Task 38583214
| Name | HIF2A_A41_A03_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND8223_0 |
| Workunit | 31547385 |
| Created | 13 Dec 2025, 22:37:22 UTC |
| Sent | 13 Dec 2025, 22:37:26 UTC |
| Report deadline | 18 Dec 2025, 22:37:26 UTC |
| Received | 14 Dec 2025, 1:22:50 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 639244 |
| Run time | 2 hours 43 min 51 sec |
| CPU time | 2 hours 32 min 24 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 7,256.16 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 483.65 MB |
| Peak swap size | 6.44 GB |
| Peak disk usage | 2.97 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:38:39 (36804): wrapper (7.9.26016): starting
16:38:39 (36804): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A03_0.pdb
QB_A41_A03_0.xml
QB_A41_A03_equil.pdb
QB_A41_A03.inpcrd
QB_A41_A03_input.yaml
QB_A41_A03_mdlambda.pdb
QB_A41_A03_min.pdb
QB_A41_A03_npt.pdb
QB_A41_A03.pdb
QB_A41_A03.prmtop
QB_A41_A03_sys.xml
QB_A41_A03_therm.pdb
run.bat
run.sh
16:38:40 (36804): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:38:40 (36804): 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\15\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\15\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
19:21:55 (36804): C:/Windows/system32/cmd.exe exited; CPU time 9144.609375
19:21:55 (36804): 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: 228693841 bytes.
Dumping objects ->
{3835570} normal block at 0x0000027097E45230, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835559} normal block at 0x0000027097E44F90, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835548} normal block at 0x0000027097E450E0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835537} normal block at 0x0000027097E44CF0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835526} normal block at 0x0000027097E453F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835495} normal block at 0x0000027099A0BA20, 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) : {3835482} normal block at 0x0000027097E3D530, 8 bytes long.
Data: < p > 00 00 1B 98 70 02 00 00
{3833959} normal block at 0x0000027097E3D490, 8 bytes long.
Data: < Øâ—p > A0 D8 E2 97 70 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000027097E30DD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000027097E32710, 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 0x0000027097E45D60, 16 bytes long.
Data: <èkä—p > E8 6B E4 97 70 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000027097E46300, 16 bytes long.
Data: <Àkä—p > C0 6B E4 97 70 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000027097E3FA30, 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 0x0000027097E45E00, 16 bytes long.
Data: < kä—p > 98 6B E4 97 70 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000027097E461C0, 16 bytes long.
Data: <pkä—p > 70 6B E4 97 70 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000027097E45900, 16 bytes long.
Data: <Hkä—p > 48 6B E4 97 70 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000027097E46850, 16 bytes long.
Data: < kä—p > 20 6B E4 97 70 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000027097E45380, 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 0x0000027097E46350, 16 bytes long.
Data: <Ø ã—p > D8 08 E3 97 70 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000027097E3FEB0, 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 0x0000027097E46490, 16 bytes long.
Data: <° ã—p > B0 08 E3 97 70 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000027097E45D10, 16 bytes long.
Data: < ã—p > 88 08 E3 97 70 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000027097E45DB0, 16 bytes long.
Data: <` ã—p > 60 08 E3 97 70 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000027097E45F90, 16 bytes long.
Data: <8 ã—p > 38 08 E3 97 70 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000027097E46620, 16 bytes long.
Data: < ã—p > 10 08 E3 97 70 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000027097E46800, 16 bytes long.
Data: <è ã—p > E8 07 E3 97 70 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000027097E3F9D0, 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 0x0000027097E45BD0, 16 bytes long.
Data: <À ã—p > C0 07 E3 97 70 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000027097E307C0, 320 bytes long.
Data: <Ð[ä—p Ðùã—p > D0 5B E4 97 70 02 00 00 D0 F9 E3 97 70 02 00 00
{275} normal block at 0x0000027097E462B0, 16 bytes long.
Data: < kä—p > 00 6B E4 97 70 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000027097E45AE0, 16 bytes long.
Data: <Øjä—p > D8 6A E4 97 70 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000027097E3FD90, 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 0x0000027097E46530, 16 bytes long.
Data: <°jä—p > B0 6A E4 97 70 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000027097E3FFD0, 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 0x0000027097E45A90, 16 bytes long.
Data: <øiä—p > F8 69 E4 97 70 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000027097E46580, 16 bytes long.
Data: <Ðiä—p > D0 69 E4 97 70 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000027097E46170, 16 bytes long.
Data: <¨iä—p > A8 69 E4 97 70 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000027097E46120, 16 bytes long.
Data: < iä—p > 80 69 E4 97 70 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000027097E46440, 16 bytes long.
Data: <Xiä—p > 58 69 E4 97 70 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000027097E45B30, 16 bytes long.
Data: <0iä—p > 30 69 E4 97 70 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000027097E45CC0, 16 bytes long.
Data: <`Mä—p > 60 4D E4 97 70 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000027097E44D60, 40 bytes long.
Data: <À\ä—p º  p > C0 5C E4 97 70 02 00 00 20 BA A0 99 70 02 00 00
{261} normal block at 0x0000027097E46760, 16 bytes long.
Data: < iä—p > 10 69 E4 97 70 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000027097E45B80, 16 bytes long.
Data: <èhä—p > E8 68 E4 97 70 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000027097E401B0, 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 0x0000027097E45EA0, 16 bytes long.
Data: <Àhä—p > C0 68 E4 97 70 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000027097E468C0, 992 bytes long.
Data: < ^ä—p ° ä—p > A0 5E E4 97 70 02 00 00 B0 01 E4 97 70 02 00 00
{93} normal block at 0x0000027097E3F5B0, 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 0x0000027097E3DDF0, 16 bytes long.
Data: <pïâ—p > 70 EF E2 97 70 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000027097E2EF70, 40 bytes long.
Data: <ðÝã—p °õã—p > F0 DD E3 97 70 02 00 00 B0 F5 E3 97 70 02 00 00
{70} normal block at 0x0000027097E3E020, 16 bytes long.
Data: < ê qö > 80 EA 8D 71 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000027097E3D8A0, 16 bytes long.
Data: <@é qö > 40 E9 8D 71 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000027097E3D3A0, 16 bytes long.
Data: <øWŠqö > F8 57 8A 71 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000027097E3D440, 16 bytes long.
Data: <ØWŠqö > D8 57 8A 71 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000027097E3E160, 16 bytes long.
Data: <P Šqö > 50 04 8A 71 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000027097E3D850, 16 bytes long.
Data: <0 Šqö > 30 04 8A 71 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000027097E3D300, 16 bytes long.
Data: <à Šqö > E0 02 8A 71 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000027097E3DCB0, 16 bytes long.
Data: < Šqö > 10 04 8A 71 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000027097E3DFD0, 16 bytes long.
Data: <p Šqö > 70 04 8A 71 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000027097E3D6C0, 16 bytes long.
Data: < À qö > 18 C0 88 71 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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