 36 01 00 00
{937} normal block at 0x0000013690E5F0F0, 180 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{304} normal block at 0x0000013690E76040, 8 bytes long.
Data: < M 6 > 80 4D E7 90 36 01 00 00
{295} normal block at 0x0000013690E62770, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x0000013690E75FF0, 16 bytes long.
Data: < r 6 > D8 72 E7 90 36 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000013690E76D60, 16 bytes long.
Data: < r 6 > B0 72 E7 90 36 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000013690E6F900, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x0000013690E76C20, 16 bytes long.
Data: < r 6 > 88 72 E7 90 36 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000013690E76450, 16 bytes long.
Data: <`r 6 > 60 72 E7 90 36 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000013690E76D10, 16 bytes long.
Data: <8r 6 > 38 72 E7 90 36 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000013690E76220, 16 bytes long.
Data: < r 6 > 10 72 E7 90 36 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000013690E75920, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x0000013690E76860, 16 bytes long.
Data: <x 6 > 78 C8 E5 90 36 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000013690E70740, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x0000013690E76950, 16 bytes long.
Data: <P 6 > 50 C8 E5 90 36 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000013690E76810, 16 bytes long.
Data: <( 6 > 28 C8 E5 90 36 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000013690E76590, 16 bytes long.
Data: < 6 > 00 C8 E5 90 36 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000013690E76900, 16 bytes long.
Data: < 6 > D8 C7 E5 90 36 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000013690E76BD0, 16 bytes long.
Data: < 6 > B0 C7 E5 90 36 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000013690E761D0, 16 bytes long.
Data: < 6 > 88 C7 E5 90 36 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000013690E706E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x0000013690E76EF0, 16 bytes long.
Data: <` 6 > 60 C7 E5 90 36 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000013690E5C760, 320 bytes long.
Data: < n 6 6 > F0 6E E7 90 36 01 00 00 E0 06 E7 90 36 01 00 00
{274} normal block at 0x0000013690E76E50, 16 bytes long.
Data: < q 6 > F0 71 E7 90 36 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000013690E76310, 16 bytes long.
Data: < q 6 > C8 71 E7 90 36 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000013690E703E0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x0000013690E76270, 16 bytes long.
Data: < q 6 > A0 71 E7 90 36 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000013690E70380, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x0000013690E767C0, 16 bytes long.
Data: < p 6 > E8 70 E7 90 36 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000013690E76770, 16 bytes long.
Data: < p 6 > C0 70 E7 90 36 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000013690E76B30, 16 bytes long.
Data: < p 6 > 98 70 E7 90 36 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000013690E76E00, 16 bytes long.
Data: <pp 6 > 70 70 E7 90 36 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000013690E76CC0, 16 bytes long.
Data: <Hp 6 > 48 70 E7 90 36 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000013690E76F40, 16 bytes long.
Data: < p 6 > 20 70 E7 90 36 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000013690E76400, 16 bytes long.
Data: < Z 6 > 00 5A E7 90 36 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000013690E75A00, 40 bytes long.
Data: < d 6 6 > 00 64 E7 90 36 01 00 00 80 01 E6 90 36 01 00 00
{260} normal block at 0x0000013690E76180, 16 bytes long.
Data: < p 6 > 00 70 E7 90 36 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000013690E769F0, 16 bytes long.
Data: < o 6 > D8 6F E7 90 36 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000013690E6FE40, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x0000013690E76EA0, 16 bytes long.
Data: < o 6 > B0 6F E7 90 36 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000013690E76FB0, 992 bytes long.
Data: < n 6 @ 6 > A0 6E E7 90 36 01 00 00 40 FE E6 90 36 01 00 00
{92} normal block at 0x0000013690E6FFC0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x0000013690E6D890, 16 bytes long.
Data: < 6 > 80 8F E5 90 36 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x0000013690E58F80, 40 bytes long.
Data: < 6 6 > 90 D8 E6 90 36 01 00 00 C0 FF E6 90 36 01 00 00
{69} normal block at 0x0000013690E6D7F0, 16 bytes long.
Data: < +A > 80 EA 2B 41 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000013690E6E100, 16 bytes long.
Data: <@ +A > 40 E9 2B 41 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000013690E6D750, 16 bytes long.
Data: < W(A > F8 57 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000013690E6DCA0, 16 bytes long.
Data: < W(A > D8 57 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000013690E6E1A0, 16 bytes long.
Data: <P (A > 50 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000013690E6DE30, 16 bytes long.
Data: <0 (A > 30 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000013690E6E470, 16 bytes long.
Data: < (A > E0 02 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000013690E6DBB0, 16 bytes long.
Data: < (A > 10 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000013690E6D700, 16 bytes long.
Data: <p (A > 70 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000013690E6DD90, 16 bytes long.
Data: < &A > 18 C0 26 41 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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