Task 38635535
| Name | MCL1_RE_A42_A37_r0_2-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-5-6-RND0089_0 |
| Workunit | 31583970 |
| Created | 28 Apr 2026, 13:44:34 UTC |
| Sent | 28 Apr 2026, 13:44:59 UTC |
| Report deadline | 3 May 2026, 13:44:59 UTC |
| Received | 29 Apr 2026, 18:06:51 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 610880 |
| Run time | 10 hours 45 min 9 sec |
| CPU time | 10 hours 45 min 9 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 8,879.47 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 473.75 MB |
| Peak swap size | 12.49 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
09:26:24 (28524): wrapper (7.9.26016): starting
09:26:24 (28524): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A42_A37_0.pdb
QB_A42_A37_0.xml
QB_A42_A37.inpcrd
QB_A42_A37_input.yaml
QB_A42_A37.pdb
QB_A42_A37.prmtop
QB_A42_A37_sys.xml
run.bat
run.sh
09:26:25 (28524): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:26:25 (28524): 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 'E:\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 'E:\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
20:06:28 (28524): C:/Windows/system32/cmd.exe exited; CPU time 38709.703125
20:06:28 (28524): called boinc_finish(0)
0 bytes in 0 Free Blocks.
376 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: 520864437 bytes.
Dumping objects ->
{3835314} normal block at 0x000001C1C35B4A80, 48 bytes long.
Data: <PATH=E:\BOINC\sl> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835303} normal block at 0x000001C1C52F5410, 32 bytes long.
Data: <HOME=E:\BOINC\sl> 48 4F 4D 45 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835292} normal block at 0x000001C1C52F5EF0, 32 bytes long.
Data: <TMP=E:\BOINC\slo> 54 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3835281} normal block at 0x000001C1C52F56B0, 32 bytes long.
Data: <TEMP=E:\BOINC\sl> 54 45 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835270} normal block at 0x000001C1C52F5B90, 32 bytes long.
Data: <TMPDIR=E:\BOINC\> 54 4D 50 44 49 52 3D 45 3A 5C 42 4F 49 4E 43 5C
{3835239} normal block at 0x000001C1C35B4E00, 48 bytes long.
Data: <PATH=E:\BOINC\sl> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835228} normal block at 0x000001C1C52BCC00, 100 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 0x000001C1C35AD6B0, 8 bytes long.
Data: < RÃÁ > 00 00 52 C3 C1 01 00 00
{3834578} normal block at 0x000001C1C52BBD00, 100 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 0x000001C1C35AD110, 8 bytes long.
Data: <ð®/ÅÁ > F0 AE 2F C5 C1 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001C1C35A08A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001C1C35A1AF0, 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 0x000001C1C35B5A90, 16 bytes long.
Data: <(h[ÃÁ > 28 68 5B C3 C1 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001C1C35B62B0, 16 bytes long.
Data: < h[ÃÁ > 00 68 5B C3 C1 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C1C35B0880, 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 0x000001C1C35B5A40, 16 bytes long.
Data: <Øg[ÃÁ > D8 67 5B C3 C1 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C1C35B58B0, 16 bytes long.
Data: <°g[ÃÁ > B0 67 5B C3 C1 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C1C35B61C0, 16 bytes long.
Data: < g[ÃÁ > 88 67 5B C3 C1 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C1C35B57C0, 16 bytes long.
Data: <`g[ÃÁ > 60 67 5B C3 C1 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C1C35B4D20, 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 0x000001C1C35B5C70, 16 bytes long.
Data: <(ÅYÃÁ > 28 C5 59 C3 C1 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C1C35B0D60, 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 0x000001C1C35B63A0, 16 bytes long.
Data: < ÅYÃÁ > 00 C5 59 C3 C1 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C1C35B6300, 16 bytes long.
Data: <ØÄYÃÁ > D8 C4 59 C3 C1 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C1C35B59F0, 16 bytes long.
Data: <°ÄYÃÁ > B0 C4 59 C3 C1 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C1C35B5810, 16 bytes long.
