Task 38582945
| Name | HIF2A_A05_A35_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND5075_1 |
| Workunit | 31547166 |
| Created | 13 Dec 2025, 15:29:55 UTC |
| Sent | 13 Dec 2025, 15:29:56 UTC |
| Report deadline | 18 Dec 2025, 15:29:56 UTC |
| Received | 14 Dec 2025, 14:55:21 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 642631 |
| Run time | 9 hours 53 min 12 sec |
| CPU time | 9 hours 52 min 57 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 2,239.95 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 422.86 MB |
| Peak swap size | 6.41 GB |
| Peak disk usage | 2.97 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:57:33 (17008): wrapper (7.9.26016): starting
23:57:33 (17008): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A35_0.pdb
QB_A05_A35_0.xml
QB_A05_A35_equil.pdb
QB_A05_A35.inpcrd
QB_A05_A35_input.yaml
QB_A05_A35_mdlambda.pdb
QB_A05_A35_min.pdb
QB_A05_A35_npt.pdb
QB_A05_A35.pdb
QB_A05_A35.prmtop
QB_A05_A35_sys.xml
QB_A05_A35_therm.pdb
run.bat
run.sh
23:57:35 (17008): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:57:35 (17008): 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.
09:32:44 (17332): wrapper (7.9.26016): starting
09:32:44 (17332): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r‚pertoire ou un fichier C:\ProgramData\BOINC\slots\15\tmp existe d‚j….
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
09:54:49 (17332): C:/Windows/system32/cmd.exe exited; CPU time 1283.812500
09:54:49 (17332): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 18781781 bytes.
Dumping objects ->
{1625} normal block at 0x000002786361AD50, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1614} normal block at 0x000002786361ACE0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1603} normal block at 0x000002786361A8F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1592} normal block at 0x000002786361AC00, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1581} normal block at 0x000002786361AC70, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1550} normal block at 0x000002786360AA50, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1539} normal block at 0x000002786361B9A0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {1536} normal block at 0x0000027863616600, 8 bytes long.
Data: < dx > 00 00 F2 64 78 02 00 00
{908} normal block at 0x00000278636061E0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{297} normal block at 0x00000278636161A0, 8 bytes long.
Data: < %bcx > F0 25 62 63 78 02 00 00
{288} normal block at 0x0000027863605BC0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{287} normal block at 0x0000027863616560, 16 bytes long.
Data: <X bcx > 58 1D 62 63 78 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000027863615F70, 16 bytes long.
Data: <0 bcx > 30 1D 62 63 78 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002786361C360, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{284} normal block at 0x0000027863615F20, 16 bytes long.
Data: < bcx > 08 1D 62 63 78 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000027863615ED0, 16 bytes long.
Data: < bcx > E0 1C 62 63 78 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000278636164C0, 16 bytes long.
Data: < bcx > B8 1C 62 63 78 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000027863615D90, 16 bytes long.
Data: < bcx > 90 1C 62 63 78 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002786361A960, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{279} normal block at 0x00000278636163D0, 16 bytes long.
Data: <X[`cx > 58 5B 60 63 78 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002786361C600, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{277} normal block at 0x0000027863616880, 16 bytes long.
Data: <0[`cx > 30 5B 60 63 78 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000027863616380, 16 bytes long.
Data: < [`cx > 08 5B 60 63 78 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000027863615CA0, 16 bytes long.
Data: < Z`cx > E0 5A 60 63 78 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000027863616830, 16 bytes long.
Data: < Z`cx > B8 5A 60 63 78 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002786361FE30, 16 bytes long.
Data: < Z`cx > 90 5A 60 63 78 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000027863620560, 16 bytes long.
Data: <hZ`cx > 68 5A 60 63 78 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002786361BE20, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{269} normal block at 0x0000027863620060, 16 bytes long.
Data: <@Z`cx > 40 5A 60 63 78 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000027863605A40, 320 bytes long.
Data: <` bcx acx > 60 00 62 63 78 02 00 00 20 BE 61 63 78 02 00 00
{267} normal block at 0x000002786361FF20, 16 bytes long.
Data: <p bcx > 70 1C 62 63 78 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000027863620510, 16 bytes long.
Data: <H bcx > 48 1C 62 63 78 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002786361BD60, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{264} normal block at 0x000002786361FED0, 16 bytes long.
Data: < bcx > 20 1C 62 63 78 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002786361C3C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{262} normal block at 0x00000278636204C0, 16 bytes long.
Data: <h bcx > 68 1B 62 63 78 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000027863620330, 16 bytes long.
Data: <@ bcx > 40 1B 62 63 78 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000027863620420, 16 bytes long.
Data: < bcx > 18 1B 62 63 78 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002786361FFC0, 16 bytes long.
Data: < bcx > F0 1A 62 63 78 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000027863620290, 16 bytes long.
Data: < bcx > C8 1A 62 63 78 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000027863620150, 16 bytes long.
Data: < bcx > A0 1A 62 63 78 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000027863620010, 16 bytes long.
Data: <@ acx > 40 AA 61 63 78 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000002786361AA40, 40 bytes long.
Data: < bcx P `cx > 10 00 62 63 78 02 00 00 50 AA 60 63 78 02 00 00
{253} normal block at 0x0000027863620240, 16 bytes long.
Data: < bcx > 80 1A 62 63 78 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000002786361FE80, 16 bytes long.
Data: <X bcx > 58 1A 62 63 78 02 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000002786361C960, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{250} normal block at 0x00000278636200B0, 16 bytes long.
Data: <0 bcx > 30 1A 62 63 78 02 00 00 00 00 00 00 00 00 00 00
{249} normal block at 0x0000027863621A30, 992 bytes long.
Data: < bcx ` acx > B0 00 62 63 78 02 00 00 60 C9 61 63 78 02 00 00
{85} normal block at 0x000002786361C1E0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{84} normal block at 0x0000027863616740, 16 bytes long.
Data: < acx > 20 AB 61 63 78 02 00 00 00 00 00 00 00 00 00 00
{83} normal block at 0x000002786361AB20, 40 bytes long.
Data: <@gacx acx > 40 67 61 63 78 02 00 00 E0 C1 61 63 78 02 00 00
{62} normal block at 0x0000027863615AC0, 16 bytes long.
Data: < > 80 EA C6 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000278636161F0, 16 bytes long.
Data: <@ > 40 E9 C6 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000278636160B0, 16 bytes long.
Data: < W > F8 57 C3 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000027863616650, 16 bytes long.
Data: < W > D8 57 C3 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000027863615B60, 16 bytes long.
Data: <P > 50 04 C3 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000027863616060, 16 bytes long.
Data: <0 > 30 04 C3 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000027863616290, 16 bytes long.
Data: < > E0 02 C3 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x00000278636169C0, 16 bytes long.
Data: < > 10 04 C3 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x0000027863616920, 16 bytes long.
Data: <p > 70 04 C3 82 F6 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x0000027863616470, 16 bytes long.
Data: < > 18 C0 C1 82 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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