Task 38582509
| Name | HIF2A_A41_A19_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND7946_0 |
| Workunit | 31546816 |
| Created | 13 Dec 2025, 6:20:24 UTC |
| Sent | 13 Dec 2025, 6:20:30 UTC |
| Report deadline | 18 Dec 2025, 6:20:30 UTC |
| Received | 14 Dec 2025, 4:58:51 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 585486 |
| Run time | 3 hours 21 min 52 sec |
| CPU time | 3 hours 8 min 31 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 21,380.30 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 450.15 MB |
| Peak swap size | 6.50 GB |
| Peak disk usage | 4.04 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
05:35:15 (12544): wrapper (7.9.26016): starting
05:35:15 (12544): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A19_0.pdb
QB_A41_A19_0.xml
QB_A41_A19_equil.pdb
QB_A41_A19.inpcrd
QB_A41_A19_input.yaml
QB_A41_A19_mdlambda.pdb
QB_A41_A19_min.pdb
QB_A41_A19_npt.pdb
QB_A41_A19.pdb
QB_A41_A19.prmtop
QB_A41_A19_sys.xml
QB_A41_A19_therm.pdb
run.bat
run.sh
05:35:19 (12544): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:35:19 (12544): 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\3\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\3\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835168} normal block at 0x000001C78677E0F0, 8 bytes long.
Data: < p > 00 00 70 86 C7 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000001C78676D8D0, 1080 bytes long.
Data: < F 8 > FC 46 00 00 CD CD CD CD 38 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001C786771440, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
21:00:00 (30712): wrapper (7.9.26016): starting
21:00:00 (30712): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\3\tmp already exists.
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
22:57:30 (30712): C:/Windows/system32/cmd.exe exited; CPU time 6624.062500
22:57:30 (30712): 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: 140688150 bytes.
Dumping objects ->
{1601} normal block at 0x000002EDBB825280, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1590} normal block at 0x000002EDBB825210, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1579} normal block at 0x000002EDBB825600, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1568} normal block at 0x000002EDBB825520, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1557} normal block at 0x000002EDBB8252F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1526} normal block at 0x000002EDBB80F480, 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) : {1513} normal block at 0x000002EDBB8264C0, 8 bytes long.
Data: < > 00 00 B9 BB ED 02 00 00
{306} normal block at 0x000002EDBB8260B0, 8 bytes long.
Data: < n > F0 6E 82 BB ED 02 00 00
{297} normal block at 0x000002EDBB811EE0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000002EDBB826330, 16 bytes long.
Data: < m > F8 6D 82 BB ED 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002EDBB825F70, 16 bytes long.
Data: < m > D0 6D 82 BB ED 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002EDBB81FE50, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000002EDBB826470, 16 bytes long.
Data: < m > A8 6D 82 BB ED 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002EDBB825B10, 16 bytes long.
Data: < m > 80 6D 82 BB ED 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002EDBB8262E0, 16 bytes long.
Data: <Xm > 58 6D 82 BB ED 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002EDBB8261A0, 16 bytes long.
Data: <0m > 30 6D 82 BB ED 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002EDBB8251A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000002EDBB825DE0, 16 bytes long.
Data: < > 18 09 81 BB ED 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002EDBB8204B0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000002EDBB825FC0, 16 bytes long.
Data: < > F0 08 81 BB ED 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002EDBB825D40, 16 bytes long.
Data: < > C8 08 81 BB ED 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002EDBB825CF0, 16 bytes long.
Data: < > A0 08 81 BB ED 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002EDBB825CA0, 16 bytes long.
Data: <x > 78 08 81 BB ED 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002EDBB8266A0, 16 bytes long.
Data: <P > 50 08 81 BB ED 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002EDBB826650, 16 bytes long.
Data: <( > 28 08 81 BB ED 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002EDBB81FA90, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000002EDBB8261F0, 16 bytes long.
Data: < > 00 08 81 BB ED 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002EDBB810800, 320 bytes long.
Data: < a > F0 61 82 BB ED 02 00 00 90 FA 81 BB ED 02 00 00
{276} normal block at 0x000002EDBB826240, 16 bytes long.
Data: < m > 10 6D 82 BB ED 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002EDBB826600, 16 bytes long.
Data: < l > E8 6C 82 BB ED 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002EDBB820390, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000002EDBB8267E0, 16 bytes long.
Data: < l > C0 6C 82 BB ED 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002EDBB81FD90, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000002EDBB825C50, 16 bytes long.
Data: < l > 08 6C 82 BB ED 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002EDBB826150, 16 bytes long.
Data: < k > E0 6B 82 BB ED 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002EDBB8265B0, 16 bytes long.
Data: < k > B8 6B 82 BB ED 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002EDBB826A60, 16 bytes long.
Data: < k > 90 6B 82 BB ED 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002EDBB825D90, 16 bytes long.
Data: <hk > 68 6B 82 BB ED 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002EDBB826290, 16 bytes long.
Data: <@k > 40 6B 82 BB ED 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002EDBB8266F0, 16 bytes long.
Data: <0Q > 30 51 82 BB ED 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002EDBB825130, 40 bytes long.
Data: < f > F0 66 82 BB ED 02 00 00 80 F4 80 BB ED 02 00 00
{262} normal block at 0x000002EDBB826060, 16 bytes long.
Data: < k > 20 6B 82 BB ED 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002EDBB826380, 16 bytes long.
Data: < j > F8 6A 82 BB ED 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002EDBB81FA30, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000002EDBB826A10, 16 bytes long.
Data: < j > D0 6A 82 BB ED 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002EDBB826AD0, 992 bytes long.
Data: < j 0 > 10 6A 82 BB ED 02 00 00 30 FA 81 BB ED 02 00 00
{94} normal block at 0x000002EDBB81FAF0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000002EDBB81E240, 16 bytes long.
Data: < > F0 E4 80 BB ED 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000002EDBB80E4F0, 40 bytes long.
Data: <@ > 40 E2 81 BB ED 02 00 00 F0 FA 81 BB ED 02 00 00
{71} normal block at 0x000002EDBB81E290, 16 bytes long.
Data: < )0 > 80 EA 29 30 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002EDBB81D5C0, 16 bytes long.
Data: <@ )0 > 40 E9 29 30 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002EDBB81D570, 16 bytes long.
Data: < W&0 > F8 57 26 30 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002EDBB81DC50, 16 bytes long.
Data: < W&0 > D8 57 26 30 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002EDBB81D520, 16 bytes long.
Data: <P &0 > 50 04 26 30 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002EDBB81DDE0, 16 bytes long.
Data: <0 &0 > 30 04 26 30 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002EDBB81D7F0, 16 bytes long.
Data: < &0 > E0 02 26 30 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002EDBB81E1F0, 16 bytes long.
Data: < &0 > 10 04 26 30 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002EDBB81D4D0, 16 bytes long.
Data: <p &0 > 70 04 26 30 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002EDBB81D480, 16 bytes long.
Data: < $0 > 18 C0 24 30 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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