Task 38581202
| Name | PFKFB3_A26_A11_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND4967_0 |
| Workunit | 31545728 |
| Created | 12 Dec 2025, 10:38:43 UTC |
| Sent | 12 Dec 2025, 10:38:49 UTC |
| Report deadline | 17 Dec 2025, 10:38:49 UTC |
| Received | 13 Dec 2025, 4:02:44 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 646363 |
| Run time | 15 hours 24 min 27 sec |
| CPU time | 15 hours 24 min 27 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 4,614.47 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 772.01 MB |
| Peak swap size | 3.86 GB |
| Peak disk usage | 3.63 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
10:56:33 (596): wrapper (7.9.26016): starting
10:56:33 (596): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A11_0.pdb
QB_A26_A11_0.xml
QB_A26_A11_equil.pdb
QB_A26_A11.inpcrd
QB_A26_A11_input.yaml
QB_A26_A11_mdlambda.pdb
QB_A26_A11_min.pdb
QB_A26_A11_npt.pdb
QB_A26_A11.pdb
QB_A26_A11.prmtop
QB_A26_A11_sys.xml
QB_A26_A11_therm.pdb
run.bat
run.sh
10:57:01 (596): Library/usr/bin/tar.exe exited; CPU time 0.578125
10:57:01 (596): 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 'D:\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 'D:\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) : {3835368} normal block at 0x0000020B06BCD990, 8 bytes long.
Data: < > 00 00 EB 06 0B 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833946} normal block at 0x0000020B06BBD5A0, 1080 bytes long.
Data: <|9 > 7C 39 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000020B06BC0850, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
14:35:05 (27988): wrapper (7.9.26016): starting
14:35:05 (27988): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
03:58:20 (27988): C:/Windows/system32/cmd.exe exited; CPU time 46403.921875
03:58:20 (27988): 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: 907195614 bytes.
Dumping objects ->
{1808} normal block at 0x0000020624064AC0, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1797} normal block at 0x0000020624064BA0, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1786} normal block at 0x0000020624064820, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{1775} normal block at 0x0000020624064890, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1764} normal block at 0x0000020624064970, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{1733} normal block at 0x0000020624050040, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1720} normal block at 0x00000206240660B0, 8 bytes long.
Data: < O$ > 00 00 4F 24 06 02 00 00
{299} normal block at 0x0000020624066380, 8 bytes long.
Data: < A $ > C0 41 06 24 06 02 00 00
{290} normal block at 0x000002062404E810, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{289} normal block at 0x00000206240658E0, 16 bytes long.
Data: < g $ > 18 67 06 24 06 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000020624066060, 16 bytes long.
Data: < f $ > F0 66 06 24 06 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000206240610F0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{286} normal block at 0x0000020624066010, 16 bytes long.
Data: < f $ > C8 66 06 24 06 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000206240654D0, 16 bytes long.
Data: < f $ > A0 66 06 24 06 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000020624065890, 16 bytes long.
Data: <xf $ > 78 66 06 24 06 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000020624065B60, 16 bytes long.
Data: <Pf $ > 50 66 06 24 06 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000020624064C10, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{281} normal block at 0x0000020624065F70, 16 bytes long.
Data: <( $ > 28 13 05 24 06 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000020624060C10, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x0000020624065FC0, 16 bytes long.
Data: < $ > 00 13 05 24 06 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000020624066290, 16 bytes long.
Data: < $ > D8 12 05 24 06 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000020624065F20, 16 bytes long.
Data: < $ > B0 12 05 24 06 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000020624065840, 16 bytes long.
Data: < $ > 88 12 05 24 06 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000020624065E80, 16 bytes long.
Data: <` $ > 60 12 05 24 06 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000206240661F0, 16 bytes long.
Data: <8 $ > 38 12 05 24 06 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000020624060E50, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x0000020624065E30, 16 bytes long.
Data: < $ > 10 12 05 24 06 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000020624051210, 320 bytes long.
Data: <0^ $ P $ > 30 5E 06 24 06 02 00 00 50 0E 06 24 06 02 00 00
{269} normal block at 0x00000206240659D0, 16 bytes long.
Data: <0f $ > 30 66 06 24 06 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000020624065980, 16 bytes long.
Data: < f $ > 08 66 06 24 06 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000020624060790, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{266} normal block at 0x0000020624065A70, 16 bytes long.
Data: < e $ > E0 65 06 24 06 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000020624060730, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{264} normal block at 0x0000020624065C50, 16 bytes long.
Data: <(e $ > 28 65 06 24 06 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000020624065700, 16 bytes long.
Data: < e $ > 00 65 06 24 06 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000206240661A0, 16 bytes long.
Data: < d $ > D8 64 06 24 06 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000020624065ED0, 16 bytes long.
Data: < d $ > B0 64 06 24 06 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000020624065430, 16 bytes long.
Data: < d $ > 88 64 06 24 06 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000020624066150, 16 bytes long.
Data: <`d $ > 60 64 06 24 06 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000020624065930, 16 bytes long.
Data: <0K $ > 30 4B 06 24 06 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000020624064B30, 40 bytes long.
Data: <0Y $ @ $ > 30 59 06 24 06 02 00 00 40 00 05 24 06 02 00 00
{255} normal block at 0x0000020624066330, 16 bytes long.
Data: <@d $ > 40 64 06 24 06 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000020624065CA0, 16 bytes long.
Data: < d $ > 18 64 06 24 06 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000020624060F10, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x0000020624066100, 16 bytes long.
Data: < c $ > F0 63 06 24 06 02 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x00000206240663F0, 992 bytes long.
Data: < a $ $ > 00 61 06 24 06 02 00 00 10 0F 06 24 06 02 00 00
{87} normal block at 0x0000020624060EB0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x000002062405D560, 16 bytes long.
Data: < U $ > 90 55 05 24 06 02 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x0000020624055590, 40 bytes long.
Data: <` $ $ > 60 D5 05 24 06 02 00 00 B0 0E 06 24 06 02 00 00
{64} normal block at 0x000002062405DB00, 16 bytes long.
Data: < > 80 EA 15 8E F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002062405D470, 16 bytes long.
Data: <@ > 40 E9 15 8E F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002062405DA60, 16 bytes long.
Data: < W > F8 57 12 8E F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002062405DBA0, 16 bytes long.
Data: < W > D8 57 12 8E F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002062405D420, 16 bytes long.
Data: <P > 50 04 12 8E F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002062405D380, 16 bytes long.
Data: <0 > 30 04 12 8E F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002062405DA10, 16 bytes long.
Data: < > E0 02 12 8E F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000002062405D330, 16 bytes long.
Data: < > 10 04 12 8E F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000002062405DB50, 16 bytes long.
Data: <p > 70 04 12 8E F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000002062405CDE0, 16 bytes long.
Data: < > 18 C0 10 8E F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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