Task 38582304
| Name | HIF2A_A21_A02_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND8590_0 |
| Workunit | 31546633 |
| Created | 13 Dec 2025, 1:23:52 UTC |
| Sent | 13 Dec 2025, 1:23:56 UTC |
| Report deadline | 18 Dec 2025, 1:23:56 UTC |
| Received | 13 Dec 2025, 10:34:31 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 627177 |
| Run time | 9 hours 2 min 58 sec |
| CPU time | 7 hours 33 min 32 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,958.76 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 447.37 MB |
| Peak swap size | 3.46 GB |
| Peak disk usage | 4.16 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:28:23 (10752): wrapper (7.9.26016): starting
17:28:23 (10752): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A02_0.pdb
QB_A21_A02_0.xml
QB_A21_A02_equil.pdb
QB_A21_A02.inpcrd
QB_A21_A02_input.yaml
QB_A21_A02_mdlambda.pdb
QB_A21_A02_min.pdb
QB_A21_A02_npt.pdb
QB_A21_A02.pdb
QB_A21_A02.prmtop
QB_A21_A02_sys.xml
QB_A21_A02_therm.pdb
run.bat
run.sh
17:28:34 (10752): Library/usr/bin/tar.exe exited; CPU time 0.437500
17:28:34 (10752): 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\9\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\9\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.
20:34:29 (15460): wrapper (7.9.26016): starting
20:34:29 (15460): 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\9\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
02:33:04 (15460): C:/Windows/system32/cmd.exe exited; CPU time 17696.187500
02:33:04 (15460): 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: 269607376 bytes.
Dumping objects ->
{1854} normal block at 0x00000288DCA20730, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1843} normal block at 0x00000288DCA208F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1832} normal block at 0x00000288DCA205E0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1821} normal block at 0x00000288DCA207A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1810} normal block at 0x00000288DCA20880, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1779} normal block at 0x00000288DCA0F210, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1768} normal block at 0x00000288DCA0B460, 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) : {1765} normal block at 0x00000288DCA27720, 8 bytes long.
Data: < > 00 00 ED DC 88 02 00 00
{1019} normal block at 0x00000288DCA0ED30, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{305} normal block at 0x00000288DCA272C0, 8 bytes long.
Data: < > C0 84 A2 DC 88 02 00 00
{296} normal block at 0x00000288DCA119A0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x00000288DCA27EA0, 16 bytes long.
Data: < > C8 83 A2 DC 88 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000288DCA27F90, 16 bytes long.
Data: < > A0 83 A2 DC 88 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000288DCA21030, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x00000288DCA276D0, 16 bytes long.
Data: <x > 78 83 A2 DC 88 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000288DCA27E50, 16 bytes long.
Data: <P > 50 83 A2 DC 88 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000288DCA27C70, 16 bytes long.
Data: <( > 28 83 A2 DC 88 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000288DCA278B0, 16 bytes long.
Data: < > 00 83 A2 DC 88 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000288DCA20650, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x00000288DCA27270, 16 bytes long.
Data: < > C8 E3 A0 DC 88 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000288DCA216F0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x00000288DCA27360, 16 bytes long.
Data: < > A0 E3 A0 DC 88 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000288DCA27590, 16 bytes long.
Data: <x > 78 E3 A0 DC 88 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000288DCA27180, 16 bytes long.
Data: <P > 50 E3 A0 DC 88 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000288DCA27B30, 16 bytes long.
Data: <( > 28 E3 A0 DC 88 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000288DCA27810, 16 bytes long.
Data: < > 00 E3 A0 DC 88 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000288DCA27540, 16 bytes long.
Data: < > D8 E2 A0 DC 88 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000288DCA20E50, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x00000288DCA27AE0, 16 bytes long.
Data: < > B0 E2 A0 DC 88 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000288DCA0E2B0, 320 bytes long.
Data: < z P > E0 7A A2 DC 88 02 00 00 50 0E A2 DC 88 02 00 00
{275} normal block at 0x00000288DCA274A0, 16 bytes long.
Data: < > E0 82 A2 DC 88 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000288DCA27A90, 16 bytes long.
Data: < > B8 82 A2 DC 88 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000288DCA20F10, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x00000288DCA28030, 16 bytes long.
Data: < > 90 82 A2 DC 88 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000288DCA21270, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x00000288DCA27220, 16 bytes long.
Data: < > D8 81 A2 DC 88 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000288DCA27A40, 16 bytes long.
Data: < > B0 81 A2 DC 88 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000288DCA27FE0, 16 bytes long.
Data: < > 88 81 A2 DC 88 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000288DCA27130, 16 bytes long.
Data: <` > 60 81 A2 DC 88 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000288DCA27450, 16 bytes long.
Data: <8 > 38 81 A2 DC 88 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000288DCA27DB0, 16 bytes long.
Data: < > 10 81 A2 DC 88 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000288DCA273B0, 16 bytes long.
Data: < > C0 06 A2 DC 88 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000288DCA206C0, 40 bytes long.
Data: < s > B0 73 A2 DC 88 02 00 00 10 F2 A0 DC 88 02 00 00
{261} normal block at 0x00000288DCA279F0, 16 bytes long.
Data: < > F0 80 A2 DC 88 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000288DCA27770, 16 bytes long.
Data: < > C8 80 A2 DC 88 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000288DCA20DF0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x00000288DCA279A0, 16 bytes long.
Data: < > A0 80 A2 DC 88 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000288DCA280A0, 992 bytes long.
Data: < y > A0 79 A2 DC 88 02 00 00 F0 0D A2 DC 88 02 00 00
{93} normal block at 0x00000288DCA21750, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x00000288DCA1D620, 16 bytes long.
Data: < > D0 C5 A0 DC 88 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x00000288DCA0C5D0, 40 bytes long.
Data: < P > 20 D6 A1 DC 88 02 00 00 50 17 A2 DC 88 02 00 00
{70} normal block at 0x00000288DCA1DF80, 16 bytes long.
Data: < > 80 EA D4 15 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000288DCA1D350, 16 bytes long.
Data: <@ > 40 E9 D4 15 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000288DCA1D5D0, 16 bytes long.
Data: < W > F8 57 D1 15 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000288DCA1D490, 16 bytes long.
Data: < W > D8 57 D1 15 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000288DCA1D8A0, 16 bytes long.
Data: <P > 50 04 D1 15 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000288DCA1DBC0, 16 bytes long.
Data: <0 > 30 04 D1 15 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000288DCA1DC60, 16 bytes long.
Data: < > E0 02 D1 15 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000288DCA1DD50, 16 bytes long.
Data: < > 10 04 D1 15 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000288DCA1DE90, 16 bytes long.
Data: <p > 70 04 D1 15 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000288DCA1D300, 16 bytes long.
Data: < > 18 C0 CF 15 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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