Task 38582379
| Name | HIF2A_A21_A06_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND0232_0 |
| Workunit | 31546700 |
| Created | 13 Dec 2025, 3:23:00 UTC |
| Sent | 13 Dec 2025, 3:23:02 UTC |
| Report deadline | 18 Dec 2025, 3:23:02 UTC |
| Received | 13 Dec 2025, 6:02:01 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 642459 |
| Run time | 2 hours 38 min 59 sec |
| CPU time | 3 hours 0 min 55 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 109,327.48 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 543.32 MB |
| Peak swap size | 18.98 GB |
| Peak disk usage | 2.97 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:25:15 (25416): wrapper (7.9.26016): starting
10:25:15 (25416): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A06_0.pdb
QB_A21_A06_0.xml
QB_A21_A06_equil.pdb
QB_A21_A06.inpcrd
QB_A21_A06_input.yaml
QB_A21_A06_mdlambda.pdb
QB_A21_A06_min.pdb
QB_A21_A06_npt.pdb
QB_A21_A06.pdb
QB_A21_A06.prmtop
QB_A21_A06_sys.xml
QB_A21_A06_therm.pdb
run.bat
run.sh
10:25:16 (25416): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:25:16 (25416): 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\1\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\1\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
13:01:34 (25416): C:/Windows/system32/cmd.exe exited; CPU time 10855.562500
13:01:34 (25416): 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: 136275939 bytes.
Dumping objects ->
{3835316} normal block at 0x000001C7FE21E790, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835305} normal block at 0x000001C7FE21E720, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835294} normal block at 0x000001C7FE21E6B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835283} normal block at 0x000001C7FE21E5D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835272} normal block at 0x000001C7FE21E870, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835241} normal block at 0x000001C78009AD30, 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) : {3835228} normal block at 0x000001C7FE2164C0, 8 bytes long.
Data: < þÇ > 00 00 14 FE C7 01 00 00
{3833957} normal block at 0x000001C7FE216BF0, 8 bytes long.
Data: < Y Ç > 20 59 13 80 C7 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001C7FE221460, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001C7FE21C960, 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 0x000001C7FE223030, 16 bytes long.
Data: < 6"þÇ > 98 36 22 FE C7 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001C7FE222DB0, 16 bytes long.
Data: <p6"þÇ > 70 36 22 FE C7 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C7FE21B7A0, 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 0x000001C7FE222A40, 16 bytes long.
Data: <H6"þÇ > 48 36 22 FE C7 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C7FE2227C0, 16 bytes long.
Data: < 6"þÇ > 20 36 22 FE C7 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C7FE222FE0, 16 bytes long.
Data: <ø5"þÇ > F8 35 22 FE C7 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C7FE222860, 16 bytes long.
Data: <Ð5"þÇ > D0 35 22 FE C7 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C7FE21CE60, 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 0x000001C7FE2230D0, 16 bytes long.
Data: < ± þÇ > 18 B1 20 FE C7 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C7FE21BDA0, 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 0x000001C7FE2231C0, 16 bytes long.
Data: <ð° þÇ > F0 B0 20 FE C7 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C7FE2229A0, 16 bytes long.
Data: <È° þÇ > C8 B0 20 FE C7 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C7FE223260, 16 bytes long.
Data: < ° þÇ > A0 B0 20 FE C7 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C7FE222F90, 16 bytes long.
Data: <x° þÇ > 78 B0 20 FE C7 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C7FE222EA0, 16 bytes long.
Data: <P° þÇ > 50 B0 20 FE C7 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C7FE222450, 16 bytes long.
Data: <(° þÇ > 28 B0 20 FE C7 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C7FE21BAA0, 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 0x000001C7FE222E50, 16 bytes long.
Data: < ° þÇ > 00 B0 20 FE C7 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C7FE20B000, 320 bytes long.
Data: <P."þÇ  º!þÇ > 50 2E 22 FE C7 01 00 00 A0 BA 21 FE C7 01 00 00
{274} normal block at 0x000001C7FE222C70, 16 bytes long.
Data: <°5"þÇ > B0 35 22 FE C7 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C7FE223300, 16 bytes long.
Data: < 5"þÇ > 88 35 22 FE C7 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C7FE21B980, 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 0x000001C7FE222F40, 16 bytes long.
Data: <`5"þÇ > 60 35 22 FE C7 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C7FE21B260, 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 0x000001C7FE222770, 16 bytes long.
Data: <¨4"þÇ > A8 34 22 FE C7 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C7FE222C20, 16 bytes long.
Data: < 4"þÇ > 80 34 22 FE C7 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C7FE2224A0, 16 bytes long.
Data: <X4"þÇ > 58 34 22 FE C7 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C7FE222B80, 16 bytes long.
Data: <04"þÇ > 30 34 22 FE C7 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C7FE2229F0, 16 bytes long.
Data: < 4"þÇ > 08 34 22 FE C7 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C7FE222680, 16 bytes long.
Data: <à3"þÇ > E0 33 22 FE C7 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C7FE2223B0, 16 bytes long.
Data: <0Ó!þÇ > 30 D3 21 FE C7 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C7FE21D330, 40 bytes long.
Data: <°#"þÇ 0­ Ç > B0 23 22 FE C7 01 00 00 30 AD 09 80 C7 01 00 00
{260} normal block at 0x000001C7FE222400, 16 bytes long.
Data: <À3"þÇ > C0 33 22 FE C7 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001C7FE222720, 16 bytes long.
Data: < 3"þÇ > 98 33 22 FE C7 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001C7FE21B140, 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 0x000001C7FE222E00, 16 bytes long.
Data: <p3"þÇ > 70 33 22 FE C7 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001C7FE223370, 992 bytes long.
Data: < ."þÇ @±!þÇ > 00 2E 22 FE C7 01 00 00 40 B1 21 FE C7 01 00 00
{92} normal block at 0x000001C7FE21B200, 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 0x000001C7FE216AB0, 16 bytes long.
Data: <ÀÒ!þÇ > C0 D2 21 FE C7 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001C7FE21D2C0, 40 bytes long.
Data: <°j!þÇ ²!þÇ > B0 6A 21 FE C7 01 00 00 00 B2 21 FE C7 01 00 00
{69} normal block at 0x000001C7FE216DD0, 16 bytes long.
Data: < ê] ö > 80 EA 5D 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C7FE2169C0, 16 bytes long.
Data: <@é] ö > 40 E9 5D 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C7FE216C40, 16 bytes long.
Data: <øWZ ö > F8 57 5A 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C7FE216970, 16 bytes long.
Data: <ØWZ ö > D8 57 5A 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C7FE216920, 16 bytes long.
Data: <P Z ö > 50 04 5A 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C7FE2168D0, 16 bytes long.
Data: <0 Z ö > 30 04 5A 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C7FE216790, 16 bytes long.
Data: <à Z ö > E0 02 5A 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C7FE216BA0, 16 bytes long.
Data: < Z ö > 10 04 5A 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001C7FE216830, 16 bytes long.
Data: <p Z ö > 70 04 5A 90 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001C7FE216510, 16 bytes long.
Data: < ÀX ö > 18 C0 58 90 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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