Task 38581552
| Name | HIF2A_A41_A01_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND6271_0 |
| Workunit | 31546071 |
| Created | 12 Dec 2025, 10:51:59 UTC |
| Sent | 12 Dec 2025, 10:52:27 UTC |
| Report deadline | 17 Dec 2025, 10:52:27 UTC |
| Received | 12 Dec 2025, 15:30:48 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 642459 |
| Run time | 4 hours 4 min 58 sec |
| CPU time | 4 hours 4 min 58 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 | 531.70 MB |
| Peak swap size | 18.97 GB |
| Peak disk usage | 2.93 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:55:48 (19764): wrapper (7.9.26016): starting
18:55:48 (19764): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A01_0.pdb
QB_A41_A01_0.xml
QB_A41_A01_equil.pdb
QB_A41_A01.inpcrd
QB_A41_A01_input.yaml
QB_A41_A01_mdlambda.pdb
QB_A41_A01_min.pdb
QB_A41_A01_npt.pdb
QB_A41_A01.pdb
QB_A41_A01.prmtop
QB_A41_A01_sys.xml
QB_A41_A01_therm.pdb
run.bat
run.sh
18:55:50 (19764): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:55:50 (19764): 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
22:30:18 (19764): C:/Windows/system32/cmd.exe exited; CPU time 14698.609375
22:30:18 (19764): 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: 209280567 bytes.
Dumping objects ->
{3835316} normal block at 0x000001939B62EA90, 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 0x000001939B62E940, 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 0x000001939B62EA20, 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 0x000001939B62E8D0, 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 0x000001939B62E6A0, 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 0x000001939D43ABB0, 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 0x000001939B626F00, 8 bytes long.
Data: < Y›“ > 00 00 59 9B 93 01 00 00
{3833957} normal block at 0x000001939B626E10, 8 bytes long.
Data: <àŒI “ > E0 8C 49 9D 93 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001939B631450, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001939B62C950, 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 0x000001939B633110, 16 bytes long.
Data: < 6c›“ > 88 36 63 9B 93 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001939B6325D0, 16 bytes long.
Data: <`6c›“ > 60 36 63 9B 93 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001939B62B070, 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 0x000001939B632530, 16 bytes long.
Data: <86c›“ > 38 36 63 9B 93 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001939B632580, 16 bytes long.
Data: < 6c›“ > 10 36 63 9B 93 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001939B632B70, 16 bytes long.
Data: <è5c›“ > E8 35 63 9B 93 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001939B6328F0, 16 bytes long.
Data: <À5c›“ > C0 35 63 9B 93 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001939B62D010, 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 0x000001939B632F30, 16 bytes long.
Data: < ­a›“ > 08 AD 61 9B 93 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001939B62B2B0, 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 0x000001939B632B20, 16 bytes long.
Data: <à¬a›“ > E0 AC 61 9B 93 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001939B632490, 16 bytes long.
Data: <¸¬a›“ > B8 AC 61 9B 93 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001939B6332A0, 16 bytes long.
Data: < ¬a›“ > 90 AC 61 9B 93 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001939B6331B0, 16 bytes long.
Data: <h¬a›“ > 68 AC 61 9B 93 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001939B632FD0, 16 bytes long.
Data: <@¬a›“ > 40 AC 61 9B 93 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001939B632DA0, 16 bytes long.
Data: < ¬a›“ > 18 AC 61 9B 93 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001939B62B670, 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 0x000001939B632AD0, 16 bytes long.
Data: <ð«a›“ > F0 AB 61 9B 93 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001939B61ABF0, 320 bytes long.
Data: <Ð*c›“ p¶b›“ > D0 2A 63 9B 93 01 00 00 70 B6 62 9B 93 01 00 00
{274} normal block at 0x000001939B632440, 16 bytes long.
Data: < 5c›“ > A0 35 63 9B 93 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001939B632850, 16 bytes long.
Data: <x5c›“ > 78 35 63 9B 93 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001939B62BD30, 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 0x000001939B632990, 16 bytes long.
Data: <P5c›“ > 50 35 63 9B 93 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001939B62B910, 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 0x000001939B632C60, 16 bytes long.
Data: < 4c›“ > 98 34 63 9B 93 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001939B632710, 16 bytes long.
Data: <p4c›“ > 70 34 63 9B 93 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001939B633020, 16 bytes long.
Data: <H4c›“ > 48 34 63 9B 93 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001939B633250, 16 bytes long.
Data: < 4c›“ > 20 34 63 9B 93 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001939B632760, 16 bytes long.
Data: <ø3c›“ > F8 33 63 9B 93 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001939B6332F0, 16 bytes long.
Data: <Ð3c›“ > D0 33 63 9B 93 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001939B632800, 16 bytes long.
Data: <`Ñb›“ > 60 D1 62 9B 93 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001939B62D160, 40 bytes long.
Data: < (c›“ °«C “ > 00 28 63 9B 93 01 00 00 B0 AB 43 9D 93 01 00 00
{260} normal block at 0x000001939B6328A0, 16 bytes long.
Data: <°3c›“ > B0 33 63 9B 93 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001939B632A30, 16 bytes long.
Data: < 3c›“ > 88 33 63 9B 93 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001939B62B010, 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 0x000001939B6327B0, 16 bytes long.
Data: <`3c›“ > 60 33 63 9B 93 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001939B633360, 992 bytes long.
Data: <°'c›“ °b›“ > B0 27 63 9B 93 01 00 00 10 B0 62 9B 93 01 00 00
{92} normal block at 0x000001939B62AF50, 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 0x000001939B627040, 16 bytes long.
Data: < Íb›“ > 00 CD 62 9B 93 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001939B62CD00, 40 bytes long.
Data: <@pb›“ P¯b›“ > 40 70 62 9B 93 01 00 00 50 AF 62 9B 93 01 00 00
{69} normal block at 0x000001939B626A00, 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 0x000001939B626640, 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 0x000001939B626D70, 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 0x000001939B626E60, 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 0x000001939B626500, 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 0x000001939B626D20, 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 0x000001939B626CD0, 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 0x000001939B626C80, 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 0x000001939B626320, 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 0x000001939B626DC0, 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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