Task 38582426
| Name | HIF2A_A15_A10_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND0111_0 |
| Workunit | 31546742 |
| Created | 13 Dec 2025, 4:22:15 UTC |
| Sent | 13 Dec 2025, 4:22:25 UTC |
| Report deadline | 18 Dec 2025, 4:22:25 UTC |
| Received | 14 Dec 2025, 9:05:39 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 625989 |
| Run time | 10 hours 4 min 31 sec |
| CPU time | 10 hours 4 min 31 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 1,902.55 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 444.97 MB |
| Peak swap size | 9.38 GB |
| Peak disk usage | 2.96 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:03:09 (9756): wrapper (7.9.26016): starting
07:03:09 (9756): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A10_0.pdb
QB_A15_A10_0.xml
QB_A15_A10_equil.pdb
QB_A15_A10.inpcrd
QB_A15_A10_input.yaml
QB_A15_A10_mdlambda.pdb
QB_A15_A10_min.pdb
QB_A15_A10_npt.pdb
QB_A15_A10.pdb
QB_A15_A10.prmtop
QB_A15_A10_sys.xml
QB_A15_A10_therm.pdb
run.bat
run.sh
07:03:10 (9756): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:03:10 (9756): 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 'G:\Data\boinc\slots\18\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 'G:\Data\boinc\slots\18\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) : {3835521} normal block at 0x00000239C86BFB30, 8 bytes long.
Data: < 9 > 00 00 BA C8 39 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x00000239C86B9D40, 1080 bytes long.
Data: < > D0 0C 00 00 CD CD CD CD 18 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000239C86AE0E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
21:00:00 (11804): wrapper (7.9.26016): starting
21:00:00 (11804): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file G:\Data\boinc\slots\18\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
04:04:58 (11804): C:/Windows/system32/cmd.exe exited; CPU time 25626.328125
04:04:58 (11804): called boinc_finish(0)
0 bytes in 0 Free Blocks.
346 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: 391000117 bytes.
Dumping objects ->
{1954} normal block at 0x00000223D9CDA7F0, 48 bytes long.
Data: <PATH=G:\Data\boi> 50 41 54 48 3D 47 3A 5C 44 61 74 61 5C 62 6F 69
{1943} normal block at 0x00000223D9CDB2F0, 32 bytes long.
Data: <HOME=G:\Data\boi> 48 4F 4D 45 3D 47 3A 5C 44 61 74 61 5C 62 6F 69
{1932} normal block at 0x00000223D9CDAE70, 32 bytes long.
Data: <TMP=G:\Data\boin> 54 4D 50 3D 47 3A 5C 44 61 74 61 5C 62 6F 69 6E
{1921} normal block at 0x00000223D9CDB650, 32 bytes long.
Data: <TEMP=G:\Data\boi> 54 45 4D 50 3D 47 3A 5C 44 61 74 61 5C 62 6F 69
{1910} normal block at 0x00000223D9CDAAB0, 32 bytes long.
Data: <TMPDIR=G:\Data\b> 54 4D 50 44 49 52 3D 47 3A 5C 44 61 74 61 5C 62
{1879} normal block at 0x00000223D9CDA710, 48 bytes long.
Data: <PATH=G:\Data\boi> 50 41 54 48 3D 47 3A 5C 44 61 74 61 5C 62 6F 69
{1868} normal block at 0x00000223D9CCD5F0, 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) : {1865} normal block at 0x00000223D9CDF860, 8 bytes long.
Data: < # > 00 00 C9 D9 23 02 00 00
{1063} normal block at 0x00000223D9CCA600, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{307} normal block at 0x00000223D9CDF3B0, 8 bytes long.
Data: <0 # > 30 9D CD D9 23 02 00 00
{298} normal block at 0x00000223D9CC94C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x00000223D9CDF130, 16 bytes long.
Data: <x # > 78 97 CD D9 23 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000223D9CDFDB0, 16 bytes long.
Data: <P # > 50 97 CD D9 23 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000223D9CDB590, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x00000223D9CDFD10, 16 bytes long.
Data: <( # > 28 97 CD D9 23 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000223D9CDFE00, 16 bytes long.
Data: < # > 00 97 CD D9 23 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000223D9CDF9A0, 16 bytes long.
