Task 38583169
| Name | HIF2A_A40_A15_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND8111_0 |
| Workunit | 31547348 |
| Created | 13 Dec 2025, 21:26:44 UTC |
| Sent | 13 Dec 2025, 21:26:49 UTC |
| Report deadline | 18 Dec 2025, 21:26:49 UTC |
| Received | 17 Dec 2025, 16:59:00 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 623141 |
| Run time | 6 hours 7 min 43 sec |
| CPU time | 5 hours 58 min 53 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 4,382.26 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 450.14 MB |
| Peak swap size | 3.27 GB |
| Peak disk usage | 2.97 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:38:05 (22580): wrapper (7.9.26016): starting
23:38:05 (22580): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A40_A15_0.pdb
QB_A40_A15_0.xml
QB_A40_A15_equil.pdb
QB_A40_A15.inpcrd
QB_A40_A15_input.yaml
QB_A40_A15_mdlambda.pdb
QB_A40_A15_min.pdb
QB_A40_A15_npt.pdb
QB_A40_A15.pdb
QB_A40_A15.prmtop
QB_A40_A15_sys.xml
QB_A40_A15_therm.pdb
run.bat
run.sh
23:38:06 (22580): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:38:06 (22580): 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:\Documents\Fred\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:\Documents\Fred\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.
07:35:30 (14408): wrapper (7.9.26016): starting
07:35:30 (14408): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\Documents\Fred\Boinc\slots\0\tmp already exists.
07:38:22 (18596): wrapper (7.9.26016): starting
07:38:22 (18596): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\Documents\Fred\Boinc\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
08:46:41 (17548): wrapper (7.9.26016): starting
08:46:41 (17548): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\Documents\Fred\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
13:42:54 (17548): C:/Windows/system32/cmd.exe exited; CPU time 17454.734375
13:42:54 (17548): called boinc_finish(0)
0 bytes in 0 Free Blocks.
442 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: 283316384 bytes.
Dumping objects ->
{1592} normal block at 0x000001E93B1FB640, 64 bytes long.
Data: <PATH=D:\Document> 50 41 54 48 3D 44 3A 5C 44 6F 63 75 6D 65 6E 74
{1581} normal block at 0x000001E93B1F3160, 48 bytes long.
Data: <HOME=D:\Document> 48 4F 4D 45 3D 44 3A 5C 44 6F 63 75 6D 65 6E 74
{1570} normal block at 0x000001E93B1F3400, 48 bytes long.
Data: <TMP=D:\Documents> 54 4D 50 3D 44 3A 5C 44 6F 63 75 6D 65 6E 74 73
{1559} normal block at 0x000001E93B1F3080, 48 bytes long.
Data: <TEMP=D:\Document> 54 45 4D 50 3D 44 3A 5C 44 6F 63 75 6D 65 6E 74
{1548} normal block at 0x000001E93B1F3010, 48 bytes long.
Data: <TMPDIR=D:\Docume> 54 4D 50 44 49 52 3D 44 3A 5C 44 6F 63 75 6D 65
{1517} normal block at 0x000001E93B1F3ED0, 64 bytes long.
Data: <PATH=D:\Document> 50 41 54 48 3D 44 3A 5C 44 6F 63 75 6D 65 6E 74
{1506} normal block at 0x000001E93B1F3E30, 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) : {1503} normal block at 0x000001E93B1F9280, 8 bytes long.
Data: < :; > 00 00 3A 3B E9 01 00 00
{895} normal block at 0x000001E93B1E3500, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{303} normal block at 0x000001E93B1F86F0, 8 bytes long.
Data: < ; > D0 9A 1F 3B E9 01 00 00
{294} normal block at 0x000001E93B1E73A0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x000001E93B1F9000, 16 bytes long.
Data: < ; > D8 99 1F 3B E9 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001E93B1F9410, 16 bytes long.
Data: < ; > B0 99 1F 3B E9 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001E93B1F4910, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x000001E93B1F93C0, 16 bytes long.
Data: < ; > 88 99 1F 3B E9 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E93B1F9370, 16 bytes long.
Data: <` ; > 60 99 1F 3B E9 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001E93B1F8A60, 16 bytes long.
Data: <8 ; > 38 99 1F 3B E9 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E93B1F91E0, 16 bytes long.
