Task 38607861
| Name | hif2a_A29_A37_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND6802_0 |
| Workunit | 31561293 |
| Created | 14 Apr 2026, 14:18:57 UTC |
| Sent | 14 Apr 2026, 14:18:59 UTC |
| Report deadline | 19 Apr 2026, 14:18:59 UTC |
| Received | 14 Apr 2026, 22:55:16 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 643627 |
| Run time | 2 hours 29 min 46 sec |
| CPU time | 2 hours 21 min 43 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 83,076.53 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 508.09 MB |
| Peak swap size | 12.82 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:19:56 (29020): wrapper (7.9.26016): starting
15:19:56 (29020): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A37_0.pdb
QB_A29_A37_0.xml
QB_A29_A37.inpcrd
QB_A29_A37_input.yaml
QB_A29_A37.pdb
QB_A29_A37.prmtop
QB_A29_A37_sys.xml
run.bat
run.sh
15:19:57 (29020): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:19:57 (29020): 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
17:48:58 (29020): C:/Windows/system32/cmd.exe exited; CPU time 8503.453125
17:48:58 (29020): 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: 158593825 bytes.
Dumping objects ->
{3835495} normal block at 0x00000293CFD25340, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835484} normal block at 0x00000293CFD25810, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835473} normal block at 0x00000293CFD252D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835462} normal block at 0x00000293CFD25730, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835451} normal block at 0x00000293CFD25260, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835420} normal block at 0x00000293D1A35F00, 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) : {3835407} normal block at 0x00000293CFD1DAE0, 8 bytes long.
Data: < +Г > 00 00 2B D0 93 02 00 00
{3833967} normal block at 0x00000293CFD1DC70, 8 bytes long.
Data: <àH©Ñ“ > E0 48 A9 D1 93 02 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000293CFD112F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x00000293CFD12820, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x00000293CFD26720, 16 bytes long.
Data: < pÒÏ“ > 08 70 D2 CF 93 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000293CFD265E0, 16 bytes long.
Data: <àoÒÏ“ > E0 6F D2 CF 93 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000293CFD208E0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x00000293CFD26540, 16 bytes long.
Data: <¸oÒÏ“ > B8 6F D2 CF 93 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000293CFD260E0, 16 bytes long.
Data: < oÒÏ“ > 90 6F D2 CF 93 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000293CFD26090, 16 bytes long.
Data: <hoÒÏ“ > 68 6F D2 CF 93 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000293CFD26810, 16 bytes long.
Data: <@oÒÏ“ > 40 6F D2 CF 93 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000293CFD255E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x00000293CFD25FA0, 16 bytes long.
Data: <Ø÷ÐÏ“ > D8 F7 D0 CF 93 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000293CFD1FD40, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x00000293CFD264F0, 16 bytes long.
Data: <°÷ÐÏ“ > B0 F7 D0 CF 93 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000293CFD26900, 16 bytes long.
Data: < ÷ÐÏ“ > 88 F7 D0 CF 93 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000293CFD26450, 16 bytes long.
Data: <`÷ÐÏ“ > 60 F7 D0 CF 93 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000293CFD266D0, 16 bytes long.
Data: <8÷ÐÏ“ > 38 F7 D0 CF 93 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000293CFD26400, 16 bytes long.
Data: < ÷ÐÏ“ > 10 F7 D0 CF 93 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000293CFD263B0, 16 bytes long.
Data: <èöÐÏ“ > E8 F6 D0 CF 93 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000293CFD20640, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x00000293CFD26950, 16 bytes long.
Data: <ÀöÐÏ“ > C0 F6 D0 CF 93 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000293CFD0F6C0, 320 bytes long.
Data: <PiÒÏ“ @ ÒÏ“ > 50 69 D2 CF 93 02 00 00 40 06 D2 CF 93 02 00 00
{279} normal block at 0x00000293CFD26220, 16 bytes long.
Data: < oÒÏ“ > 20 6F D2 CF 93 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000293CFD264A0, 16 bytes long.
Data: <ønÒÏ“ > F8 6E D2 CF 93 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000293CFD203A0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x00000293CFD26590, 16 bytes long.
Data: <ÐnÒÏ“ > D0 6E D2 CF 93 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000293CFD201C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x00000293CFD25EB0, 16 bytes long.
Data: < nÒÏ“ > 18 6E D2 CF 93 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000293CFD26130, 16 bytes long.
Data: <ðmÒÏ“ > F0 6D D2 CF 93 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000293CFD26310, 16 bytes long.
Data: <ÈmÒÏ“ > C8 6D D2 CF 93 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000293CFD25E60, 16 bytes long.
Data: < mÒÏ“ > A0 6D D2 CF 93 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000293CFD262C0, 16 bytes long.
Data: <xmÒÏ“ > 78 6D D2 CF 93 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000293CFD26270, 16 bytes long.
Data: <PmÒÏ“ > 50 6D D2 CF 93 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000293CFD25E10, 16 bytes long.
Data: < QÒÏ“ > 10 51 D2 CF 93 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000293CFD25110, 40 bytes long.
Data: < ^ÒÏ“ _£Ñ“ > 10 5E D2 CF 93 02 00 00 00 5F A3 D1 93 02 00 00
{265} normal block at 0x00000293CFD26B30, 16 bytes long.
Data: <0mÒÏ“ > 30 6D D2 CF 93 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000293CFD25DC0, 16 bytes long.
Data: < mÒÏ“ > 08 6D D2 CF 93 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000293CFD20280, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x00000293CFD26180, 16 bytes long.
Data: <àlÒÏ“ > E0 6C D2 CF 93 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000293CFD26CE0, 992 bytes long.
Data: < aÒÏ“ ÒÏ“ > 80 61 D2 CF 93 02 00 00 80 02 D2 CF 93 02 00 00
{97} normal block at 0x00000293CFD20340, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x00000293CFD1DE00, 16 bytes long.
Data: <àäÐÏ“ > E0 E4 D0 CF 93 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x00000293CFD0E4E0, 40 bytes long.
Data: < ÞÑÏ“ @ ÒÏ“ > 00 DE D1 CF 93 02 00 00 40 03 D2 CF 93 02 00 00
{74} normal block at 0x00000293CFD1E3A0, 16 bytes long.
Data: < ê àö > 80 EA 01 E0 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x00000293CFD1E3F0, 16 bytes long.
Data: <@é àö > 40 E9 01 E0 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000293CFD1D8B0, 16 bytes long.
Data: <øWþßö > F8 57 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000293CFD1DBD0, 16 bytes long.
Data: <ØWþßö > D8 57 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000293CFD1DEF0, 16 bytes long.
Data: <P þßö > 50 04 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000293CFD1DEA0, 16 bytes long.
Data: <0 þßö > 30 04 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000293CFD1DE50, 16 bytes long.
Data: <à þßö > E0 02 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000293CFD1DB80, 16 bytes long.
Data: < þßö > 10 04 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000293CFD1DB30, 16 bytes long.
Data: <p þßö > 70 04 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000293CFD1E260, 16 bytes long.
Data: < Àüßö > 18 C0 FC DF F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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