Task 38608102
| Name | p38_A21_A31_r0_1-QUICO_ATM_OpenFF_p38-0-6-RND7567_0 |
| Workunit | 31561520 |
| Created | 14 Apr 2026, 15:07:58 UTC |
| Sent | 14 Apr 2026, 15:16:12 UTC |
| Report deadline | 19 Apr 2026, 15:16:12 UTC |
| Received | 15 Apr 2026, 6:37:27 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 609926 |
| Run time | 5 hours 11 min 1 sec |
| CPU time | 5 hours 11 min 1 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 50,496.01 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 657.25 MB |
| Peak swap size | 6.90 GB |
| Peak disk usage | 3.05 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:32:31 (9872): wrapper (7.9.26016): starting
03:32:31 (9872): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A31_0.pdb
QB_A21_A31_0.xml
QB_A21_A31.inpcrd
QB_A21_A31_input.yaml
QB_A21_A31.pdb
QB_A21_A31.prmtop
QB_A21_A31_sys.xml
run.bat
run.sh
03:32:34 (9872): Library/usr/bin/tar.exe exited; CPU time 0.031250
03:32:34 (9872): 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\5\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\5\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
08:36:46 (9872): C:/Windows/system32/cmd.exe exited; CPU time 18661.500000
08:36:46 (9872): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 413836295 bytes.
Dumping objects ->
{3835266} normal block at 0x000001CDB1B01C20, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835255} normal block at 0x000001CDB1B02240, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835244} normal block at 0x000001CDB1B021D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835233} normal block at 0x000001CDB1B01910, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835222} normal block at 0x000001CDB1B027F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835191} normal block at 0x000001CDB379DAD0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835180} normal block at 0x000001CDB1ACDD00, 255 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) : {3835177} normal block at 0x000001CDB1ADEA50, 8 bytes long.
Data: < ü±Í > 00 00 FC B1 CD 01 00 00
{3834571} normal block at 0x000001CDB1ACD800, 255 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833961} normal block at 0x000001CDB1ADEC30, 8 bytes long.
Data: < ëh³Í > 00 EB 68 B3 CD 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001CDB1ACE0C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001CDB1AC9850, 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 0x000001CDB1ADEA00, 16 bytes long.
Data: <H÷­±Í > 48 F7 AD B1 CD 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001CDB1ADE9B0, 16 bytes long.
Data: < ÷­±Í > 20 F7 AD B1 CD 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001CDB1AD9A80, 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 0x000001CDB1ADE960, 16 bytes long.
Data: <øö­±Í > F8 F6 AD B1 CD 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001CDB1ADE820, 16 bytes long.
Data: <Ðö­±Í > D0 F6 AD B1 CD 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001CDB1ADE910, 16 bytes long.
Data: <¨ö­±Í > A8 F6 AD B1 CD 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001CDB1ADE5F0, 16 bytes long.
Data: < ö­±Í > 80 F6 AD B1 CD 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001CDB1ADAA50, 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 0x000001CDB1ADF3B0, 16 bytes long.
Data: <ا¬±Í > D8 A7 AC B1 CD 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001CDB1AD8DC0, 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 0x000001CDB1ADF360, 16 bytes long.
Data: <°§¬±Í > B0 A7 AC B1 CD 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001CDB1ADE7D0, 16 bytes long.
Data: < §¬±Í > 88 A7 AC B1 CD 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001CDB1ADF270, 16 bytes long.
Data: <`§¬±Í > 60 A7 AC B1 CD 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001CDB1ADF180, 16 bytes long.
Data: <8§¬±Í > 38 A7 AC B1 CD 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001CDB1ADF040, 16 bytes long.
Data: < §¬±Í > 10 A7 AC B1 CD 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001CDB1ADE690, 16 bytes long.
Data: <覬±Í > E8 A6 AC B1 CD 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001CDB1AD9960, 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 0x000001CDB1ADE550, 16 bytes long.
