Task 38607530
| Name | MCL1_A30_A15_r0_1-QUICO_ATM_OpenFF_MCL1-1-6-RND0128_1 |
| Workunit | 31560987 |
| Created | 14 Apr 2026, 11:21:39 UTC |
| Sent | 14 Apr 2026, 11:23:37 UTC |
| Report deadline | 19 Apr 2026, 11:23:37 UTC |
| Received | 14 Apr 2026, 16:49:08 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 198644 |
| Run time | 5 hours 25 min 31 sec |
| CPU time | 5 hours 28 min 46 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 44,610.77 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 486.25 MB |
| Peak swap size | 12.63 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
04:24:41 (2880): wrapper (7.9.26016): starting
04:24:41 (2880): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A15_0.pdb
QB_A30_A15_0.xml
QB_A30_A15.inpcrd
QB_A30_A15_input.yaml
QB_A30_A15.pdb
QB_A30_A15.prmtop
QB_A30_A15_sys.xml
run.bat
run.sh
04:24:42 (2880): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:24:42 (2880): 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
09:48:30 (2880): C:/Windows/system32/cmd.exe exited; CPU time 19726.750000
09:48:30 (2880): 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: 220290071 bytes.
Dumping objects ->
{3835314} normal block at 0x0000013CCE0BE270, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835303} normal block at 0x0000013CCE0BDD30, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835292} normal block at 0x0000013CCE0988A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835281} normal block at 0x0000013CCE0987C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835270} normal block at 0x0000013CCE098590, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835239} normal block at 0x0000013CCFF290A0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835228} normal block at 0x0000013CCFF430D0, 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) : {3835225} normal block at 0x0000013CCE08E690, 8 bytes long.
Data: < `Î< > 00 00 60 CE 3C 01 00 00
{3834574} normal block at 0x0000013CCFF42C00, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833957} normal block at 0x0000013CCE08ECD0, 8 bytes long.
Data: <ÀxøÏ< > C0 78 F8 CF 3C 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000013CCE086430, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000013CCE085400, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x0000013CCE099F60, 16 bytes long.
Data: <x¯ Î< > 78 AF 09 CE 3C 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000013CCE09A190, 16 bytes long.
Data: <P¯ Î< > 50 AF 09 CE 3C 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000013CCE096570, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x0000013CCE099D80, 16 bytes long.
Data: <(¯ Î< > 28 AF 09 CE 3C 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000013CCE09A870, 16 bytes long.
Data: < ¯ Î< > 00 AF 09 CE 3C 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000013CCE09A820, 16 bytes long.
Data: <Ø® Î< > D8 AE 09 CE 3C 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000013CCE09A140, 16 bytes long.
Data: <°® Î< > B0 AE 09 CE 3C 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000013CCE098600, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x0000013CCE09A050, 16 bytes long.
Data: < ç Î< > 88 E7 07 CE 3C 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000013CCE095DF0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x0000013CCE09A0F0, 16 bytes long.
Data: <`ç Î< > 60 E7 07 CE 3C 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000013CCE09A0A0, 16 bytes long.
Data: <8ç Î< > 38 E7 07 CE 3C 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000013CCE09A500, 16 bytes long.
Data: < ç Î< > 10 E7 07 CE 3C 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000013CCE09A7D0, 16 bytes long.
Data: <èæ Î< > E8 E6 07 CE 3C 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000013CCE09A460, 16 bytes long.
Data: <Àæ Î< > C0 E6 07 CE 3C 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000013CCE09A690, 16 bytes long.
Data: < æ Î< > 98 E6 07 CE 3C 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000013CCE095A30, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x0000013CCE09A410, 16 bytes long.
Data: <pæ Î< > 70 E6 07 CE 3C 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000013CCE07E670, 320 bytes long.
Data: < ¤ Î< 0Z Î< > 10 A4 09 CE 3C 01 00 00 30 5A 09 CE 3C 01 00 00
{274} normal block at 0x0000013CCE09AAA0, 16 bytes long.
Data: < ® Î< > 90 AE 09 CE 3C 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000013CCE09A320, 16 bytes long.
Data: <h® Î< > 68 AE 09 CE 3C 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000013CCE0958B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x0000013CCE099C90, 16 bytes long.
Data: <@® Î< > 40 AE 09 CE 3C 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000013CCE0956D0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x0000013CCE09AA50, 16 bytes long.
Data: < ­ Î< > 88 AD 09 CE 3C 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000013CCE09A9B0, 16 bytes long.
Data: <`­ Î< > 60 AD 09 CE 3C 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000013CCE099D30, 16 bytes long.
Data: <8­ Î< > 38 AD 09 CE 3C 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000013CCE099EC0, 16 bytes long.
Data: < ­ Î< > 10 AD 09 CE 3C 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000013CCE09A1E0, 16 bytes long.
Data: <è¬ Î< > E8 AC 09 CE 3C 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000013CCE09A780, 16 bytes long.
Data: <À¬ Î< > C0 AC 09 CE 3C 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000013CCE09A000, 16 bytes long.
Data: <P‡ Î< > 50 87 09 CE 3C 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000013CCE098750, 40 bytes long.
Data: <   Î<   òÏ< > 00 A0 09 CE 3C 01 00 00 A0 90 F2 CF 3C 01 00 00
{260} normal block at 0x0000013CCE09A6E0, 16 bytes long.
Data: < ¬ Î< > A0 AC 09 CE 3C 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000013CCE09A280, 16 bytes long.
Data: <x¬ Î< > 78 AC 09 CE 3C 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000013CCE096150, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x0000013CCE09A730, 16 bytes long.
Data: <P¬ Î< > 50 AC 09 CE 3C 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000013CCE09AC50, 992 bytes long.
Data: <0§ Î< Pa Î< > 30 A7 09 CE 3C 01 00 00 50 61 09 CE 3C 01 00 00
{92} normal block at 0x0000013CCE096090, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x0000013CCE08E910, 16 bytes long.
Data: <Ѓ Î< > D0 83 09 CE 3C 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x0000013CCE0983D0, 40 bytes long.
Data: < é Î< ` Î< > 10 E9 08 CE 3C 01 00 00 90 60 09 CE 3C 01 00 00
{69} normal block at 0x0000013CCE08E640, 16 bytes long.
Data: < êWÒ÷ > 80 EA 57 D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000013CCE08EE60, 16 bytes long.
Data: <@éWÒ÷ > 40 E9 57 D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000013CCE08E2D0, 16 bytes long.
Data: <øWTÒ÷ > F8 57 54 D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000013CCE08E550, 16 bytes long.
Data: <ØWTÒ÷ > D8 57 54 D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000013CCE08F090, 16 bytes long.
Data: <P TÒ÷ > 50 04 54 D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000013CCE08E960, 16 bytes long.
Data: <0 TÒ÷ > 30 04 54 D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000013CCE08EF50, 16 bytes long.
Data: <à TÒ÷ > E0 02 54 D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000013CCE08EC30, 16 bytes long.
Data: < TÒ÷ > 10 04 54 D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000013CCE08ED70, 16 bytes long.
Data: <p TÒ÷ > 70 04 54 D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000013CCE08EC80, 16 bytes long.
Data: < ÀRÒ÷ > 18 C0 52 D2 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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