Task 38645064
| Name | shp2_A21_A06_r0_5-QUICO_ATM_GAFF2_NAGL_shp2-4-6-RND8486_0 |
| Workunit | 31590176 |
| Created | 12 May 2026, 6:15:56 UTC |
| Sent | 12 May 2026, 6:16:00 UTC |
| Report deadline | 17 May 2026, 6:16:00 UTC |
| Received | 12 May 2026, 12:46:42 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 506550 |
| Run time | 6 hours 19 min 34 sec |
| CPU time | 6 hours 19 min 34 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 83,073.56 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 921.15 MB |
| Peak swap size | 13.49 GB |
| Peak disk usage | 3.34 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
23:18:16 (33836): wrapper (7.9.26016): starting
23:18:16 (33836): 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
23:18:20 (33836): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:18:20 (33836): 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
05:46:01 (33836): C:/Windows/system32/cmd.exe exited; CPU time 22774.296875
05:46:01 (33836): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 292332671 bytes.
Dumping objects ->
{3835320} normal block at 0x000001F2959F8510, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835309} normal block at 0x000001F2959F8740, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835298} normal block at 0x000001F2959F8C10, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835287} normal block at 0x000001F293B04EE0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835276} normal block at 0x000001F293B04FC0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835245} normal block at 0x000001F295A05630, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835234} normal block at 0x000001F293B2A310, 155 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) : {3835231} normal block at 0x000001F293AFB370, 8 bytes long.
Data: < ”ò > 00 00 01 94 F2 01 00 00
{3834583} normal block at 0x000001F293B2A230, 155 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 0x000001F293AFB640, 8 bytes long.
Data: < D°“ò > 00 44 B0 93 F2 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001F293B015A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001F293AF5F10, 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 0x000001F293B06160, 16 bytes long.
Data: <Hj°“ò > 48 6A B0 93 F2 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001F293B06250, 16 bytes long.
Data: < j°“ò > 20 6A B0 93 F2 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F293AFE7E0, 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 0x000001F293B05DF0, 16 bytes long.
Data: <øi°“ò > F8 69 B0 93 F2 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F293B05CB0, 16 bytes long.
Data: <Ði°“ò > D0 69 B0 93 F2 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F293B05BC0, 16 bytes long.
Data: <¨i°“ò > A8 69 B0 93 F2 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F293B06110, 16 bytes long.
Data: < i°“ò > 80 69 B0 93 F2 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F293B04D20, 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 0x000001F293B05850, 16 bytes long.
Data: <Hµ®“ò > 48 B5 AE 93 F2 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F293AFEC00, 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 0x000001F293B05C60, 16 bytes long.
Data: < µ®“ò > 20 B5 AE 93 F2 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F293B05AD0, 16 bytes long.
Data: <ø´®“ò > F8 B4 AE 93 F2 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F293B06070, 16 bytes long.
Data: <д®“ò > D0 B4 AE 93 F2 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F293B05E40, 16 bytes long.
Data: <¨´®“ò > A8 B4 AE 93 F2 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F293B06200, 16 bytes long.
Data: < ´®“ò > 80 B4 AE 93 F2 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F293B05B70, 16 bytes long.
Data: <X´®“ò > 58 B4 AE 93 F2 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F293AFE720, 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 0x000001F293B06390, 16 bytes long.
Data: <0´®“ò > 30 B4 AE 93 F2 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F293AEB430, 320 bytes long.
Data: < c°“ò 篓ò > 90 63 B0 93 F2 01 00 00 20 E7 AF 93 F2 01 00 00
{275} normal block at 0x000001F293B06020, 16 bytes long.
Data: <`i°“ò > 60 69 B0 93 F2 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F293B05FD0, 16 bytes long.
Data: <8i°“ò > 38 69 B0 93 F2 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F293AFF140, 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 0x000001F293B05990, 16 bytes long.
Data: < i°“ò > 10 69 B0 93 F2 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F293AFE600, 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 0x000001F293B064D0, 16 bytes long.
Data: <Xh°“ò > 58 68 B0 93 F2 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F293B05B20, 16 bytes long.
Data: <0h°“ò > 30 68 B0 93 F2 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F293B05940, 16 bytes long.
Data: < h°“ò > 08 68 B0 93 F2 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F293B06340, 16 bytes long.
Data: <àg°“ò > E0 67 B0 93 F2 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F293B05A30, 16 bytes long.
Data: <¸g°“ò > B8 67 B0 93 F2 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F293B058F0, 16 bytes long.
Data: < g°“ò > 90 67 B0 93 F2 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F293B05D00, 16 bytes long.
Data: <pN°“ò > 70 4E B0 93 F2 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F293B04E70, 40 bytes long.
Data: < ]°“ò 0V •ò > 00 5D B0 93 F2 01 00 00 30 56 A0 95 F2 01 00 00
{261} normal block at 0x000001F293B05A80, 16 bytes long.
Data: <pg°“ò > 70 67 B0 93 F2 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001F293B05C10, 16 bytes long.
Data: <Hg°“ò > 48 67 B0 93 F2 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F293AFEF60, 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 0x000001F293B059E0, 16 bytes long.
Data: < g°“ò > 20 67 B0 93 F2 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001F293B06720, 992 bytes long.
Data: <àY°“ò `ﯓò > E0 59 B0 93 F2 01 00 00 60 EF AF 93 F2 01 00 00
{93} normal block at 0x000001F293AFEA80, 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 0x000001F293AFB280, 16 bytes long.
Data: <ðJ°“ò > F0 4A B0 93 F2 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001F293B04AF0, 40 bytes long.
Data: < ²¯“ò ꯓò > 80 B2 AF 93 F2 01 00 00 80 EA AF 93 F2 01 00 00
{70} normal block at 0x000001F293AFA880, 16 bytes long.
Data: < ê 8ö > 80 EA 0C 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F293AFB230, 16 bytes long.
Data: <@é 8ö > 40 E9 0C 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F293AFAAB0, 16 bytes long.
Data: <øW 8ö > F8 57 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F293AFB2D0, 16 bytes long.
Data: <ØW 8ö > D8 57 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F293AFAA60, 16 bytes long.
Data: <P 8ö > 50 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F293AFB1E0, 16 bytes long.
Data: <0 8ö > 30 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F293AFA740, 16 bytes long.
Data: <à 8ö > E0 02 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F293AFB500, 16 bytes long.
Data: < 8ö > 10 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F293AFAF60, 16 bytes long.
Data: <p 8ö > 70 04 09 38 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001F293AFAF10, 16 bytes long.
Data: < À 8ö > 18 C0 07 38 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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