Task 38643288
| Name | shp2_A20_A14_r0_1-QUICO_ATM_GAFF2_NAGL_shp2-5-6-RND8651_0 |
| Workunit | 31589780 |
| Created | 7 May 2026, 12:00:19 UTC |
| Sent | 7 May 2026, 12:00:26 UTC |
| Report deadline | 12 May 2026, 12:00:26 UTC |
| Received | 7 May 2026, 17:57:32 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 597749 |
| Run time | 5 hours 53 min 23 sec |
| CPU time | 4 hours 39 min 31 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 40,095.69 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 870.02 MB |
| Peak swap size | 8.72 GB |
| Peak disk usage | 3.23 GB |
Stderr output
<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
07:02:25 (37068): wrapper (7.9.26016): starting
07:02:25 (37068): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A14_0.pdb
QB_A20_A14_0.xml
QB_A20_A14.inpcrd
QB_A20_A14_input.yaml
QB_A20_A14.pdb
QB_A20_A14.prmtop
QB_A20_A14_sys.xml
run.bat
run.sh
07:02:27 (37068): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:02:27 (37068): 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
12:55:42 (37068): C:/Windows/system32/cmd.exe exited; CPU time 16771.390625
12:55:42 (37068): 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: 557983781 bytes.
Dumping objects ->
{3835288} normal block at 0x000001F608BF4030, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835277} normal block at 0x000001F608BF4730, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835266} normal block at 0x000001F608BF4490, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835255} normal block at 0x000001F606FD0C20, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835244} normal block at 0x000001F606FD0B40, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835213} normal block at 0x000001F608C7AE10, 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) : {3835200} normal block at 0x000001F606FCB670, 8 bytes long.
Data: < ¼ ö > 00 00 BC 08 F6 01 00 00
{3833963} normal block at 0x000001F606FCB300, 8 bytes long.
Data: < hÙ ö > 00 68 D9 08 F6 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001F606FC4D10, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001F606FBB810, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000001F606FD2EE0, 16 bytes long.
Data: <È;ý ö > C8 3B FD 06 F6 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001F606FD2D50, 16 bytes long.
Data: < ;ý ö > A0 3B FD 06 F6 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001F606FCD0C0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000001F606FD25D0, 16 bytes long.
Data: <x;ý ö > 78 3B FD 06 F6 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F606FD3070, 16 bytes long.
Data: <P;ý ö > 50 3B FD 06 F6 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001F606FD2C60, 16 bytes long.
Data: <(;ý ö > 28 3B FD 06 F6 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F606FD2530, 16 bytes long.
Data: < ;ý ö > 00 3B FD 06 F6 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F606FD0C90, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000001F606FD2D00, 16 bytes long.
Data: <x³û ö > 78 B3 FB 06 F6 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F606FCD540, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000001F606FD2850, 16 bytes long.
Data: <P³û ö > 50 B3 FB 06 F6 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F606FD3160, 16 bytes long.
Data: <(³û ö > 28 B3 FB 06 F6 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F606FD2800, 16 bytes long.
Data: < ³û ö > 00 B3 FB 06 F6 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F606FD2C10, 16 bytes long.
Data: <زû ö > D8 B2 FB 06 F6 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F606FD2A30, 16 bytes long.
Data: <°²û ö > B0 B2 FB 06 F6 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F606FD2AD0, 16 bytes long.
Data: < ²û ö > 88 B2 FB 06 F6 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F606FCD5A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000001F606FD2940, 16 bytes long.
Data: <`²û ö > 60 B2 FB 06 F6 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F606FBB260, 320 bytes long.
Data: <@)ý ö  Õü ö > 40 29 FD 06 F6 01 00 00 A0 D5 FC 06 F6 01 00 00
{277} normal block at 0x000001F606FD2BC0, 16 bytes long.
Data: <à:ý ö > E0 3A FD 06 F6 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F606FD2670, 16 bytes long.
Data: <¸:ý ö > B8 3A FD 06 F6 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F606FCD300, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000001F606FD32A0, 16 bytes long.
Data: < :ý ö > 90 3A FD 06 F6 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F606FCD4E0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000001F606FD2CB0, 16 bytes long.
Data: <Ø9ý ö > D8 39 FD 06 F6 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F606FD27B0, 16 bytes long.
Data: <°9ý ö > B0 39 FD 06 F6 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F606FD2A80, 16 bytes long.
Data: < 9ý ö > 88 39 FD 06 F6 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F606FD32F0, 16 bytes long.
Data: <`9ý ö > 60 39 FD 06 F6 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F606FD2DF0, 16 bytes long.
Data: <89ý ö > 38 39 FD 06 F6 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F606FD3250, 16 bytes long.
Data: < 9ý ö > 10 39 FD 06 F6 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F606FD3110, 16 bytes long.
Data: <ð ý ö > F0 10 FD 06 F6 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F606FD10F0, 40 bytes long.
Data: < 1ý ö ®Ç ö > 10 31 FD 06 F6 01 00 00 10 AE C7 08 F6 01 00 00
{263} normal block at 0x000001F606FD28A0, 16 bytes long.
Data: <ð8ý ö > F0 38 FD 06 F6 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F606FD2760, 16 bytes long.
Data: <È8ý ö > C8 38 FD 06 F6 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001F606FCCFA0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000001F606FD2710, 16 bytes long.
Data: < 8ý ö > A0 38 FD 06 F6 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F606FD38A0, 992 bytes long.
Data: < 'ý ö  Ïü ö > 10 27 FD 06 F6 01 00 00 A0 CF FC 06 F6 01 00 00
{95} normal block at 0x000001F606FCD720, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000001F606FCB6C0, 16 bytes long.
Data: <à ý ö > E0 0D FD 06 F6 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001F606FD0DE0, 40 bytes long.
Data: <À¶ü ö ×ü ö > C0 B6 FC 06 F6 01 00 00 20 D7 FC 06 F6 01 00 00
{72} normal block at 0x000001F606FCB2B0, 16 bytes long.
Data: < êÌåö > 80 EA CC E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001F606FCB260, 16 bytes long.
Data: <@éÌåö > 40 E9 CC E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001F606FCB800, 16 bytes long.
Data: <øWÉåö > F8 57 C9 E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F606FCBBC0, 16 bytes long.
Data: <ØWÉåö > D8 57 C9 E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F606FCC1B0, 16 bytes long.
Data: <P Éåö > 50 04 C9 E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F606FCB7B0, 16 bytes long.
Data: <0 Éåö > 30 04 C9 E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F606FCBE90, 16 bytes long.
Data: <à Éåö > E0 02 C9 E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F606FCC160, 16 bytes long.
Data: < Éåö > 10 04 C9 E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F606FCBE40, 16 bytes long.
Data: <p Éåö > 70 04 C9 E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F606FCBC60, 16 bytes long.
Data: < ÀÇåö > 18 C0 C7 E5 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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