Task 38581486
| Name | HIF2A_A31_A23_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND9701_0 |
| Workunit | 31546007 |
| Created | 12 Dec 2025, 10:49:50 UTC |
| Sent | 12 Dec 2025, 10:50:14 UTC |
| Report deadline | 17 Dec 2025, 10:50:14 UTC |
| Received | 13 Dec 2025, 3:20:26 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 625876 |
| Run time | 4 hours 20 min 31 sec |
| CPU time | 4 hours 20 min 31 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 6,807.95 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 435.96 MB |
| Peak swap size | 6.42 GB |
| Peak disk usage | 2.94 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
00:03:46 (29592): wrapper (7.9.26016): starting
00:03:46 (29592): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A23_0.pdb
QB_A31_A23_0.xml
QB_A31_A23_equil.pdb
QB_A31_A23.inpcrd
QB_A31_A23_input.yaml
QB_A31_A23_mdlambda.pdb
QB_A31_A23_min.pdb
QB_A31_A23_npt.pdb
QB_A31_A23.pdb
QB_A31_A23.prmtop
QB_A31_A23_sys.xml
QB_A31_A23_therm.pdb
run.bat
run.sh
00:03:47 (29592): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:03:47 (29592): 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\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 'C:\ProgramData\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.
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
04:19:55 (29592): C:/Windows/system32/cmd.exe exited; CPU time 15631.156250
04:19:55 (29592): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 296154495 bytes.
Dumping objects ->
{3835524} normal block at 0x000002485173AF30, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835513} normal block at 0x000002485173A2F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835502} normal block at 0x000002485173A8A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835491} normal block at 0x000002485173A980, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835480} normal block at 0x000002485173AEC0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835449} normal block at 0x0000024853348190, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835438} normal block at 0x000002485170C0A0, 200 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) : {3835435} normal block at 0x000002485170E430, 8 bytes long.
Data: < ­QH > 00 00 AD 51 48 02 00 00
{3834712} normal block at 0x000002485170BE80, 200 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833975} normal block at 0x000002485170E6B0, 8 bytes long.
Data: <@ë~QH > 40 EB 7E 51 48 02 00 00
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x0000024851701D80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x0000024851703370, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{303} normal block at 0x0000024851717680, 16 bytes long.
Data: <h qQH > 68 7F 71 51 48 02 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x0000024851717630, 16 bytes long.
Data: <@ qQH > 40 7F 71 51 48 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000024851710E30, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{300} normal block at 0x0000024851717B80, 16 bytes long.
Data: < qQH > 18 7F 71 51 48 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000024851717860, 16 bytes long.
Data: <ð~qQH > F0 7E 71 51 48 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000024851716CD0, 16 bytes long.
Data: <È~qQH > C8 7E 71 51 48 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000024851717040, 16 bytes long.
Data: < ~qQH > A0 7E 71 51 48 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000024851713160, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{295} normal block at 0x0000024851717450, 16 bytes long.
Data: < ÁoQH > 08 C1 6F 51 48 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000024851710710, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{293} normal block at 0x00000248517172C0, 16 bytes long.
Data: <àÀoQH > E0 C0 6F 51 48 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000024851717B30, 16 bytes long.
Data: <¸ÀoQH > B8 C0 6F 51 48 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000024851717A40, 16 bytes long.
Data: < ÀoQH > 90 C0 6F 51 48 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000024851716EB0, 16 bytes long.
Data: <hÀoQH > 68 C0 6F 51 48 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000024851717720, 16 bytes long.
Data: <@ÀoQH > 40 C0 6F 51 48 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000024851716E60, 16 bytes long.
Data: < ÀoQH > 18 C0 6F 51 48 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000024851711310, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{285} normal block at 0x0000024851717950, 16 bytes long.
Data: <ð¿oQH > F0 BF 6F 51 48 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000248516FBFF0, 320 bytes long.
Data: <PyqQH qQH > 50 79 71 51 48 02 00 00 10 13 71 51 48 02 00 00
{283} normal block at 0x0000024851717AE0, 16 bytes long.
Data: < ~qQH > 80 7E 71 51 48 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000024851717400, 16 bytes long.
Data: <X~qQH > 58 7E 71 51 48 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000024851710EF0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{280} normal block at 0x0000024851717BD0, 16 bytes long.
Data: <0~qQH > 30 7E 71 51 48 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000248517112B0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{278} normal block at 0x0000024851716E10, 16 bytes long.
Data: <x}qQH > 78 7D 71 51 48 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000248517173B0, 16 bytes long.
Data: <P}qQH > 50 7D 71 51 48 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000248517175E0, 16 bytes long.
Data: <(}qQH > 28 7D 71 51 48 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000248517171D0, 16 bytes long.
Data: < }qQH > 00 7D 71 51 48 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000024851717270, 16 bytes long.
Data: <Ø|qQH > D8 7C 71 51 48 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000248517179F0, 16 bytes long.
Data: <°|qQH > B0 7C 71 51 48 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000024851717810, 16 bytes long.
Data: <06qQH > 30 36 71 51 48 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000024851713630, 40 bytes long.
Data: < xqQH 4SH > 10 78 71 51 48 02 00 00 90 81 34 53 48 02 00 00
{269} normal block at 0x00000248517170E0, 16 bytes long.
Data: < |qQH > 90 7C 71 51 48 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000248517179A0, 16 bytes long.
Data: <h|qQH > 68 7C 71 51 48 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000024851711250, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{266} normal block at 0x0000024851716D70, 16 bytes long.
Data: <@|qQH > 40 7C 71 51 48 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000024851717C40, 992 bytes long.
Data: <pmqQH P qQH > 70 6D 71 51 48 02 00 00 50 12 71 51 48 02 00 00
{101} normal block at 0x0000024851710A70, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{100} normal block at 0x000002485170F060, 16 bytes long.
Data: < 0qQH > 10 30 71 51 48 02 00 00 00 00 00 00 00 00 00 00
{99} normal block at 0x0000024851713010, 40 bytes long.
Data: <`ðpQH p qQH > 60 F0 70 51 48 02 00 00 70 0A 71 51 48 02 00 00
{78} normal block at 0x000002485170E570, 16 bytes long.
Data: < ê-$ö > 80 EA 2D 24 F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x000002485170EA70, 16 bytes long.
Data: <@é-$ö > 40 E9 2D 24 F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000002485170E890, 16 bytes long.
Data: <øW*$ö > F8 57 2A 24 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000002485170ED90, 16 bytes long.
Data: <ØW*$ö > D8 57 2A 24 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000002485170EF70, 16 bytes long.
Data: <P *$ö > 50 04 2A 24 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000002485170E3E0, 16 bytes long.
Data: <0 *$ö > 30 04 2A 24 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002485170E700, 16 bytes long.
Data: <à *$ö > E0 02 2A 24 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002485170E840, 16 bytes long.
Data: < *$ö > 10 04 2A 24 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002485170EB60, 16 bytes long.
Data: <p *$ö > 70 04 2A 24 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002485170EE80, 16 bytes long.
Data: < À($ö > 18 C0 28 24 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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