Data: < # > D8 96 CD D9 23 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000223D9CDFCC0, 16 bytes long.
Data: < # > B0 96 CD D9 23 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000223D9CDA4E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x00000223D9CDFBD0, 16 bytes long.
Data: <( # > 28 87 CC D9 23 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000223D9CDB230, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x00000223D9CDF950, 16 bytes long.
Data: < # > 00 87 CC D9 23 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000223D9CDF220, 16 bytes long.
Data: < # > D8 86 CC D9 23 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000223D9CDF270, 16 bytes long.
Data: < # > B0 86 CC D9 23 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000223D9CDEFF0, 16 bytes long.
Data: < # > 88 86 CC D9 23 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000223D9CDF810, 16 bytes long.
Data: <` # > 60 86 CC D9 23 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000223D9CDF1D0, 16 bytes long.
Data: <8 # > 38 86 CC D9 23 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000223D9CDB830, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x00000223D9CDF6D0, 16 bytes long.
Data: < # > 10 86 CC D9 23 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000223D9CC8610, 320 bytes long.
Data: < # 0 # > D0 F6 CD D9 23 02 00 00 30 B8 CD D9 23 02 00 00
{277} normal block at 0x00000223D9CDF590, 16 bytes long.
Data: < # > 90 96 CD D9 23 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000223D9CDF7C0, 16 bytes long.
Data: <h # > 68 96 CD D9 23 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000223D9CDB530, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x00000223D9CDF900, 16 bytes long.
Data: <@ # > 40 96 CD D9 23 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000223D9CDAED0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x00000223D9CDF450, 16 bytes long.
Data: < # > 88 95 CD D9 23 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000223D9CDF540, 16 bytes long.
Data: <` # > 60 95 CD D9 23 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000223D9CDFD60, 16 bytes long.
Data: <8 # > 38 95 CD D9 23 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000223D9CDFC70, 16 bytes long.
Data: < # > 10 95 CD D9 23 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000223D9CDF0E0, 16 bytes long.
Data: < # > E8 94 CD D9 23 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000223D9CDF770, 16 bytes long.
Data: < # > C0 94 CD D9 23 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000223D9CDFC20, 16 bytes long.
Data: < # > 90 A3 CD D9 23 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000223D9CDA390, 40 bytes long.
Data: < # # > 20 FC CD D9 23 02 00 00 10 A7 CD D9 23 02 00 00
{263} normal block at 0x00000223D9CDF720, 16 bytes long.
Data: < # > A0 94 CD D9 23 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000223D9CDFA90, 16 bytes long.
Data: <x # > 78 94 CD D9 23 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000223D9CDABD0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x00000223D9CDFAE0, 16 bytes long.
Data: <P # > 50 94 CD D9 23 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000223D9CD9450, 992 bytes long.
Data: < # # > E0 FA CD D9 23 02 00 00 D0 AB CD D9 23 02 00 00
{95} normal block at 0x00000223D9CDB0B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x00000223D9CCBD00, 16 bytes long.
Data: < # > B0 A2 CD D9 23 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x00000223D9CDA2B0, 40 bytes long.
Data: < # # > 00 BD CC D9 23 02 00 00 B0 B0 CD D9 23 02 00 00
{72} normal block at 0x00000223D9CCBE90, 16 bytes long.
Data: < > 80 EA 9A 0F F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000223D9CCBF30, 16 bytes long.
Data: <@ > 40 E9 9A 0F F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000223D9CCBC60, 16 bytes long.
Data: < W > F8 57 97 0F F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000223D9CCB850, 16 bytes long.
Data: < W > D8 57 97 0F F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000223D9CCC750, 16 bytes long.
Data: <P > 50 04 97 0F F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000223D9CCBCB0, 16 bytes long.
Data: <0 > 30 04 97 0F F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000223D9CCC570, 16 bytes long.
Data: < > E0 02 97 0F F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000223D9CCC4D0, 16 bytes long.
Data: < > 10 04 97 0F F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000223D9CCC2F0, 16 bytes long.
Data: <p > 70 04 97 0F F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000223D9CCC6B0, 16 bytes long.
Data: < > 18 C0 95 0F F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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