Task 38610734
| Name | hif2a_A02_A24_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND2162_1 |
| Workunit | 31562177 |
| Created | 15 Apr 2026, 12:37:09 UTC |
| Sent | 15 Apr 2026, 12:37:18 UTC |
| Report deadline | 20 Apr 2026, 12:37:18 UTC |
| Received | 16 Apr 2026, 0:21:49 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 648094 |
| Run time | 4 hours 19 min 48 sec |
| CPU time | 3 hours 44 min 9 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,155.10 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 448.34 MB |
| Peak swap size | 12.57 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:51:47 (11708): wrapper (7.9.26016): starting
14:51:47 (11708): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A24_0.pdb
QB_A02_A24_0.xml
QB_A02_A24.inpcrd
QB_A02_A24_input.yaml
QB_A02_A24.pdb
QB_A02_A24.prmtop
QB_A02_A24_sys.xml
run.bat
run.sh
14:51:48 (11708): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:51:48 (11708): 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\1\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\1\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
19:10:54 (11708): C:/Windows/system32/cmd.exe exited; CPU time 13449.984375
19:10:54 (11708): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 186731299 bytes.
Dumping objects ->
{3835570} normal block at 0x00000251ABD57350, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835559} normal block at 0x00000251ABD570B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835548} normal block at 0x00000251ABD56F60, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835537} normal block at 0x00000251ABD57190, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835526} normal block at 0x00000251ABD57510, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835495} normal block at 0x00000251ADAAA060, 64 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 0x00000251ADA9FF90, 235 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) : {3835481} normal block at 0x00000251ABD4EAC0, 8 bytes long.
Data: < Í«Q > 00 00 CD AB 51 02 00 00
{3834705} normal block at 0x00000251ADB34DD0, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833957} normal block at 0x00000251ABD4F010, 8 bytes long.
Data: <PI³­Q > 50 49 B3 AD 51 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000251ABD42860, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000251ABD43550, 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 0x00000251ABD56E50, 16 bytes long.
Data: <è Õ«Q > E8 15 D5 AB 51 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000251ABD56B80, 16 bytes long.
Data: <À Õ«Q > C0 15 D5 AB 51 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000251ABD52180, 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 0x00000251ABD56C70, 16 bytes long.
Data: < Õ«Q > 98 15 D5 AB 51 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000251ABD56720, 16 bytes long.
Data: <p Õ«Q > 70 15 D5 AB 51 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000251ABD56310, 16 bytes long.
Data: <H Õ«Q > 48 15 D5 AB 51 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000251ABD56360, 16 bytes long.
Data: < Õ«Q > 20 15 D5 AB 51 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000251ABD57580, 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 0x00000251ABD56590, 16 bytes long.
Data: < Ô«Q > 88 09 D4 AB 51 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000251ABD52CC0, 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 0x00000251ABD564F0, 16 bytes long.
Data: <` Ô«Q > 60 09 D4 AB 51 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000251ABD560E0, 16 bytes long.
Data: <8 Ô«Q > 38 09 D4 AB 51 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000251ABD567C0, 16 bytes long.
Data: < Ô«Q > 10 09 D4 AB 51 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000251ABD56CC0, 16 bytes long.
Data: <è Ô«Q > E8 08 D4 AB 51 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000251ABD56A90, 16 bytes long.
Data: <À Ô«Q > C0 08 D4 AB 51 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000251ABD569F0, 16 bytes long.
Data: < Ô«Q > 98 08 D4 AB 51 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000251ABD52840, 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 0x00000251ABD566D0, 16 bytes long.
Data: <p Ô«Q > 70 08 D4 AB 51 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000251ABD40870, 320 bytes long.
Data: <ÐfÕ«Q @(Õ«Q > D0 66 D5 AB 51 02 00 00 40 28 D5 AB 51 02 00 00
{274} normal block at 0x00000251ABD56090, 16 bytes long.
Data: < Õ«Q > 00 15 D5 AB 51 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000251ABD564A0, 16 bytes long.
Data: <Ø Õ«Q > D8 14 D5 AB 51 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000251ABD52480, 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 0x00000251ABD56400, 16 bytes long.
Data: <° Õ«Q > B0 14 D5 AB 51 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000251ABD52360, 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 0x00000251ABD56C20, 16 bytes long.
Data: <ø Õ«Q > F8 13 D5 AB 51 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000251ABD56D60, 16 bytes long.
Data: <Ð Õ«Q > D0 13 D5 AB 51 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000251ABD56D10, 16 bytes long.
Data: <¨ Õ«Q > A8 13 D5 AB 51 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000251ABD56B30, 16 bytes long.
Data: < Õ«Q > 80 13 D5 AB 51 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000251ABD56680, 16 bytes long.
Data: <X Õ«Q > 58 13 D5 AB 51 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000251ABD56BD0, 16 bytes long.
Data: <0 Õ«Q > 30 13 D5 AB 51 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000251ABD563B0, 16 bytes long.
Data: < ¿Ó«Q > 20 BF D3 AB 51 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000251ABD3BF20, 40 bytes long.
Data: <°cÕ«Q ` ª­Q > B0 63 D5 AB 51 02 00 00 60 A0 AA AD 51 02 00 00
{260} normal block at 0x00000251ABD56AE0, 16 bytes long.
Data: < Õ«Q > 10 13 D5 AB 51 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000251ABD56A40, 16 bytes long.
Data: <è Õ«Q > E8 12 D5 AB 51 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000251ABD52D80, 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 0x00000251ABD56220, 16 bytes long.
Data: <À Õ«Q > C0 12 D5 AB 51 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000251ABD512C0, 992 bytes long.
Data: < bÕ«Q -Õ«Q > 20 62 D5 AB 51 02 00 00 80 2D D5 AB 51 02 00 00
{92} normal block at 0x00000251ABD51FA0, 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 0x00000251ABD4F1F0, 16 bytes long.
Data: <0ÅÓ«Q > 30 C5 D3 AB 51 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x00000251ABD3C530, 40 bytes long.
Data: <ðñÔ«Q   Õ«Q > F0 F1 D4 AB 51 02 00 00 A0 1F D5 AB 51 02 00 00
{69} normal block at 0x00000251ABD4EDE0, 16 bytes long.
Data: < êJ¿ö > 80 EA 4A BF F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000251ABD4F6F0, 16 bytes long.
Data: <@éJ¿ö > 40 E9 4A BF F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000251ABD4EF70, 16 bytes long.
Data: <øWG¿ö > F8 57 47 BF F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000251ABD4ECA0, 16 bytes long.
Data: <ØWG¿ö > D8 57 47 BF F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000251ABD4EFC0, 16 bytes long.
Data: <P G¿ö > 50 04 47 BF F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000251ABD4EC00, 16 bytes long.
Data: <0 G¿ö > 30 04 47 BF F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000251ABD4E980, 16 bytes long.
Data: <à G¿ö > E0 02 47 BF F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000251ABD4EC50, 16 bytes long.
Data: < G¿ö > 10 04 47 BF F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000251ABD4EB60, 16 bytes long.
Data: <p G¿ö > 70 04 47 BF F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000251ABD4F650, 16 bytes long.
Data: < ÀE¿ö > 18 C0 45 BF F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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