Data: < ; > 10 99 1F 3B E9 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E93B1F3240, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x000001E93B1F8A10, 16 bytes long.
Data: <X2 ; > 58 32 1E 3B E9 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E93B1F43D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x000001E93B1F9190, 16 bytes long.
Data: <02 ; > 30 32 1E 3B E9 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E93B1F8880, 16 bytes long.
Data: < 2 ; > 08 32 1E 3B E9 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E93B1F8830, 16 bytes long.
Data: < 1 ; > E0 31 1E 3B E9 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E93B1F8920, 16 bytes long.
Data: < 1 ; > B8 31 1E 3B E9 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E93B1F90F0, 16 bytes long.
Data: < 1 ; > 90 31 1E 3B E9 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E93B1F8AB0, 16 bytes long.
Data: <h1 ; > 68 31 1E 3B E9 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E93B1F4A90, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x000001E93B1F8790, 16 bytes long.
Data: <@1 ; > 40 31 1E 3B E9 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E93B1E3140, 320 bytes long.
Data: < ; J ; > 90 87 1F 3B E9 01 00 00 90 4A 1F 3B E9 01 00 00
{273} normal block at 0x000001E93B1F8740, 16 bytes long.
Data: < ; > F0 98 1F 3B E9 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E93B1F9320, 16 bytes long.
Data: < ; > C8 98 1F 3B E9 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E93B1F49D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x000001E93B1F9140, 16 bytes long.
Data: < ; > A0 98 1F 3B E9 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E93B1F4310, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x000001E93B1F8EC0, 16 bytes long.
Data: < ; > E8 97 1F 3B E9 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E93B1F90A0, 16 bytes long.
Data: < ; > C0 97 1F 3B E9 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E93B1F92D0, 16 bytes long.
Data: < ; > 98 97 1F 3B E9 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E93B1F8F10, 16 bytes long.
Data: <p ; > 70 97 1F 3B E9 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E93B1F9050, 16 bytes long.
Data: <H ; > 48 97 1F 3B E9 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E93B1F9230, 16 bytes long.
Data: < ; > 20 97 1F 3B E9 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E93B1F8CE0, 16 bytes long.
Data: <P5 ; > 50 35 1F 3B E9 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001E93B1F3550, 40 bytes long.
Data: < ; > ; > E0 8C 1F 3B E9 01 00 00 D0 3E 1F 3B E9 01 00 00
{259} normal block at 0x000001E93B1F8C90, 16 bytes long.
Data: < ; > 00 97 1F 3B E9 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001E93B1F9640, 16 bytes long.
Data: < ; > D8 96 1F 3B E9 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001E93B1F4670, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x000001E93B1F87E0, 16 bytes long.
Data: < ; > B0 96 1F 3B E9 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001E93B1F96B0, 992 bytes long.
Data: < ; pF ; > E0 87 1F 3B E9 01 00 00 70 46 1F 3B E9 01 00 00
{91} normal block at 0x000001E93B1F4370, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x000001E93B1ED620, 16 bytes long.
Data: < 3 ; > 20 33 1F 3B E9 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001E93B1F3320, 40 bytes long.
Data: < ; pC ; > 20 D6 1E 3B E9 01 00 00 70 43 1F 3B E9 01 00 00
{68} normal block at 0x000001E93B1ED440, 16 bytes long.
Data: < - > 80 EA B1 2D F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E93B1ED760, 16 bytes long.
Data: <@ - > 40 E9 B1 2D F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E93B1EDDA0, 16 bytes long.
Data: < W - > F8 57 AE 2D F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E93B1ED990, 16 bytes long.
Data: < W - > D8 57 AE 2D F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E93B1EDC60, 16 bytes long.
Data: <P - > 50 04 AE 2D F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E93B1EDB70, 16 bytes long.
Data: <0 - > 30 04 AE 2D F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E93B1ED8F0, 16 bytes long.
Data: < - > E0 02 AE 2D F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001E93B1ED850, 16 bytes long.
Data: < - > 10 04 AE 2D F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001E93B1ECFE0, 16 bytes long.
Data: <p - > 70 04 AE 2D F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001E93B1EDD00, 16 bytes long.
Data: < - > 18 C0 AC 2D F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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