Task 38582154
| Name | HIF2A_A03_A42_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND7896_0 |
| Workunit | 31546514 |
| Created | 12 Dec 2025, 22:19:12 UTC |
| Sent | 12 Dec 2025, 22:19:17 UTC |
| Report deadline | 17 Dec 2025, 22:19:17 UTC |
| Received | 13 Dec 2025, 1:13:15 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 645418 |
| Run time | 2 hours 50 min 6 sec |
| CPU time | 2 hours 44 min 37 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 9,857.13 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 475.56 MB |
| Peak swap size | 5.00 GB |
| Peak disk usage | 2.97 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
06:23:52 (7260): wrapper (7.9.26016): starting
06:23:52 (7260): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A42_0.pdb
QB_A03_A42_0.xml
QB_A03_A42_equil.pdb
QB_A03_A42.inpcrd
QB_A03_A42_input.yaml
QB_A03_A42_mdlambda.pdb
QB_A03_A42_min.pdb
QB_A03_A42_npt.pdb
QB_A03_A42.pdb
QB_A03_A42.prmtop
QB_A03_A42_sys.xml
QB_A03_A42_therm.pdb
run.bat
run.sh
06:23:53 (7260): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:23:53 (7260): 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
09:12:54 (7260): C:/Windows/system32/cmd.exe exited; CPU time 9877.828125
09:12:54 (7260): 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: 138742819 bytes.
Dumping objects ->
{3835349} normal block at 0x0000027649EF6E10, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835338} normal block at 0x0000027649EF74A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835327} normal block at 0x0000027649EF70B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835316} normal block at 0x0000027649EF7430, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835305} normal block at 0x0000027649EF7120, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835274} normal block at 0x000002764BF747A0, 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) : {3835261} normal block at 0x0000027649EEDDE0, 8 bytes long.
Data: < 9Jv > 00 00 39 4A 76 02 00 00
{3834069} normal block at 0x0000027649EED840, 8 bytes long.
Data: < Iv > 00 DC ED 49 76 02 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000027649EE0F10, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000027649EE2650, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x0000027649EF5D40, 16 bytes long.
Data: <Xl Iv > 58 6C EF 49 76 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000027649EF6100, 16 bytes long.
Data: <0l Iv > 30 6C EF 49 76 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000027649EF0310, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x0000027649EF6010, 16 bytes long.
Data: < l Iv > 08 6C EF 49 76 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000027649EF5CF0, 16 bytes long.
Data: < k Iv > E0 6B EF 49 76 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000027649EF5700, 16 bytes long.
Data: < k Iv > B8 6B EF 49 76 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000027649EF5BB0, 16 bytes long.
Data: < k Iv > 90 6B EF 49 76 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000027649EF7200, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x0000027649EF5A20, 16 bytes long.
Data: < Iv > 08 19 EF 49 76 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000027649EF05B0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x0000027649EF5F70, 16 bytes long.
Data: < Iv > E0 18 EF 49 76 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000027649EF5B60, 16 bytes long.
Data: < Iv > B8 18 EF 49 76 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000027649EF63D0, 16 bytes long.
Data: < Iv > 90 18 EF 49 76 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000027649EF59D0, 16 bytes long.
Data: <h Iv > 68 18 EF 49 76 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000027649EF5980, 16 bytes long.
Data: <@ Iv > 40 18 EF 49 76 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000027649EF5AC0, 16 bytes long.
Data: < Iv > 18 18 EF 49 76 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000027649EF04F0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x0000027649EF58E0, 16 bytes long.
Data: < Iv > F0 17 EF 49 76 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000027649EF17F0, 320 bytes long.
Data: < X Iv Iv > E0 58 EF 49 76 02 00 00 F0 04 EF 49 76 02 00 00
{279} normal block at 0x0000027649EF5F20, 16 bytes long.
Data: <pk Iv > 70 6B EF 49 76 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000027649EF5E80, 16 bytes long.
Data: <Hk Iv > 48 6B EF 49 76 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000027649EF08B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x0000027649EF57A0, 16 bytes long.
Data: < k Iv > 20 6B EF 49 76 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000027649EEFE90, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x0000027649EF5890, 16 bytes long.
Data: <hj Iv > 68 6A EF 49 76 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000027649EF5CA0, 16 bytes long.
Data: <@j Iv > 40 6A EF 49 76 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000027649EF56B0, 16 bytes long.
Data: < j Iv > 18 6A EF 49 76 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000027649EF64C0, 16 bytes long.
Data: < i Iv > F0 69 EF 49 76 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000027649EF5840, 16 bytes long.
Data: < i Iv > C8 69 EF 49 76 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000027649EF61A0, 16 bytes long.
Data: < i Iv > A0 69 EF 49 76 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000027649EF5C00, 16 bytes long.
Data: < Iv > 80 08 EE 49 76 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000027649EE0880, 40 bytes long.
Data: < \ Iv G Kv > 00 5C EF 49 76 02 00 00 A0 47 F7 4B 76 02 00 00
{265} normal block at 0x0000027649EF5930, 16 bytes long.
Data: < i Iv > 80 69 EF 49 76 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000027649EF5FC0, 16 bytes long.
Data: <Xi Iv > 58 69 EF 49 76 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000027649EF0490, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x0000027649EF5ED0, 16 bytes long.
Data: <0i Iv > 30 69 EF 49 76 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000027649EF6930, 992 bytes long.
Data: < ^ Iv Iv > D0 5E EF 49 76 02 00 00 90 04 EF 49 76 02 00 00
{97} normal block at 0x0000027649EF0190, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x0000027649EEDCF0, 16 bytes long.
Data: < Iv > 90 E8 ED 49 76 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x0000027649EDE890, 40 bytes long.
Data: < Iv Iv > F0 DC EE 49 76 02 00 00 90 01 EF 49 76 02 00 00
{72} normal block at 0x0000027649EEE420, 16 bytes long.
Data: < ZW > 80 EA 5A 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000027649EEDC00, 16 bytes long.
Data: <@ ZW > 40 E9 5A 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000027649EEE5B0, 16 bytes long.
Data: < WWW > F8 57 57 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000027649EEE290, 16 bytes long.
Data: < WWW > D8 57 57 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000027649EEE240, 16 bytes long.
Data: <P WW > 50 04 57 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000027649EEDC50, 16 bytes long.
Data: <0 WW > 30 04 57 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000027649EEDD90, 16 bytes long.
Data: < WW > E0 02 57 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000027649EEE330, 16 bytes long.
Data: < WW > 10 04 57 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000027649EEDB10, 16 bytes long.
Data: <p WW > 70 04 57 57 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000027649EEE560, 16 bytes long.
Data: < UW > 18 C0 55 57 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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