Task 38613038
| Name | hif2a_A14_A05_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-3-6-RND7436_1 |
| Workunit | 31565580 |
| Created | 16 Apr 2026, 15:02:41 UTC |
| Sent | 16 Apr 2026, 15:02:48 UTC |
| Report deadline | 21 Apr 2026, 15:02:48 UTC |
| Received | 17 Apr 2026, 6:45:54 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 622440 |
| Run time | 2 hours 52 min 16 sec |
| CPU time | 2 hours 47 min 58 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 20,672.39 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 447.47 MB |
| Peak swap size | 8.01 GB |
| Peak disk usage | 2.89 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
05:54:25 (46972): wrapper (7.9.26016): starting
05:54:25 (46972): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A05_0.pdb
QB_A14_A05_0.xml
QB_A14_A05.inpcrd
QB_A14_A05_input.yaml
QB_A14_A05.pdb
QB_A14_A05.prmtop
QB_A14_A05_sys.xml
run.bat
run.sh
05:54:26 (46972): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:54:26 (46972): 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
08:45:43 (46972): C:/Windows/system32/cmd.exe exited; CPU time 10078.984375
08:45:43 (46972): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 170123141 bytes.
Dumping objects ->
{3835342} normal block at 0x000002F8DCF98F60, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835331} normal block at 0x000002F8DCF98A20, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835320} normal block at 0x000002F8DCF98860, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835309} normal block at 0x000002F8DCF99190, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835298} normal block at 0x000002F8DB214D90, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835267} normal block at 0x000002F8DCFA6380, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835256} normal block at 0x000002F8DCFBD0C0, 100 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) : {3835253} normal block at 0x000002F8DB20D670, 8 bytes long.
Data: < Ûø > 00 00 1B DB F8 02 00 00
{3834590} normal block at 0x000002F8DCFBD160, 100 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833953} normal block at 0x000002F8DB20D300, 8 bytes long.
Data: <P× Ûø > 50 D7 1F DB F8 02 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002F8DB201680, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002F8DB202380, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x000002F8DB216420, 16 bytes long.
Data: <¸g!Ûø > B8 67 21 DB F8 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002F8DB215660, 16 bytes long.
Data: < g!Ûø > 90 67 21 DB F8 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002F8DB2116C0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x000002F8DB215ED0, 16 bytes long.
Data: <hg!Ûø > 68 67 21 DB F8 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002F8DB215B60, 16 bytes long.
Data: <@g!Ûø > 40 67 21 DB F8 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002F8DB215CA0, 16 bytes long.
Data: < g!Ûø > 18 67 21 DB F8 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002F8DB2158E0, 16 bytes long.
Data: <ðf!Ûø > F0 66 21 DB F8 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002F8DB214E70, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x000002F8DB215610, 16 bytes long.
Data: < Ûø > 88 07 20 DB F8 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002F8DB210C40, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x000002F8DB215A70, 16 bytes long.
Data: <` Ûø > 60 07 20 DB F8 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002F8DB215890, 16 bytes long.
Data: <8 Ûø > 38 07 20 DB F8 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002F8DB2157A0, 16 bytes long.
Data: < Ûø > 10 07 20 DB F8 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002F8DB215520, 16 bytes long.
Data: <è Ûø > E8 06 20 DB F8 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002F8DB215FC0, 16 bytes long.
Data: <À Ûø > C0 06 20 DB F8 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002F8DB215C00, 16 bytes long.
Data: < Ûø > 98 06 20 DB F8 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002F8DB211480, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x000002F8DB215A20, 16 bytes long.
Data: <p Ûø > 70 06 20 DB F8 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002F8DB200670, 320 bytes long.
Data: < Z!Ûø !Ûø > 20 5A 21 DB F8 02 00 00 80 14 21 DB F8 02 00 00
{272} normal block at 0x000002F8DB2157F0, 16 bytes long.
Data: <Ðf!Ûø > D0 66 21 DB F8 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002F8DB215D40, 16 bytes long.
Data: <¨f!Ûø > A8 66 21 DB F8 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002F8DB210D60, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x000002F8DB215E80, 16 bytes long.
Data: < f!Ûø > 80 66 21 DB F8 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002F8DB210B20, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x000002F8DB215700, 16 bytes long.
Data: <Èe!Ûø > C8 65 21 DB F8 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002F8DB2163D0, 16 bytes long.
Data: < e!Ûø > A0 65 21 DB F8 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002F8DB215D90, 16 bytes long.
Data: <xe!Ûø > 78 65 21 DB F8 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002F8DB216380, 16 bytes long.
Data: <Pe!Ûø > 50 65 21 DB F8 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002F8DB215980, 16 bytes long.
Data: <(e!Ûø > 28 65 21 DB F8 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002F8DB2155C0, 16 bytes long.
Data: < e!Ûø > 00 65 21 DB F8 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002F8DB216330, 16 bytes long.
Data: <ÀH!Ûø > C0 48 21 DB F8 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002F8DB2148C0, 40 bytes long.
Data: <0c!Ûø cúÜø > 30 63 21 DB F8 02 00 00 80 63 FA DC F8 02 00 00
{258} normal block at 0x000002F8DB215570, 16 bytes long.
Data: <àd!Ûø > E0 64 21 DB F8 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002F8DB2154D0, 16 bytes long.
Data: <¸d!Ûø > B8 64 21 DB F8 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002F8DB210A60, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x000002F8DB215BB0, 16 bytes long.
Data: < d!Ûø > 90 64 21 DB F8 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000002F8DB216490, 992 bytes long.
Data: <°[!Ûø ` !Ûø > B0 5B 21 DB F8 02 00 00 60 0A 21 DB F8 02 00 00
{90} normal block at 0x000002F8DB2115A0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x000002F8DB20DFD0, 16 bytes long.
Data: <àN!Ûø > E0 4E 21 DB F8 02 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000002F8DB214EE0, 40 bytes long.
Data: <Ðß Ûø   !Ûø > D0 DF 20 DB F8 02 00 00 A0 15 21 DB F8 02 00 00
{67} normal block at 0x000002F8DB20D210, 16 bytes long.
Data: < êþ ö > 80 EA FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002F8DB20D170, 16 bytes long.
Data: <@éþ ö > 40 E9 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002F8DB20DE90, 16 bytes long.
Data: <øWû ö > F8 57 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002F8DB20D580, 16 bytes long.
Data: <ØWû ö > D8 57 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002F8DB20DDF0, 16 bytes long.
Data: <P û ö > 50 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002F8DB20DE40, 16 bytes long.
Data: <0 û ö > 30 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002F8DB20D850, 16 bytes long.
Data: <à û ö > E0 02 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002F8DB20D800, 16 bytes long.
Data: < û ö > 10 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002F8DB20D620, 16 bytes long.
Data: <p û ö > 70 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002F8DB20DDA0, 16 bytes long.
Data: < Àù ö > 18 C0 F9 1A F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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