Task 38645089
| Name | shp2_A21_A06_r0_5-QUICO_ATM_GAFF2_NAGL_shp2-5-6-RND8486_1 |
| Workunit | 31590183 |
| Created | 12 May 2026, 12:48:17 UTC |
| Sent | 12 May 2026, 12:48:18 UTC |
| Report deadline | 17 May 2026, 12:48:18 UTC |
| Received | 12 May 2026, 23:57:45 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 619022 |
| Run time | 9 hours 50 min 5 sec |
| CPU time | 9 hours 19 min 59 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 35,334.17 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 891.25 MB |
| Peak swap size | 7.31 GB |
| Peak disk usage | 3.23 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
06:25:24 (11772): wrapper (7.9.26016): starting
06:25:24 (11772): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A06_0.pdb
QB_A21_A06_0.xml
QB_A21_A06.inpcrd
QB_A21_A06_input.yaml
QB_A21_A06.pdb
QB_A21_A06.prmtop
QB_A21_A06_sys.xml
run.bat
run.sh
06:25:27 (11772): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:25:27 (11772): 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
16:56:49 (11772): C:/Windows/system32/cmd.exe exited; CPU time 33599.187500
16:56:49 (11772): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 451214719 bytes.
Dumping objects ->
{3835310} normal block at 0x000002CD92ED03D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835299} normal block at 0x000002CD911D5B50, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835288} normal block at 0x000002CD911D5AE0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835277} normal block at 0x000002CD911D58B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835266} normal block at 0x000002CD911D5840, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835235} normal block at 0x000002CD92F1BA40, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835224} normal block at 0x000002CD92F31220, 102 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) : {3835221} normal block at 0x000002CD911CC580, 8 bytes long.
Data: < z‘Í > 00 00 7A 91 CD 02 00 00
{3834573} normal block at 0x000002CD92F31170, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x000002CD911CC350, 8 bytes long.
Data: < é*‘Í > 90 E9 2A 91 CD 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002CD911D7670, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002CD911C7DA0, 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 0x000002CD911D6560, 16 bytes long.
Data: <(p ‘Í > 28 70 1D 91 CD 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002CD911D69C0, 16 bytes long.
Data: < p ‘Í > 00 70 1D 91 CD 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002CD911D1CB0, 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 0x000002CD911D68D0, 16 bytes long.
Data: <Øo ‘Í > D8 6F 1D 91 CD 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002CD911D6740, 16 bytes long.
Data: <°o ‘Í > B0 6F 1D 91 CD 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002CD911D62E0, 16 bytes long.
Data: < o ‘Í > 88 6F 1D 91 CD 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002CD911D5F70, 16 bytes long.
Data: <`o ‘Í > 60 6F 1D 91 CD 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002CD911D55A0, 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 0x000002CD911D5FC0, 16 bytes long.
Data: <H® ‘Í > 48 AE 1C 91 CD 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002CD911D1C50, 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 0x000002CD911D61A0, 16 bytes long.
Data: < ® ‘Í > 20 AE 1C 91 CD 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002CD911D5D40, 16 bytes long.
Data: <ø­ ‘Í > F8 AD 1C 91 CD 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002CD911D6A10, 16 bytes long.
Data: <Э ‘Í > D0 AD 1C 91 CD 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002CD911D6010, 16 bytes long.
Data: <¨­ ‘Í > A8 AD 1C 91 CD 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002CD911D64C0, 16 bytes long.
Data: < ­ ‘Í > 80 AD 1C 91 CD 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002CD911D6290, 16 bytes long.
Data: <X­ ‘Í > 58 AD 1C 91 CD 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002CD911D2370, 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 0x000002CD911D6970, 16 bytes long.
Data: <0­ ‘Í > 30 AD 1C 91 CD 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002CD911CAD30, 320 bytes long.
Data: <pi ‘Í p# ‘Í > 70 69 1D 91 CD 02 00 00 70 23 1D 91 CD 02 00 00
{275} normal block at 0x000002CD911D6B50, 16 bytes long.
Data: <@o ‘Í > 40 6F 1D 91 CD 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002CD911D6330, 16 bytes long.
Data: < o ‘Í > 18 6F 1D 91 CD 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002CD911D1B90, 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 0x000002CD911D6240, 16 bytes long.
Data: <ðn ‘Í > F0 6E 1D 91 CD 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002CD911D1FB0, 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 0x000002CD911D6100, 16 bytes long.
Data: <8n ‘Í > 38 6E 1D 91 CD 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002CD911D63D0, 16 bytes long.
Data: < n ‘Í > 10 6E 1D 91 CD 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002CD911D6920, 16 bytes long.
Data: <èm ‘Í > E8 6D 1D 91 CD 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002CD911D6650, 16 bytes long.
Data: <Àm ‘Í > C0 6D 1D 91 CD 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002CD911D6420, 16 bytes long.
Data: < m ‘Í > 98 6D 1D 91 CD 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002CD911D66F0, 16 bytes long.
Data: <pm ‘Í > 70 6D 1D 91 CD 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002CD911D5F20, 16 bytes long.
Data: < Y ‘Í > 20 59 1D 91 CD 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002CD911D5920, 40 bytes long.
Data: < _ ‘Í @ºñ’Í > 20 5F 1D 91 CD 02 00 00 40 BA F1 92 CD 02 00 00
{261} normal block at 0x000002CD911D65B0, 16 bytes long.
Data: <Pm ‘Í > 50 6D 1D 91 CD 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002CD911D6150, 16 bytes long.
Data: <(m ‘Í > 28 6D 1D 91 CD 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002CD911D2430, 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 0x000002CD911D5D90, 16 bytes long.
Data: < m ‘Í > 00 6D 1D 91 CD 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002CD911D6D00, 992 bytes long.
Data: < ] ‘Í 0$ ‘Í > 90 5D 1D 91 CD 02 00 00 30 24 1D 91 CD 02 00 00
{93} normal block at 0x000002CD911D1B30, 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 0x000002CD911CC1C0, 16 bytes long.
Data: <  ‘Í > A0 13 1D 91 CD 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000002CD911D13A0, 40 bytes long.
Data: <ÀÁ ‘Í 0 ‘Í > C0 C1 1C 91 CD 02 00 00 30 1B 1D 91 CD 02 00 00
{70} normal block at 0x000002CD911CC940, 16 bytes long.
Data: < êÎËö > 80 EA CE CB F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002CD911CC4E0, 16 bytes long.
Data: <@éÎËö > 40 E9 CE CB F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002CD911CC8F0, 16 bytes long.
Data: <øWËËö > F8 57 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002CD911CCBC0, 16 bytes long.
Data: <ØWËËö > D8 57 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002CD911CC300, 16 bytes long.
Data: <P ËËö > 50 04 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002CD911CC440, 16 bytes long.
Data: <0 ËËö > 30 04 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002CD911CBFE0, 16 bytes long.
Data: <à ËËö > E0 02 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002CD911CC760, 16 bytes long.
Data: < ËËö > 10 04 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002CD911CCB70, 16 bytes long.
Data: <p ËËö > 70 04 CB CB F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002CD911CCD00, 16 bytes long.
Data: < ÀÉËö > 18 C0 C9 CB F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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