Task 38645071
| Name | BACE_A23_A07_r0_5-QUICO_ATM_OpenFF23_NAGL_BACE-5-6-RND6430_0 |
| Workunit | 31590181 |
| Created | 12 May 2026, 9:34:51 UTC |
| Sent | 12 May 2026, 9:34:54 UTC |
| Report deadline | 17 May 2026, 9:34:54 UTC |
| Received | 12 May 2026, 13:09:16 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 613630 |
| Run time | 3 hours 19 min 55 sec |
| CPU time | 2 hours 58 min 41 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 53,036.10 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 664.82 MB |
| Peak swap size | 7.16 GB |
| Peak disk usage | 3.02 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
02:49:39 (3484): wrapper (7.9.26016): starting
02:49:39 (3484): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A07_0.pdb
QB_A23_A07_0.xml
QB_A23_A07.inpcrd
QB_A23_A07_input.yaml
QB_A23_A07.pdb
QB_A23_A07.prmtop
QB_A23_A07_sys.xml
run.bat
run.sh
02:49:41 (3484): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:49:41 (3484): 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
06:08:39 (3484): C:/Windows/system32/cmd.exe exited; CPU time 10721.921875
06:08:39 (3484): 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: 155824665 bytes.
Dumping objects ->
{3835649} normal block at 0x000001B39D803260, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835638} normal block at 0x000001B39BB02E30, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835627} normal block at 0x000001B39BB02CE0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835616} normal block at 0x000001B39BB02C70, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835605} normal block at 0x000001B39BB03220, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835574} normal block at 0x000001B39D75B880, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835563} normal block at 0x000001B39D6D0F10, 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) : {3835560} normal block at 0x000001B39BAFA790, 8 bytes long.
Data: < œ³ > 00 00 08 9C B3 01 00 00
{3834734} normal block at 0x000001B39D6D03B0, 155 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833963} normal block at 0x000001B39BAFB050, 8 bytes long.
Data: < êk ³ > 00 EA 6B 9D B3 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001B39BAFEB40, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001B39BAF6030, 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 0x000001B39BB03600, 16 bytes long.
Data: <HL°›³ > 48 4C B0 9B B3 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001B39BB044B0, 16 bytes long.
Data: < L°›³ > 20 4C B0 9B B3 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001B39BAFCCB0, 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 0x000001B39BB04460, 16 bytes long.
Data: <øK°›³ > F8 4B B0 9B B3 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001B39BB04320, 16 bytes long.
Data: <ÐK°›³ > D0 4B B0 9B B3 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B39BB04280, 16 bytes long.
Data: <¨K°›³ > A8 4B B0 9B B3 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B39BB03FB0, 16 bytes long.
Data: < K°›³ > 80 4B B0 9B B3 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001B39BB02FF0, 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 0x000001B39BB03740, 16 bytes long.
Data: < ô®›³ > 98 F4 AE 9B B3 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B39BAFCC50, 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 0x000001B39BB04370, 16 bytes long.
Data: <pô®›³ > 70 F4 AE 9B B3 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B39BB03920, 16 bytes long.
Data: <Hô®›³ > 48 F4 AE 9B B3 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B39BB03F10, 16 bytes long.
Data: < ô®›³ > 20 F4 AE 9B B3 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B39BB03BF0, 16 bytes long.
Data: <øó®›³ > F8 F3 AE 9B B3 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B39BB038D0, 16 bytes long.
Data: <Ðó®›³ > D0 F3 AE 9B B3 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B39BB04230, 16 bytes long.
Data: <¨ó®›³ > A8 F3 AE 9B B3 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B39BAFD4F0, 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 0x000001B39BB03EC0, 16 bytes long.
Data: < ó®›³ > 80 F3 AE 9B B3 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B39BAEF380, 320 bytes long.
Data: <À>°›³ ðÔ¯›³ > C0 3E B0 9B B3 01 00 00 F0 D4 AF 9B B3 01 00 00
{277} normal block at 0x000001B39BB03650, 16 bytes long.
Data: <`K°›³ > 60 4B B0 9B B3 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B39BB041E0, 16 bytes long.
Data: <8K°›³ > 38 4B B0 9B B3 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001B39BAFD490, 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 0x000001B39BB036A0, 16 bytes long.
Data: < K°›³ > 10 4B B0 9B B3 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B39BAFD250, 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 0x000001B39BB043C0, 16 bytes long.
Data: <XJ°›³ > 58 4A B0 9B B3 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B39BB035B0, 16 bytes long.
Data: <0J°›³ > 30 4A B0 9B B3 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B39BB03880, 16 bytes long.
Data: < J°›³ > 08 4A B0 9B B3 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B39BB03C90, 16 bytes long.
Data: <àI°›³ > E0 49 B0 9B B3 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B39BB03DD0, 16 bytes long.
Data: <¸I°›³ > B8 49 B0 9B B3 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B39BB03560, 16 bytes long.
Data: < I°›³ > 90 49 B0 9B B3 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B39BB03790, 16 bytes long.
Data: <Ð0°›³ > D0 30 B0 9B B3 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B39BB030D0, 40 bytes long.
Data: < 7°›³ ¸u ³ > 90 37 B0 9B B3 01 00 00 80 B8 75 9D B3 01 00 00
{263} normal block at 0x000001B39BB04410, 16 bytes long.
Data: <pI°›³ > 70 49 B0 9B B3 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B39BB04190, 16 bytes long.
Data: <HI°›³ > 48 49 B0 9B B3 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001B39BAFCE90, 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 0x000001B39BB036F0, 16 bytes long.
Data: < I°›³ > 20 49 B0 9B B3 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001B39BB04920, 992 bytes long.
Data: <ð6°›³ ί›³ > F0 36 B0 9B B3 01 00 00 90 CE AF 9B B3 01 00 00
{95} normal block at 0x000001B39BAFD3D0, 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 0x000001B39BAFA880, 16 bytes long.
Data: <0ç®›³ > 30 E7 AE 9B B3 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001B39BAEE730, 40 bytes long.
Data: < ¨¯›³ ÐÓ¯›³ > 80 A8 AF 9B B3 01 00 00 D0 D3 AF 9B B3 01 00 00
{72} normal block at 0x000001B39BAFB1E0, 16 bytes long.
Data: < ê);÷ > 80 EA 29 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001B39BAFA830, 16 bytes long.
Data: <@é);÷ > 40 E9 29 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001B39BAFAC90, 16 bytes long.
Data: <øW&;÷ > F8 57 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001B39BAFB550, 16 bytes long.
Data: <ØW&;÷ > D8 57 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001B39BAFA6F0, 16 bytes long.
Data: <P &;÷ > 50 04 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B39BAFB410, 16 bytes long.
Data: <0 &;÷ > 30 04 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B39BAFAB00, 16 bytes long.
Data: <à &;÷ > E0 02 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B39BAFA7E0, 16 bytes long.
Data: < &;÷ > 10 04 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B39BAFAD30, 16 bytes long.
Data: <p &;÷ > 70 04 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B39BAFA6A0, 16 bytes long.
Data: < À$;÷ > 18 C0 24 3B F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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