Task 38581426
| Name | HIF2A_A21_A37_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND8489_0 |
| Workunit | 31545949 |
| Created | 12 Dec 2025, 10:47:54 UTC |
| Sent | 12 Dec 2025, 10:48:07 UTC |
| Report deadline | 17 Dec 2025, 10:48:07 UTC |
| Received | 12 Dec 2025, 22:20:17 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 626120 |
| Run time | 4 hours 30 min 31 sec |
| CPU time | 4 hours 2 min 13 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,961.96 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 467.64 MB |
| Peak swap size | 6.48 GB |
| Peak disk usage | 2.94 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
11:35:48 (6420): wrapper (7.9.26016): starting
11:35:48 (6420): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A37_0.pdb
QB_A21_A37_0.xml
QB_A21_A37_equil.pdb
QB_A21_A37.inpcrd
QB_A21_A37_input.yaml
QB_A21_A37_mdlambda.pdb
QB_A21_A37_min.pdb
QB_A21_A37_npt.pdb
QB_A21_A37.pdb
QB_A21_A37.prmtop
QB_A21_A37_sys.xml
QB_A21_A37_therm.pdb
run.bat
run.sh
11:35:49 (6420): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:35:49 (6420): 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\17\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\17\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.
13:00:07 (7196): wrapper (7.9.26016): starting
13:00:07 (7196): 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\17\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
16:18:47 (7196): C:/Windows/system32/cmd.exe exited; CPU time 10544.312500
16:18:47 (7196): 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: 186028285 bytes.
Dumping objects ->
{1861} normal block at 0x000001A701174850, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1850} normal block at 0x000001A701174BD0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1839} normal block at 0x000001A701174930, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1828} normal block at 0x000001A7011749A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1817} normal block at 0x000001A701174700, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1786} normal block at 0x000001A7011601A0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1773} normal block at 0x000001A701175C30, 8 bytes long.
Data: < b > 00 00 62 01 A7 01 00 00
{304} normal block at 0x000001A7011753C0, 8 bytes long.
Data: < b > F0 62 17 01 A7 01 00 00
{295} normal block at 0x000001A701161CC0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000001A701175370, 16 bytes long.
Data: < a > F8 61 17 01 A7 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001A701175AF0, 16 bytes long.
Data: < a > D0 61 17 01 A7 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001A701170480, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000001A701175DC0, 16 bytes long.
Data: < a > A8 61 17 01 A7 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001A7011754B0, 16 bytes long.
Data: < a > 80 61 17 01 A7 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001A701175320, 16 bytes long.
Data: <Xa > 58 61 17 01 A7 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001A7011759B0, 16 bytes long.
Data: <0a > 30 61 17 01 A7 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001A701174E00, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000001A701175640, 16 bytes long.
Data: < > D8 B2 15 01 A7 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001A701170B40, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000001A701175730, 16 bytes long.
Data: < > B0 B2 15 01 A7 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001A7011752D0, 16 bytes long.
Data: < > 88 B2 15 01 A7 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001A701175A00, 16 bytes long.
Data: <` > 60 B2 15 01 A7 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001A701175280, 16 bytes long.
Data: <8 > 38 B2 15 01 A7 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001A701175960, 16 bytes long.
Data: < > 10 B2 15 01 A7 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001A701175E10, 16 bytes long.
Data: < > E8 B1 15 01 A7 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001A701170900, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000001A701175190, 16 bytes long.
Data: < > C0 B1 15 01 A7 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001A70115B1C0, 320 bytes long.
Data: < Q > 90 51 17 01 A7 01 00 00 00 09 17 01 A7 01 00 00
{274} normal block at 0x000001A701175500, 16 bytes long.
Data: < a > 10 61 17 01 A7 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001A701175230, 16 bytes long.
Data: < ` > E8 60 17 01 A7 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001A7011708A0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000001A701175910, 16 bytes long.
Data: < ` > C0 60 17 01 A7 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001A701170840, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000001A701175460, 16 bytes long.
Data: < ` > 08 60 17 01 A7 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001A7011758C0, 16 bytes long.
Data: < _ > E0 5F 17 01 A7 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001A7011751E0, 16 bytes long.
Data: < _ > B8 5F 17 01 A7 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001A701175410, 16 bytes long.
Data: < _ > 90 5F 17 01 A7 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001A7011750F0, 16 bytes long.
Data: <h_ > 68 5F 17 01 A7 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001A701175050, 16 bytes long.
Data: <@_ > 40 5F 17 01 A7 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001A701175C80, 16 bytes long.
Data: < M > 90 4D 17 01 A7 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001A701174D90, 40 bytes long.
Data: < \ > 80 5C 17 01 A7 01 00 00 A0 01 16 01 A7 01 00 00
{260} normal block at 0x000001A701175B90, 16 bytes long.
Data: < _ > 20 5F 17 01 A7 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001A701175820, 16 bytes long.
Data: < ^ > F8 5E 17 01 A7 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001A701170C60, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000001A701175140, 16 bytes long.
Data: < ^ > D0 5E 17 01 A7 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001A701175ED0, 992 bytes long.
Data: <@Q ` > 40 51 17 01 A7 01 00 00 60 0C 17 01 A7 01 00 00
{92} normal block at 0x000001A701170AE0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000001A70116D530, 16 bytes long.
Data: <P > 50 DA 15 01 A7 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001A70115DA50, 40 bytes long.
Data: <0 > 30 D5 16 01 A7 01 00 00 E0 0A 17 01 A7 01 00 00
{69} normal block at 0x000001A70116D440, 16 bytes long.
Data: < } > 80 EA 7D 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001A70116D260, 16 bytes long.
Data: <@ } > 40 E9 7D 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001A70116D3A0, 16 bytes long.
Data: < Wz > F8 57 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001A70116D170, 16 bytes long.
Data: < Wz > D8 57 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001A70116D300, 16 bytes long.
Data: <P z > 50 04 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001A70116D710, 16 bytes long.
Data: <0 z > 30 04 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001A70116CE00, 16 bytes long.
Data: < z > E0 02 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001A70116D7B0, 16 bytes long.
Data: < z > 10 04 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001A70116D6C0, 16 bytes long.
Data: <p z > 70 04 7A 06 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001A70116D9E0, 16 bytes long.
Data: < x > 18 C0 78 06 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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