Task 38583689
| Name | HIF2A_A14_A09_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND4038_0 |
| Workunit | 31547760 |
| Created | 14 Dec 2025, 13:10:08 UTC |
| Sent | 14 Dec 2025, 13:10:14 UTC |
| Report deadline | 19 Dec 2025, 13:10:14 UTC |
| Received | 14 Dec 2025, 17:32:15 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 637915 |
| Run time | 2 hours 49 min 14 sec |
| CPU time | 2 hours 49 min 14 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 44,107.10 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 487.84 MB |
| Peak swap size | 12.63 GB |
| Peak disk usage | 2.97 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
08:14:59 (13132): wrapper (7.9.26016): starting
08:14:59 (13132): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A09_0.pdb
QB_A14_A09_0.xml
QB_A14_A09_equil.pdb
QB_A14_A09.inpcrd
QB_A14_A09_input.yaml
QB_A14_A09_mdlambda.pdb
QB_A14_A09_min.pdb
QB_A14_A09_npt.pdb
QB_A14_A09.pdb
QB_A14_A09.prmtop
QB_A14_A09_sys.xml
QB_A14_A09_therm.pdb
run.bat
run.sh
08:15:00 (13132): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:15:00 (13132): 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\4\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\4\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) : {3835107} normal block at 0x000002609575E420, 8 bytes long.
Data: < , ` > 00 00 2C 97 60 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x00000260973DE370, 1080 bytes long.
Data: < 4 > 08 34 00 00 CD CD CD CD E0 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000026095752030, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
10:49:45 (18200): wrapper (7.9.26016): starting
10:49:45 (18200): 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\4\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
12:31:45 (18200): C:/Windows/system32/cmd.exe exited; CPU time 6319.781250
12:31:45 (18200): 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: 125297544 bytes.
Dumping objects ->
{1542} normal block at 0x000001CA5DD94A70, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1531} normal block at 0x000001CA5DD94AE0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1520} normal block at 0x000001CA5DD94840, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1509} normal block at 0x000001CA5DD947D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1498} normal block at 0x000001CA5DD94B50, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1467} normal block at 0x000001CA5DD80550, 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) : {1454} normal block at 0x000001CA5DD95DF0, 8 bytes long.
Data: < C^ > 00 00 43 5E CA 01 00 00
{304} normal block at 0x000001CA5DD95120, 8 bytes long.
Data: < d ] > B0 64 D9 5D CA 01 00 00
{295} normal block at 0x000001CA5DD81E10, 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 0x000001CA5DD954E0, 16 bytes long.
Data: < c ] > B8 63 D9 5D CA 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001CA5DD95210, 16 bytes long.
Data: < c ] > 90 63 D9 5D CA 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001CA5DD91020, 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 0x000001CA5DD95BC0, 16 bytes long.
Data: <hc ] > 68 63 D9 5D CA 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001CA5DD957B0, 16 bytes long.
Data: <@c ] > 40 63 D9 5D CA 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001CA5DD95AD0, 16 bytes long.
Data: < c ] > 18 63 D9 5D CA 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001CA5DD95C60, 16 bytes long.
Data: < b ] > F0 62 D9 5D CA 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001CA5DD94990, 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 0x000001CA5DD95760, 16 bytes long.
Data: < ] > E8 04 D8 5D CA 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001CA5DD908A0, 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 0x000001CA5DD955D0, 16 bytes long.
Data: < ] > C0 04 D8 5D CA 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001CA5DD95300, 16 bytes long.
Data: < ] > 98 04 D8 5D CA 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001CA5DD950D0, 16 bytes long.
Data: <p ] > 70 04 D8 5D CA 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001CA5DD958F0, 16 bytes long.
Data: <H ] > 48 04 D8 5D CA 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001CA5DD95490, 16 bytes long.
Data: < ] > 20 04 D8 5D CA 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001CA5DD95530, 16 bytes long.
Data: < ] > F8 03 D8 5D CA 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001CA5DD90CC0, 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 0x000001CA5DD95A30, 16 bytes long.
Data: < ] > D0 03 D8 5D CA 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001CA5DD803D0, 320 bytes long.
Data: <0Z ] ] > 30 5A D9 5D CA 01 00 00 C0 0C D9 5D CA 01 00 00
{274} normal block at 0x000001CA5DD95440, 16 bytes long.
Data: < b ] > D0 62 D9 5D CA 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001CA5DD951C0, 16 bytes long.
Data: < b ] > A8 62 D9 5D CA 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001CA5DD91140, 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 0x000001CA5DD96020, 16 bytes long.
Data: < b ] > 80 62 D9 5D CA 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001CA5DD914A0, 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 0x000001CA5DD95F30, 16 bytes long.
Data: < a ] > C8 61 D9 5D CA 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001CA5DD95990, 16 bytes long.
Data: < a ] > A0 61 D9 5D CA 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001CA5DD95710, 16 bytes long.
Data: <xa ] > 78 61 D9 5D CA 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001CA5DD95170, 16 bytes long.
Data: <Pa ] > 50 61 D9 5D CA 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001CA5DD95B20, 16 bytes long.
Data: <(a ] > 28 61 D9 5D CA 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001CA5DD956C0, 16 bytes long.
Data: < a ] > 00 61 D9 5D CA 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001CA5DD95DA0, 16 bytes long.
Data: < F ] > F0 46 D9 5D CA 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001CA5DD946F0, 40 bytes long.
Data: < ] ] P ] > A0 5D D9 5D CA 01 00 00 50 05 D8 5D CA 01 00 00
{260} normal block at 0x000001CA5DD95E40, 16 bytes long.
Data: < ` ] > E0 60 D9 5D CA 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001CA5DD95800, 16 bytes long.
Data: < ` ] > B8 60 D9 5D CA 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001CA5DD913E0, 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 0x000001CA5DD958A0, 16 bytes long.
Data: < ` ] > 90 60 D9 5D CA 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001CA5DD96090, 992 bytes long.
Data: < X ] ] > A0 58 D9 5D CA 01 00 00 E0 13 D9 5D CA 01 00 00
{92} normal block at 0x000001CA5DD90600, 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 0x000001CA5DD8DCF0, 16 bytes long.
Data: < ] > A0 BE D7 5D CA 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001CA5DD7BEA0, 40 bytes long.
Data: < ] ] > F0 DC D8 5D CA 01 00 00 00 06 D9 5D CA 01 00 00
{69} normal block at 0x000001CA5DD8D9D0, 16 bytes long.
Data: < c > 80 EA 13 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001CA5DD8D1B0, 16 bytes long.
Data: <@ c > 40 E9 13 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001CA5DD8D610, 16 bytes long.
Data: < W c > F8 57 10 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001CA5DD8D2A0, 16 bytes long.
Data: < W c > D8 57 10 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001CA5DD8D430, 16 bytes long.
Data: <P c > 50 04 10 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001CA5DD8DAC0, 16 bytes long.
Data: <0 c > 30 04 10 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001CA5DD8D6B0, 16 bytes long.
Data: < c > E0 02 10 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001CA5DD8CEE0, 16 bytes long.
Data: < c > 10 04 10 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001CA5DD8D7F0, 16 bytes long.
Data: <p c > 70 04 10 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001CA5DD8DC50, 16 bytes long.
Data: < c > 18 C0 0E 63 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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