Task 38582817
| Name | HIF2A_A20_A37_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND0385_0 |
| Workunit | 31547060 |
| Created | 13 Dec 2025, 12:25:15 UTC |
| Sent | 13 Dec 2025, 12:25:16 UTC |
| Report deadline | 18 Dec 2025, 12:25:16 UTC |
| Received | 13 Dec 2025, 22:19:25 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 630191 |
| Run time | 3 hours 30 min 54 sec |
| CPU time | 3 hours 21 min 50 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 15,396.66 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 515.68 MB |
| Peak swap size | 12.53 GB |
| Peak disk usage | 3.67 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:27:02 (92152): wrapper (7.9.26016): starting
07:27:02 (92152): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A37_0.pdb
QB_A20_A37_0.xml
QB_A20_A37_equil.pdb
QB_A20_A37.inpcrd
QB_A20_A37_input.yaml
QB_A20_A37_mdlambda.pdb
QB_A20_A37_min.pdb
QB_A20_A37_npt.pdb
QB_A20_A37.pdb
QB_A20_A37.prmtop
QB_A20_A37_sys.xml
QB_A20_A37_therm.pdb
run.bat
run.sh
07:27:04 (92152): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:27:04 (92152): 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\26\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\26\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.
15:43:48 (24616): wrapper (7.9.26016): starting
15:43:48 (24616): 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\26\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
17:18:11 (24616): C:/Windows/system32/cmd.exe exited; CPU time 5444.578125
17:18:11 (24616): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 118241937 bytes.
Dumping objects ->
{1900} normal block at 0x0000015881BA5900, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1889} normal block at 0x0000015881BA5510, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1878} normal block at 0x0000015881BA5430, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1867} normal block at 0x0000015881BA5AC0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1856} normal block at 0x0000015881BA56D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1825} normal block at 0x0000015881B8F770, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1814} normal block at 0x0000015881B8B9C0, 140 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) : {1811} normal block at 0x0000015881BA6040, 8 bytes long.
Data: < X > 00 00 1E 82 58 01 00 00
{1051} normal block at 0x0000015881B907F0, 140 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 0x0000015881BA6C70, 8 bytes long.
Data: < t X > 20 74 BA 81 58 01 00 00
{298} normal block at 0x0000015881B91DE0, 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 0x0000015881BA6A90, 16 bytes long.
Data: <(s X > 28 73 BA 81 58 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000015881BA6220, 16 bytes long.
Data: < s X > 00 73 BA 81 58 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000015881BA0430, 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 0x0000015881BA6E50, 16 bytes long.
Data: < r X > D8 72 BA 81 58 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000015881BA6CC0, 16 bytes long.
Data: < r X > B0 72 BA 81 58 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000015881BA6810, 16 bytes long.
Data: < r X > 88 72 BA 81 58 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000015881BA6F90, 16 bytes long.
Data: <`r X > 60 72 BA 81 58 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000015881BA5660, 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 0x0000015881BA61D0, 16 bytes long.
Data: <h X > 68 19 BA 81 58 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000015881BA06D0, 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 0x0000015881BA64F0, 16 bytes long.
Data: <@ X > 40 19 BA 81 58 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000015881BA6A40, 16 bytes long.
Data: < X > 18 19 BA 81 58 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000015881BA69F0, 16 bytes long.
Data: < X > F0 18 BA 81 58 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000015881BA69A0, 16 bytes long.
Data: < X > C8 18 BA 81 58 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000015881BA6C20, 16 bytes long.
Data: < X > A0 18 BA 81 58 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000015881BA6310, 16 bytes long.
Data: <x X > 78 18 BA 81 58 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000015881BA00D0, 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 0x0000015881BA6180, 16 bytes long.
Data: <P X > 50 18 BA 81 58 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000015881BA1850, 320 bytes long.
Data: < a X X > 80 61 BA 81 58 01 00 00 D0 00 BA 81 58 01 00 00
{277} normal block at 0x0000015881BA6540, 16 bytes long.
Data: <@r X > 40 72 BA 81 58 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000015881BA6D60, 16 bytes long.
Data: < r X > 18 72 BA 81 58 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000015881BA09D0, 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 0x0000015881BA67C0, 16 bytes long.
Data: < q X > F0 71 BA 81 58 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000015881BA0730, 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 0x0000015881BA66D0, 16 bytes long.
Data: <8q X > 38 71 BA 81 58 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000015881BA63B0, 16 bytes long.
Data: < q X > 10 71 BA 81 58 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000015881BA64A0, 16 bytes long.
Data: < p X > E8 70 BA 81 58 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000015881BA62C0, 16 bytes long.
Data: < p X > C0 70 BA 81 58 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000015881BA6EA0, 16 bytes long.
Data: < p X > 98 70 BA 81 58 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000015881BA60E0, 16 bytes long.
Data: <pp X > 70 70 BA 81 58 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000015881BA6590, 16 bytes long.
Data: < U X > 80 55 BA 81 58 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000015881BA5580, 40 bytes long.
Data: < e X p X > 90 65 BA 81 58 01 00 00 70 F7 B8 81 58 01 00 00
{263} normal block at 0x0000015881BA6BD0, 16 bytes long.
Data: <Pp X > 50 70 BA 81 58 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000015881BA6D10, 16 bytes long.
Data: <(p X > 28 70 BA 81 58 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000015881B9FF50, 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 0x0000015881BA6950, 16 bytes long.
Data: < p X > 00 70 BA 81 58 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000015881BA7000, 992 bytes long.
Data: <Pi X P X > 50 69 BA 81 58 01 00 00 50 FF B9 81 58 01 00 00
{95} normal block at 0x0000015881B9FE90, 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 0x0000015881B9DC90, 16 bytes long.
Data: < X > C0 E3 B8 81 58 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x0000015881B8E3C0, 40 bytes long.
Data: < X X > 90 DC B9 81 58 01 00 00 90 FE B9 81 58 01 00 00
{72} normal block at 0x0000015881B9E410, 16 bytes long.
Data: < o > 80 EA 6F EF F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000015881B9E6E0, 16 bytes long.
Data: <@ o > 40 E9 6F EF F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000015881B9E5F0, 16 bytes long.
Data: < Wl > F8 57 6C EF F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000015881B9E730, 16 bytes long.
Data: < Wl > D8 57 6C EF F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000015881B9E500, 16 bytes long.
Data: <P l > 50 04 6C EF F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000015881B9DD80, 16 bytes long.
Data: <0 l > 30 04 6C EF F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000015881B9E460, 16 bytes long.
Data: < l > E0 02 6C EF F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000015881B9E0F0, 16 bytes long.
Data: < l > 10 04 6C EF F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000015881B9E2D0, 16 bytes long.
Data: <p l > 70 04 6C EF F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000015881B9E3C0, 16 bytes long.
Data: < j > 18 C0 6A EF F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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