Task 38582443
| Name | HIF2A_A21_A08_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND1239_0 |
| Workunit | 31546756 |
| Created | 13 Dec 2025, 4:49:11 UTC |
| Sent | 13 Dec 2025, 4:49:14 UTC |
| Report deadline | 18 Dec 2025, 4:49:14 UTC |
| Received | 13 Dec 2025, 9:07:12 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 545155 |
| Run time | 3 hours 59 min 22 sec |
| CPU time | 3 hours 52 min 41 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 16,316.12 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 427.16 MB |
| Peak swap size | 3.46 GB |
| Peak disk usage | 2.97 GB |
Stderr output
<core_client_version>7.16.20</core_client_version>
<![CDATA[
<stderr_txt>
21:02:12 (187752): wrapper (7.9.26016): starting
21:02:12 (187752): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A08_0.pdb
QB_A21_A08_0.xml
QB_A21_A08_equil.pdb
QB_A21_A08.inpcrd
QB_A21_A08_input.yaml
QB_A21_A08_mdlambda.pdb
QB_A21_A08_min.pdb
QB_A21_A08_npt.pdb
QB_A21_A08.pdb
QB_A21_A08.prmtop
QB_A21_A08_sys.xml
QB_A21_A08_therm.pdb
run.bat
run.sh
21:02:20 (187752): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:02:20 (187752): 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
01:02:32 (187752): C:/Windows/system32/cmd.exe exited; CPU time 13961.937500
01:02:32 (187752): 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: 188656303 bytes.
Dumping objects ->
{3835355} normal block at 0x000002359BC18240, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835344} normal block at 0x000002359BC17D00, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835333} normal block at 0x000002359BC186A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835322} normal block at 0x000002359BC17FA0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835311} normal block at 0x000002359BC18400, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835280} normal block at 0x000002359BC18A00, 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) : {3835267} normal block at 0x000002359BBE7DB0, 8 bytes long.
Data: < ¼›5 > 00 00 BC 9B 35 02 00 00
{3833975} normal block at 0x000002359BBE74A0, 8 bytes long.
Data: <°4‡ 5 > B0 34 87 9D 35 02 00 00
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x000002359BBF0EB0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x000002359BBF1DF0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{303} normal block at 0x000002359BBF2490, 16 bytes long.
Data: < H¿›5 > 18 48 BF 9B 35 02 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x000002359BBF2DF0, 16 bytes long.
Data: <ðG¿›5 > F0 47 BF 9B 35 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000002359BBEBC40, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{300} normal block at 0x000002359BBF2440, 16 bytes long.
Data: <ÈG¿›5 > C8 47 BF 9B 35 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000002359BBF2670, 16 bytes long.
Data: < G¿›5 > A0 47 BF 9B 35 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000002359BBF23A0, 16 bytes long.
Data: <xG¿›5 > 78 47 BF 9B 35 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002359BBF2A30, 16 bytes long.
Data: <PG¿›5 > 50 47 BF 9B 35 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002359BBEE520, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{295} normal block at 0x000002359BBF22B0, 16 bytes long.
Data: < ¿›5 > 88 1D BF 9B 35 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002359BBEC420, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{293} normal block at 0x000002359BBF2DA0, 16 bytes long.
Data: <` ¿›5 > 60 1D BF 9B 35 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002359BBF25D0, 16 bytes long.
Data: <8 ¿›5 > 38 1D BF 9B 35 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002359BBF2260, 16 bytes long.
Data: < ¿›5 > 10 1D BF 9B 35 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002359BBF2760, 16 bytes long.
Data: <è ¿›5 > E8 1C BF 9B 35 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002359BBF2350, 16 bytes long.
Data: <À ¿›5 > C0 1C BF 9B 35 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002359BBF2120, 16 bytes long.
Data: < ¿›5 > 98 1C BF 9B 35 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002359BBEC0C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{285} normal block at 0x000002359BBF2CB0, 16 bytes long.
Data: <p ¿›5 > 70 1C BF 9B 35 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002359BBF1C70, 320 bytes long.
Data: <°,¿›5 ÀÀ¾›5 > B0 2C BF 9B 35 02 00 00 C0 C0 BE 9B 35 02 00 00
{283} normal block at 0x000002359BBF29E0, 16 bytes long.
Data: <0G¿›5 > 30 47 BF 9B 35 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002359BBF1EF0, 16 bytes long.
Data: < G¿›5 > 08 47 BF 9B 35 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002359BBEC360, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{280} normal block at 0x000002359BBF2170, 16 bytes long.
Data: <àF¿›5 > E0 46 BF 9B 35 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002359BBEC720, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{278} normal block at 0x000002359BBF28F0, 16 bytes long.
Data: <(F¿›5 > 28 46 BF 9B 35 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002359BBF28A0, 16 bytes long.
Data: < F¿›5 > 00 46 BF 9B 35 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002359BBF2850, 16 bytes long.
Data: <ØE¿›5 > D8 45 BF 9B 35 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002359BBF2080, 16 bytes long.
Data: <°E¿›5 > B0 45 BF 9B 35 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002359BBF2530, 16 bytes long.
Data: < E¿›5 > 88 45 BF 9B 35 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002359BBF2210, 16 bytes long.
Data: <`E¿›5 > 60 45 BF 9B 35 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002359BBF2BC0, 16 bytes long.
Data: <ðâ¾›5 > F0 E2 BE 9B 35 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002359BBEE2F0, 40 bytes long.
Data: <À+¿›5 ŠÁ›5 > C0 2B BF 9B 35 02 00 00 00 8A C1 9B 35 02 00 00
{269} normal block at 0x000002359BBF1FE0, 16 bytes long.
Data: <@E¿›5 > 40 45 BF 9B 35 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002359BBF2800, 16 bytes long.
Data: < E¿›5 > 18 45 BF 9B 35 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002359BBEC4E0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{266} normal block at 0x000002359BBF2C10, 16 bytes long.
Data: <ðD¿›5 > F0 44 BF 9B 35 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002359BBF44F0, 992 bytes long.
Data: < ,¿›5 àľ›5 > 10 2C BF 9B 35 02 00 00 E0 C4 BE 9B 35 02 00 00
{101} normal block at 0x000002359BBEBE20, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{100} normal block at 0x000002359BBE73B0, 16 bytes long.
Data: < â¾›5 > 80 E2 BE 9B 35 02 00 00 00 00 00 00 00 00 00 00
{99} normal block at 0x000002359BBEE280, 40 bytes long.
Data: <°s¾›5 ¾¾›5 > B0 73 BE 9B 35 02 00 00 20 BE BE 9B 35 02 00 00
{78} normal block at 0x000002359BBE7A40, 16 bytes long.
Data: < ê8Äö > 80 EA 38 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x000002359BBE78B0, 16 bytes long.
Data: <@é8Äö > 40 E9 38 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000002359BBE7A90, 16 bytes long.
Data: <øW5Äö > F8 57 35 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000002359BBE7220, 16 bytes long.
Data: <ØW5Äö > D8 57 35 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000002359BBE72C0, 16 bytes long.
Data: <P 5Äö > 50 04 35 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000002359BBE7950, 16 bytes long.
Data: <0 5Äö > 30 04 35 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002359BBE7400, 16 bytes long.
Data: <à 5Äö > E0 02 35 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002359BBE7720, 16 bytes long.
Data: < 5Äö > 10 04 35 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002359BBE7CC0, 16 bytes long.
Data: <p 5Äö > 70 04 35 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002359BBE7270, 16 bytes long.
Data: < À3Äö > 18 C0 33 C4 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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