Task 38582280
| Name | HIF2A_A41_A01_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND6271_0 |
| Workunit | 31546614 |
| Created | 13 Dec 2025, 0:48:09 UTC |
| Sent | 13 Dec 2025, 0:48:15 UTC |
| Report deadline | 18 Dec 2025, 0:48:15 UTC |
| Received | 13 Dec 2025, 3:59:22 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 643791 |
| Run time | 3 hours 0 min 35 sec |
| CPU time | 2 hours 40 min 30 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 82,583.30 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 479.30 MB |
| Peak swap size | 12.80 GB |
| Peak disk usage | 2.96 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
17:59:12 (12452): wrapper (7.9.26016): starting
17:59:12 (12452): 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
17:59:13 (12452): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:59:13 (12452): 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
20:58:45 (12452): C:/Windows/system32/cmd.exe exited; CPU time 9630.328125
20:58:45 (12452): 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: 242371663 bytes.
Dumping objects ->
{3835197} normal block at 0x00000174DCE06400, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835186} normal block at 0x00000174DCE06470, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835175} normal block at 0x00000174DCE065C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835164} normal block at 0x00000174DCE061D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835153} normal block at 0x00000174DCE06390, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835122} normal block at 0x00000174DEB0A830, 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) : {3835109} normal block at 0x00000174DCDFDAB0, 8 bytes long.
Data: < ×Üt > 00 00 D7 DC 74 01 00 00
{3833953} normal block at 0x00000174DCDFD790, 8 bytes long.
Data: <à4¶Þt > E0 34 B6 DE 74 01 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000174DCDF0F60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000174DCDF1B60, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x00000174DCE04B70, 16 bytes long.
Data: <8_àÜt > 38 5F E0 DC 74 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000174DCE05160, 16 bytes long.
Data: < _àÜt > 10 5F E0 DC 74 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000174DCE01530, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x00000174DCE057A0, 16 bytes long.
Data: <è^àÜt > E8 5E E0 DC 74 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000174DCE04FD0, 16 bytes long.
Data: <À^àÜt > C0 5E E0 DC 74 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000174DCE055C0, 16 bytes long.
Data: < ^àÜt > 98 5E E0 DC 74 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000174DCE05390, 16 bytes long.
Data: <p^àÜt > 70 5E E0 DC 74 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000174DCE064E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x00000174DCE05110, 16 bytes long.
Data: <h÷ÞÜt > 68 F7 DE DC 74 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000174DCE01170, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x00000174DCE054D0, 16 bytes long.
Data: <@÷ÞÜt > 40 F7 DE DC 74 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000174DCE04F80, 16 bytes long.
Data: < ÷ÞÜt > 18 F7 DE DC 74 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000174DCE04850, 16 bytes long.
Data: <ðöÞÜt > F0 F6 DE DC 74 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000174DCE04B20, 16 bytes long.
Data: <ÈöÞÜt > C8 F6 DE DC 74 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000174DCE04DA0, 16 bytes long.
Data: < öÞÜt > A0 F6 DE DC 74 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000174DCE052A0, 16 bytes long.
Data: <xöÞÜt > 78 F6 DE DC 74 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000174DCE01350, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x00000174DCE05340, 16 bytes long.
Data: <PöÞÜt > 50 F6 DE DC 74 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000174DCDEF650, 320 bytes long.
Data: <@SàÜt P àÜt > 40 53 E0 DC 74 01 00 00 50 13 E0 DC 74 01 00 00
{272} normal block at 0x00000174DCE04940, 16 bytes long.
Data: <P^àÜt > 50 5E E0 DC 74 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000174DCE04F30, 16 bytes long.
Data: <(^àÜt > 28 5E E0 DC 74 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000174DCE014D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x00000174DCE050C0, 16 bytes long.
Data: < ^àÜt > 00 5E E0 DC 74 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000174DCE01470, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x00000174DCE04DF0, 16 bytes long.
Data: <H]àÜt > 48 5D E0 DC 74 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000174DCE04EE0, 16 bytes long.
Data: < ]àÜt > 20 5D E0 DC 74 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000174DCE05070, 16 bytes long.
Data: <ø\àÜt > F8 5C E0 DC 74 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000174DCE05480, 16 bytes long.
Data: <Ð\àÜt > D0 5C E0 DC 74 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000174DCE04AD0, 16 bytes long.
Data: <¨\àÜt > A8 5C E0 DC 74 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000174DCE04E90, 16 bytes long.
Data: < \àÜt > 80 5C E0 DC 74 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000174DCE05430, 16 bytes long.
Data: <`åÞÜt > 60 E5 DE DC 74 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000174DCDEE560, 40 bytes long.
Data: <0TàÜt 0¨°Þt > 30 54 E0 DC 74 01 00 00 30 A8 B0 DE 74 01 00 00
{258} normal block at 0x00000174DCE05020, 16 bytes long.
Data: <`\àÜt > 60 5C E0 DC 74 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000174DCE052F0, 16 bytes long.
Data: <8\àÜt > 38 5C E0 DC 74 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000174DCE013B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x00000174DCE048F0, 16 bytes long.
Data: < \àÜt > 10 5C E0 DC 74 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x00000174DCE05C10, 992 bytes long.
Data: <ðHàÜt ° àÜt > F0 48 E0 DC 74 01 00 00 B0 13 E0 DC 74 01 00 00
{90} normal block at 0x00000174DCE01110, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x00000174DCDFD510, 16 bytes long.
Data: <À àÜt > C0 07 E0 DC 74 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x00000174DCE007C0, 40 bytes long.
Data: < ÕßÜt àÜt > 10 D5 DF DC 74 01 00 00 10 11 E0 DC 74 01 00 00
{67} normal block at 0x00000174DCDFDC40, 16 bytes long.
Data: < ê5èö > 80 EA 35 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000174DCDFD880, 16 bytes long.
Data: <@é5èö > 40 E9 35 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000174DCDFDB00, 16 bytes long.
Data: <øW2èö > F8 57 32 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000174DCDFD600, 16 bytes long.
Data: <ØW2èö > D8 57 32 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000174DCDFD6F0, 16 bytes long.
Data: <P 2èö > 50 04 32 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000174DCDFD830, 16 bytes long.
Data: <0 2èö > 30 04 32 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000174DCDFDD30, 16 bytes long.
Data: <à 2èö > E0 02 32 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000174DCDFD2E0, 16 bytes long.
Data: < 2èö > 10 04 32 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000174DCDFD650, 16 bytes long.
Data: <p 2èö > 70 04 32 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000174DCDFD290, 16 bytes long.
Data: < À0èö > 18 C0 30 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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