Task 38618061
| Name | hif2a_A39_A21_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND9252_2 |
| Workunit | 31569585 |
| Created | 18 Apr 2026, 9:33:46 UTC |
| Sent | 18 Apr 2026, 9:33:56 UTC |
| Report deadline | 23 Apr 2026, 9:33:56 UTC |
| Received | 18 Apr 2026, 11:46:37 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 602597 |
| Run time | 2 hours 12 min 15 sec |
| CPU time | 52 min 9 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 40,006.30 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 459.43 MB |
| Peak swap size | 8.14 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
02:35:14 (163552): wrapper (7.9.26016): starting
02:35:14 (163552): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A21_0.pdb
QB_A39_A21_0.xml
QB_A39_A21.inpcrd
QB_A39_A21_input.yaml
QB_A39_A21.pdb
QB_A39_A21.prmtop
QB_A39_A21_sys.xml
run.bat
run.sh
02:35:15 (163552): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:35:15 (163552): 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
04:46:19 (163552): C:/Windows/system32/cmd.exe exited; CPU time 3129.890625
04:46:19 (163552): 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: 144650119 bytes.
Dumping objects ->
{3835198} normal block at 0x00000152BBE47350, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835187} normal block at 0x00000152BBE47040, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835176} normal block at 0x00000152BBE46550, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835165} normal block at 0x00000152BBE464E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835154} normal block at 0x00000152BBE473C0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835123} normal block at 0x00000152BDBF52A0, 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) : {3835110} normal block at 0x00000152BBE1AA30, 8 bytes long.
Data: < Þ»R > 00 00 DE BB 52 01 00 00
{3833959} normal block at 0x00000152BBE1B480, 8 bytes long.
Data: <°Ãà»R > B0 C3 E0 BB 52 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000152BBE0FB90, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000152BBE10280, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x00000152BBE22E60, 16 bytes long.
Data: < Câ»R > 18 43 E2 BB 52 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000152BBE22F50, 16 bytes long.
Data: <ðBâ»R > F0 42 E2 BB 52 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000152BBE1D500, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x00000152BBE235E0, 16 bytes long.
Data: <ÈBâ»R > C8 42 E2 BB 52 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000152BBE232C0, 16 bytes long.
Data: < Bâ»R > A0 42 E2 BB 52 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000152BBE239F0, 16 bytes long.
Data: <xBâ»R > 78 42 E2 BB 52 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000152BBE239A0, 16 bytes long.
Data: <PBâ»R > 50 42 E2 BB 52 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000152BBE1EB00, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x00000152BBE23950, 16 bytes long.
Data: <hᅯR > 68 DF E0 BB 52 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000152BBE1D680, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x00000152BBE23900, 16 bytes long.
Data: <@ᅯR > 40 DF E0 BB 52 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000152BBE22FF0, 16 bytes long.
Data: < ᅯR > 18 DF E0 BB 52 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000152BBE23770, 16 bytes long.
Data: <ðÞà»R > F0 DE E0 BB 52 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000152BBE237C0, 16 bytes long.
Data: <ÈÞà»R > C8 DE E0 BB 52 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000152BBE23AE0, 16 bytes long.
Data: < Þà»R > A0 DE E0 BB 52 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000152BBE23360, 16 bytes long.
Data: <xÞà»R > 78 DE E0 BB 52 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000152BBE1D3E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x00000152BBE23860, 16 bytes long.
Data: <PÞà»R > 50 DE E0 BB 52 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000152BBE0DE50, 320 bytes long.
Data: <`8â»R àÓá»R > 60 38 E2 BB 52 01 00 00 E0 D3 E1 BB 52 01 00 00
{275} normal block at 0x00000152BBE23180, 16 bytes long.
Data: <0Bâ»R > 30 42 E2 BB 52 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000152BBE23810, 16 bytes long.
Data: < Bâ»R > 08 42 E2 BB 52 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000152BBE1CDE0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x00000152BBE238B0, 16 bytes long.
Data: <àAâ»R > E0 41 E2 BB 52 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000152BBE1D080, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x00000152BBE230E0, 16 bytes long.
Data: <(Aâ»R > 28 41 E2 BB 52 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000152BBE23270, 16 bytes long.
Data: < Aâ»R > 00 41 E2 BB 52 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000152BBE22F00, 16 bytes long.
Data: <Ø@â»R > D8 40 E2 BB 52 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000152BBE23680, 16 bytes long.
Data: <°@â»R > B0 40 E2 BB 52 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000152BBE23090, 16 bytes long.
Data: < @â»R > 88 40 E2 BB 52 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000152BBE22E10, 16 bytes long.
Data: <`@â»R > 60 40 E2 BB 52 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000152BBE23220, 16 bytes long.
Data: <Ðïá»R > D0 EF E1 BB 52 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000152BBE1EFD0, 40 bytes long.
Data: < 2â»R  R¿½R > 20 32 E2 BB 52 01 00 00 A0 52 BF BD 52 01 00 00
{261} normal block at 0x00000152BBE236D0, 16 bytes long.
Data: <@@â»R > 40 40 E2 BB 52 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000152BBE234A0, 16 bytes long.
Data: < @â»R > 18 40 E2 BB 52 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000152BBE1D140, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x00000152BBE23720, 16 bytes long.
Data: <ð?â»R > F0 3F E2 BB 52 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000152BBE23FF0, 992 bytes long.
Data: < 7â»R @Ñá»R > 20 37 E2 BB 52 01 00 00 40 D1 E1 BB 52 01 00 00
{93} normal block at 0x00000152BBE1DA40, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x00000152BBE1B980, 16 bytes long.
Data: <°ðá»R > B0 F0 E1 BB 52 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x00000152BBE1F0B0, 40 bytes long.
Data: < ¹á»R @Úá»R > 80 B9 E1 BB 52 01 00 00 40 DA E1 BB 52 01 00 00
{70} normal block at 0x00000152BBE1AF30, 16 bytes long.
Data: < êõ“÷ > 80 EA F5 93 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000152BBE1B110, 16 bytes long.
Data: <@éõ“÷ > 40 E9 F5 93 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000152BBE1B6B0, 16 bytes long.
Data: <øWò“÷ > F8 57 F2 93 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000152BBE1ADF0, 16 bytes long.
Data: <ØWò“÷ > D8 57 F2 93 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000152BBE1B2A0, 16 bytes long.
Data: <P ò“÷ > 50 04 F2 93 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000152BBE1AC60, 16 bytes long.
Data: <0 ò“÷ > 30 04 F2 93 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000152BBE1AD50, 16 bytes long.
Data: <à ò“÷ > E0 02 F2 93 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000152BBE1B250, 16 bytes long.
Data: < ò“÷ > 10 04 F2 93 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000152BBE1B200, 16 bytes long.
Data: <p ò“÷ > 70 04 F2 93 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000152BBE1B0C0, 16 bytes long.
Data: < Àð“÷ > 18 C0 F0 93 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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