Task 38615980
| Name | HIF2A_2_A30_A21_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a_2-2-6-RND8007_0 |
| Workunit | 31568093 |
| Created | 17 Apr 2026, 18:01:54 UTC |
| Sent | 17 Apr 2026, 18:03:35 UTC |
| Report deadline | 22 Apr 2026, 18:03:35 UTC |
| Received | 18 Apr 2026, 1:27:30 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 603594 |
| Run time | 2 hours 13 min 15 sec |
| CPU time | 2 hours 12 min 59 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 44,487.68 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 459.69 MB |
| Peak swap size | 6.58 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:56:19 (33100): wrapper (7.9.26016): starting
15:56:19 (33100): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A21_0.pdb
QB_A30_A21_0.xml
QB_A30_A21.inpcrd
QB_A30_A21_input.yaml
QB_A30_A21.pdb
QB_A30_A21.prmtop
QB_A30_A21_sys.xml
run.bat
run.sh
15:56:20 (33100): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:56:20 (33100): 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 'D:\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 'D:\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.
20:02:57 (24048): wrapper (7.9.26016): starting
20:02:57 (24048): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
21:27:07 (24048): C:/Windows/system32/cmd.exe exited; CPU time 5032.015625
21:27:07 (24048): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 98110538 bytes.
Dumping objects ->
{1908} normal block at 0x0000027A81CE20B0, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1897} normal block at 0x0000027A81CE1FD0, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1886} normal block at 0x0000027A81CE2120, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{1875} normal block at 0x0000027A81CE1C50, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1864} normal block at 0x0000027A81CE2200, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{1833} normal block at 0x0000027A81CCF280, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1820} normal block at 0x0000027A81CE6730, 8 bytes long.
Data: < ' z > 00 00 27 82 7A 02 00 00
{310} normal block at 0x0000027A81CE6A00, 8 bytes long.
Data: <`q z > 60 71 CE 81 7A 02 00 00
{301} normal block at 0x0000027A81CD27C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{300} normal block at 0x0000027A81CE68C0, 16 bytes long.
Data: <hp z > 68 70 CE 81 7A 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000027A81CE6BE0, 16 bytes long.
Data: <@p z > 40 70 CE 81 7A 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000027A81CE02A0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{297} normal block at 0x0000027A81CE67D0, 16 bytes long.
Data: < p z > 18 70 CE 81 7A 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000027A81CE6550, 16 bytes long.
Data: < o z > F0 6F CE 81 7A 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000027A81CE6500, 16 bytes long.
Data: < o z > C8 6F CE 81 7A 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000027A81CE5F10, 16 bytes long.
Data: < o z > A0 6F CE 81 7A 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000027A81CE1EF0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{292} normal block at 0x0000027A81CE6690, 16 bytes long.
Data: <X z > 58 F6 CC 81 7A 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000027A81CE0120, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x0000027A81CE6870, 16 bytes long.
Data: <0 z > 30 F6 CC 81 7A 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000027A81CE6230, 16 bytes long.
Data: < z > 08 F6 CC 81 7A 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000027A81CE6640, 16 bytes long.
Data: < z > E0 F5 CC 81 7A 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000027A81CE6410, 16 bytes long.
Data: < z > B8 F5 CC 81 7A 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000027A81CE66E0, 16 bytes long.
Data: < z > 90 F5 CC 81 7A 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000027A81CE6140, 16 bytes long.
Data: <h z > 68 F5 CC 81 7A 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000027A81CDF940, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x0000027A81CE6960, 16 bytes long.
Data: <@ z > 40 F5 CC 81 7A 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000027A81CCF540, 320 bytes long.
Data: <`i z @ z > 60 69 CE 81 7A 02 00 00 40 F9 CD 81 7A 02 00 00
{280} normal block at 0x0000027A81CE6370, 16 bytes long.
Data: < o z > 80 6F CE 81 7A 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000027A81CE6460, 16 bytes long.
Data: <Xo z > 58 6F CE 81 7A 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000027A81CDFAC0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{277} normal block at 0x0000027A81CE6320, 16 bytes long.
Data: <0o z > 30 6F CE 81 7A 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000027A81CE07E0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{275} normal block at 0x0000027A81CE6280, 16 bytes long.
Data: <xn z > 78 6E CE 81 7A 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000027A81CE62D0, 16 bytes long.
Data: <Pn z > 50 6E CE 81 7A 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000027A81CE64B0, 16 bytes long.
Data: <(n z > 28 6E CE 81 7A 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000027A81CE6AA0, 16 bytes long.
Data: < n z > 00 6E CE 81 7A 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000027A81CE69B0, 16 bytes long.
Data: < m z > D8 6D CE 81 7A 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000027A81CE65F0, 16 bytes long.
Data: < m z > B0 6D CE 81 7A 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000027A81CE61E0, 16 bytes long.
Data: <0 z > 30 1D CE 81 7A 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000027A81CE1D30, 40 bytes long.
Data: < a z z > E0 61 CE 81 7A 02 00 00 80 F2 CC 81 7A 02 00 00
{266} normal block at 0x0000027A81CE6050, 16 bytes long.
Data: < m z > 90 6D CE 81 7A 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000027A81CE6820, 16 bytes long.
Data: <hm z > 68 6D CE 81 7A 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000027A81CE0060, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{263} normal block at 0x0000027A81CE63C0, 16 bytes long.
Data: <@m z > 40 6D CE 81 7A 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000027A81CE6D40, 992 bytes long.
Data: < c z ` z > C0 63 CE 81 7A 02 00 00 60 00 CE 81 7A 02 00 00
{98} normal block at 0x0000027A81CE0300, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x0000027A81CDDAB0, 16 bytes long.
Data: < z > 10 1E CE 81 7A 02 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x0000027A81CE1E10, 40 bytes long.
Data: < z z > B0 DA CD 81 7A 02 00 00 00 03 CE 81 7A 02 00 00
{75} normal block at 0x0000027A81CDE3C0, 16 bytes long.
Data: < Y > 80 EA D8 59 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000027A81CDDDD0, 16 bytes long.
Data: <@ Y > 40 E9 D8 59 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000027A81CDE140, 16 bytes long.
Data: < W Y > F8 57 D5 59 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000027A81CDD920, 16 bytes long.
Data: < W Y > D8 57 D5 59 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000027A81CDD650, 16 bytes long.
Data: <P Y > 50 04 D5 59 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000027A81CDE0F0, 16 bytes long.
Data: <0 Y > 30 04 D5 59 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000027A81CDD6A0, 16 bytes long.
Data: < Y > E0 02 D5 59 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000027A81CDDB00, 16 bytes long.
Data: < Y > 10 04 D5 59 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000027A81CDE280, 16 bytes long.
Data: <p Y > 70 04 D5 59 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000027A81CDDC90, 16 bytes long.
Data: < Y > 18 C0 D3 59 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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