Data: < ÄYÃÁ > 88 C4 59 C3 C1 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C1C35B6120, 16 bytes long.
Data: <`ÄYÃÁ > 60 C4 59 C3 C1 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C1C35B5720, 16 bytes long.
Data: <8ÄYÃÁ > 38 C4 59 C3 C1 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C1C35B0CA0, 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 0x000001C1C35B5860, 16 bytes long.
Data: < ÄYÃÁ > 10 C4 59 C3 C1 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C1C359C410, 320 bytes long.
Data: <`X[ÃÁ   [ÃÁ > 60 58 5B C3 C1 01 00 00 A0 0C 5B C3 C1 01 00 00
{274} normal block at 0x000001C1C35B5680, 16 bytes long.
Data: <@g[ÃÁ > 40 67 5B C3 C1 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C1C35B5630, 16 bytes long.
Data: < g[ÃÁ > 18 67 5B C3 C1 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C1C35B0FA0, 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 0x000001C1C35B5E00, 16 bytes long.
Data: <ðf[ÃÁ > F0 66 5B C3 C1 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C1C35B0C40, 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 0x000001C1C35B6350, 16 bytes long.
Data: <8f[ÃÁ > 38 66 5B C3 C1 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C1C35B5CC0, 16 bytes long.
Data: < f[ÃÁ > 10 66 5B C3 C1 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C1C35B60D0, 16 bytes long.
Data: <èe[ÃÁ > E8 65 5B C3 C1 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C1C35B5F40, 16 bytes long.
Data: <Àe[ÃÁ > C0 65 5B C3 C1 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C1C35B56D0, 16 bytes long.
Data: < e[ÃÁ > 98 65 5B C3 C1 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C1C35B5950, 16 bytes long.
Data: <pe[ÃÁ > 70 65 5B C3 C1 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C1C35B6170, 16 bytes long.
Data: <°L[ÃÁ > B0 4C 5B C3 C1 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C1C35B4CB0, 40 bytes long.
Data: <pa[ÃÁ N[ÃÁ > 70 61 5B C3 C1 01 00 00 00 4E 5B C3 C1 01 00 00
{260} normal block at 0x000001C1C35B6260, 16 bytes long.
Data: <Pe[ÃÁ > 50 65 5B C3 C1 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001C1C35B6210, 16 bytes long.
Data: <(e[ÃÁ > 28 65 5B C3 C1 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001C1C35B0AC0, 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 0x000001C1C35B6080, 16 bytes long.
Data: < e[ÃÁ > 00 65 5B C3 C1 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001C1C35B6500, 992 bytes long.
Data: < `[ÃÁ À [ÃÁ > 80 60 5B C3 C1 01 00 00 C0 0A 5B C3 C1 01 00 00
{92} normal block at 0x000001C1C35B11E0, 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 0x000001C1C35AD8E0, 16 bytes long.
Data: < [ÃÁ > 00 06 5B C3 C1 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001C1C35B0600, 40 bytes long.
Data: <àØZÃÁ à [ÃÁ > E0 D8 5A C3 C1 01 00 00 E0 11 5B C3 C1 01 00 00
{69} normal block at 0x000001C1C35ACF80, 16 bytes long.
Data: < êè;÷ > 80 EA E8 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C1C35ADB10, 16 bytes long.
Data: <@éè;÷ > 40 E9 E8 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C1C35ADED0, 16 bytes long.
Data: <øWå;÷ > F8 57 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C1C35AD5C0, 16 bytes long.
Data: <ØWå;÷ > D8 57 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C1C35ADE30, 16 bytes long.
Data: <P å;÷ > 50 04 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C1C35ADC50, 16 bytes long.
Data: <0 å;÷ > 30 04 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C1C35ADD90, 16 bytes long.
Data: <à å;÷ > E0 02 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C1C35ADE80, 16 bytes long.
Data: < å;÷ > 10 04 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001C1C35AD660, 16 bytes long.
Data: <p å;÷ > 70 04 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001C1C35AD520, 16 bytes long.
Data: < Àã;÷ > 18 C0 E3 3B F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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