Task 38629363
| Name | MCL1_RE_A24_A31_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1_RE-5-6-RND7417_0 |
| Workunit | 31578845 |
| Created | 25 Apr 2026, 3:27:32 UTC |
| Sent | 25 Apr 2026, 3:27:37 UTC |
| Report deadline | 30 Apr 2026, 3:27:37 UTC |
| Received | 25 Apr 2026, 5:01:17 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 609285 |
| Run time | 1 hours 32 min 38 sec |
| CPU time | 1 hours 30 min 16 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 111,639.24 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 528.07 MB |
| Peak swap size | 12.97 GB |
| Peak disk usage | 3.46 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:28:19 (48620): wrapper (7.9.26016): starting
20:28:19 (48620): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A31_0.pdb
QB_A24_A31_0.xml
QB_A24_A31.inpcrd
QB_A24_A31_input.yaml
QB_A24_A31.pdb
QB_A24_A31.prmtop
QB_A24_A31_sys.xml
run.bat
run.sh
20:28:20 (48620): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:28:20 (48620): 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
22:00:23 (48620): C:/Windows/system32/cmd.exe exited; CPU time 5416.203125
22:00:23 (48620): 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: 98850123 bytes.
Dumping objects ->
{3835200} normal block at 0x0000016CC33D5340, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835189} normal block at 0x0000016CC33D52D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835178} normal block at 0x0000016CC33D5180, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835167} normal block at 0x0000016CC33D5110, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835156} normal block at 0x0000016CC33D5260, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835125} normal block at 0x0000016CC512B1A0, 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) : {3835112} normal block at 0x0000016CC33CDC60, 8 bytes long.
Data: < 9Ãl > 00 00 39 C3 6C 01 00 00
{3833961} normal block at 0x0000016CC33CD710, 8 bytes long.
Data: <@G Ål > 40 47 18 C5 6C 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000016CC33C1270, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000016CC33C2860, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x0000016CC33D5C10, 16 bytes long.
Data: <hm=Ãl > 68 6D 3D C3 6C 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000016CC33D64D0, 16 bytes long.
Data: <@m=Ãl > 40 6D 3D C3 6C 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000016CC33D02B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x0000016CC33D5E90, 16 bytes long.
Data: < m=Ãl > 18 6D 3D C3 6C 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000016CC33D5F30, 16 bytes long.
Data: <ðl=Ãl > F0 6C 3D C3 6C 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000016CC33D6430, 16 bytes long.
Data: <Èl=Ãl > C8 6C 3D C3 6C 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000016CC33D67F0, 16 bytes long.
Data: < l=Ãl > A0 6C 3D C3 6C 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000016CC33D50A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x0000016CC33D6480, 16 bytes long.
Data: <x <Ãl > 78 08 3C C3 6C 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000016CC33CFDD0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x0000016CC33D69D0, 16 bytes long.
Data: <P <Ãl > 50 08 3C C3 6C 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000016CC33D5DA0, 16 bytes long.
Data: <( <Ãl > 28 08 3C C3 6C 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000016CC33D6340, 16 bytes long.
Data: < <Ãl > 00 08 3C C3 6C 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000016CC33D68E0, 16 bytes long.
Data: <Ø <Ãl > D8 07 3C C3 6C 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000016CC33D5BC0, 16 bytes long.
Data: <° <Ãl > B0 07 3C C3 6C 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000016CC33D6980, 16 bytes long.
Data: < <Ãl > 88 07 3C C3 6C 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000016CC33CFA10, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x0000016CC33D67A0, 16 bytes long.
Data: <` <Ãl > 60 07 3C C3 6C 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000016CC33C0760, 320 bytes long.
Data: < g=Ãl ú<Ãl > A0 67 3D C3 6C 01 00 00 10 FA 3C C3 6C 01 00 00
{276} normal block at 0x0000016CC33D6610, 16 bytes long.
Data: < l=Ãl > 80 6C 3D C3 6C 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000016CC33D63E0, 16 bytes long.
Data: <Xl=Ãl > 58 6C 3D C3 6C 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000016CC33D0190, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x0000016CC33D6390, 16 bytes long.
Data: <0l=Ãl > 30 6C 3D C3 6C 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000016CC33CF950, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x0000016CC33D5D50, 16 bytes long.
Data: <xk=Ãl > 78 6B 3D C3 6C 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000016CC33D5FD0, 16 bytes long.
Data: <Pk=Ãl > 50 6B 3D C3 6C 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000016CC33D6660, 16 bytes long.
Data: <(k=Ãl > 28 6B 3D C3 6C 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000016CC33D5D00, 16 bytes long.
Data: < k=Ãl > 00 6B 3D C3 6C 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000016CC33D5E40, 16 bytes long.
Data: <Øj=Ãl > D8 6A 3D C3 6C 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000016CC33D6750, 16 bytes long.
Data: <°j=Ãl > B0 6A 3D C3 6C 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000016CC33D66B0, 16 bytes long.
Data: <ðQ=Ãl > F0 51 3D C3 6C 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000016CC33D51F0, 40 bytes long.
Data: <°f=Ãl  ± Ål > B0 66 3D C3 6C 01 00 00 A0 B1 12 C5 6C 01 00 00
{262} normal block at 0x0000016CC33D5B20, 16 bytes long.
Data: < j=Ãl > 90 6A 3D C3 6C 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000016CC33D62A0, 16 bytes long.
Data: <hj=Ãl > 68 6A 3D C3 6C 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000016CC33CF9B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x0000016CC33D6200, 16 bytes long.
Data: <@j=Ãl > 40 6A 3D C3 6C 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000016CC33D6A40, 992 bytes long.
Data: < b=Ãl °ù<Ãl > 00 62 3D C3 6C 01 00 00 B0 F9 3C C3 6C 01 00 00
{94} normal block at 0x0000016CC33D0370, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x0000016CC33CDC10, 16 bytes long.
Data: <ðÜ;Ãl > F0 DC 3B C3 6C 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x0000016CC33BDCF0, 40 bytes long.
Data: < Ü<Ãl p =Ãl > 10 DC 3C C3 6C 01 00 00 70 03 3D C3 6C 01 00 00
{71} normal block at 0x0000016CC33CDBC0, 16 bytes long.
Data: < ê•ë÷ > 80 EA 95 EB F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000016CC33CE110, 16 bytes long.
Data: <@é•ë÷ > 40 E9 95 EB F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000016CC33CD530, 16 bytes long.
Data: <øW’ë÷ > F8 57 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000016CC33CD670, 16 bytes long.
Data: <ØW’ë÷ > D8 57 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000016CC33CDB20, 16 bytes long.
Data: <P ’ë÷ > 50 04 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000016CC33CDEE0, 16 bytes long.
Data: <0 ’ë÷ > 30 04 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000016CC33CD800, 16 bytes long.
Data: <à ’ë÷ > E0 02 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000016CC33CDB70, 16 bytes long.
Data: < ’ë÷ > 10 04 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000016CC33CDA80, 16 bytes long.
Data: <p ’ë÷ > 70 04 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000016CC33CE070, 16 bytes long.
Data: < À ë÷ > 18 C0 90 EB F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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