Data: <À¦¬±Í > C0 A6 AC B1 CD 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001CDB1ACA6C0, 320 bytes long.
Data: <På­±Í ` ­±Í > 50 E5 AD B1 CD 01 00 00 60 99 AD B1 CD 01 00 00
{276} normal block at 0x000001CDB1ADEAF0, 16 bytes long.
Data: <`ö­±Í > 60 F6 AD B1 CD 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001CDB1ADE5A0, 16 bytes long.
Data: <8ö­±Í > 38 F6 AD B1 CD 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001CDB1AD9420, 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 0x000001CDB1ADE870, 16 bytes long.
Data: < ö­±Í > 10 F6 AD B1 CD 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001CDB1AD92A0, 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 0x000001CDB1ADF130, 16 bytes long.
Data: <Xõ­±Í > 58 F5 AD B1 CD 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001CDB1ADF2C0, 16 bytes long.
Data: <0õ­±Í > 30 F5 AD B1 CD 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001CDB1ADE780, 16 bytes long.
Data: < õ­±Í > 08 F5 AD B1 CD 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001CDB1ADF0E0, 16 bytes long.
Data: <àô­±Í > E0 F4 AD B1 CD 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001CDB1ADEAA0, 16 bytes long.
Data: <¸ô­±Í > B8 F4 AD B1 CD 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001CDB1ADF090, 16 bytes long.
Data: < ô­±Í > 90 F4 AD B1 CD 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001CDB1ADEFF0, 16 bytes long.
Data: <°§­±Í > B0 A7 AD B1 CD 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001CDB1ADA7B0, 40 bytes long.
Data: <ðï­±Í ÐÚy³Í > F0 EF AD B1 CD 01 00 00 D0 DA 79 B3 CD 01 00 00
{262} normal block at 0x000001CDB1ADEF00, 16 bytes long.
Data: <pô­±Í > 70 F4 AD B1 CD 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001CDB1ADE4B0, 16 bytes long.
Data: <Hô­±Í > 48 F4 AD B1 CD 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001CDB1AD9240, 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 0x000001CDB1ADF1D0, 16 bytes long.
Data: < ô­±Í > 20 F4 AD B1 CD 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001CDB1ADF420, 992 bytes long.
Data: <Ðñ­±Í @’­±Í > D0 F1 AD B1 CD 01 00 00 40 92 AD B1 CD 01 00 00
{94} normal block at 0x000001CDB1AD8E20, 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 0x000001CDB1ACBDD0, 16 bytes long.
Data: <p©­±Í > 70 A9 AD B1 CD 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001CDB1ADA970, 40 bytes long.
Data: <н¬±Í Ž­±Í > D0 BD AC B1 CD 01 00 00 20 8E AD B1 CD 01 00 00
{71} normal block at 0x000001CDB1ACC410, 16 bytes long.
Data: < êðï÷ > 80 EA F0 EF F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001CDB1ACBB00, 16 bytes long.
Data: <@éðï÷ > 40 E9 F0 EF F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001CDB1ACC3C0, 16 bytes long.
Data: <øWíï÷ > F8 57 ED EF F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001CDB1ACC370, 16 bytes long.
Data: <ØWíï÷ > D8 57 ED EF F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001CDB1ACC4B0, 16 bytes long.
Data: <P íï÷ > 50 04 ED EF F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001CDB1ACB790, 16 bytes long.
Data: <0 íï÷ > 30 04 ED EF F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001CDB1ACB740, 16 bytes long.
Data: <à íï÷ > E0 02 ED EF F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001CDB1ACB650, 16 bytes long.
Data: < íï÷ > 10 04 ED EF F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001CDB1ACC460, 16 bytes long.
Data: <p íï÷ > 70 04 ED EF F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001CDB1ACBAB0, 16 bytes long.
Data: < Àëï÷ > 18 C0 EB EF F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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