Task 38642030
| Name | p38_3_A23_A08_r0_4-QUICO_ATM_OpenFF_NAGL_p38_3-5-6-RND2216_1 |
| Workunit | 31588832 |
| Created | 4 May 2026, 5:59:55 UTC |
| Sent | 4 May 2026, 6:00:02 UTC |
| Report deadline | 9 May 2026, 6:00:02 UTC |
| Received | 7 May 2026, 3:40:38 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 622119 |
| Run time | 5 hours 7 min 18 sec |
| CPU time | 4 hours 51 min 4 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 21,381.78 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 696.51 MB |
| Peak swap size | 8.39 GB |
| Peak disk usage | 3.93 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:08:12 (15736): wrapper (7.9.26016): starting
14:08:12 (15736): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A08_0.pdb
QB_A23_A08_0.xml
QB_A23_A08.inpcrd
QB_A23_A08_input.yaml
QB_A23_A08.pdb
QB_A23_A08.prmtop
QB_A23_A08_sys.xml
run.bat
run.sh
14:08:13 (15736): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:08:13 (15736): 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
19:14:07 (15736): C:/Windows/system32/cmd.exe exited; CPU time 17464.062500
19:14:07 (15736): called boinc_finish(0)
0 bytes in 0 Free Blocks.
428 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: 298766524 bytes.
Dumping objects ->
{3835277} normal block at 0x00000244DA7B8040, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835266} normal block at 0x00000244D89451D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835255} normal block at 0x00000244D89450F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835244} normal block at 0x00000244D8945080, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835233} normal block at 0x00000244D8944EC0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835202} normal block at 0x00000244DA76A370, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835191} normal block at 0x00000244DA77C9D0, 86 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) : {3835188} normal block at 0x00000244D893DF80, 8 bytes long.
Data: < ÙD > 00 00 00 D9 44 02 00 00
{3834565} normal block at 0x00000244DA77C250, 86 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 0x00000244D893D620, 8 bytes long.
Data: < GӯD > 20 47 94 D8 44 02 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000244D8941F20, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000244D892F340, 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 0x00000244D8946470, 16 bytes long.
Data: <¨m”ØD > A8 6D 94 D8 44 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000244D8946420, 16 bytes long.
Data: < mӯD > 80 6D 94 D8 44 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000244D893F970, 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 0x00000244D8945CF0, 16 bytes long.
Data: <XmӯD > 58 6D 94 D8 44 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000244D8946510, 16 bytes long.
Data: <0mӯD > 30 6D 94 D8 44 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000244D8945D90, 16 bytes long.
Data: < mӯD > 08 6D 94 D8 44 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000244D8945C50, 16 bytes long.
Data: <àl”ØD > E0 6C 94 D8 44 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000244D8945160, 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 0x00000244D8945AC0, 16 bytes long.
Data: <8““ØD > 38 93 93 D8 44 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000244D893FAF0, 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 0x00000244D89468D0, 16 bytes long.
Data: < ““ØD > 10 93 93 D8 44 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000244D89463D0, 16 bytes long.
Data: <è’“ØD > E8 92 93 D8 44 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000244D8946560, 16 bytes long.
Data: <À’“ØD > C0 92 93 D8 44 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000244D8946650, 16 bytes long.
Data: < ’“ØD > 98 92 93 D8 44 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000244D8945CA0, 16 bytes long.
Data: <p’“ØD > 70 92 93 D8 44 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000244D8946330, 16 bytes long.
Data: <H’“ØD > 48 92 93 D8 44 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000244D89402D0, 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 0x00000244D8946A10, 16 bytes long.
Data: < ’“ØD > 20 92 93 D8 44 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000244D8939220, 320 bytes long.
Data: < j”ØD Ð ”ØD > 10 6A 94 D8 44 02 00 00 D0 02 94 D8 44 02 00 00
{276} normal block at 0x00000244D8945B10, 16 bytes long.
Data: <Àl”ØD > C0 6C 94 D8 44 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000244D8946790, 16 bytes long.
Data: < lӯD > 98 6C 94 D8 44 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000244D893FEB0, 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 0x00000244D89469C0, 16 bytes long.
Data: <plӯD > 70 6C 94 D8 44 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000244D8940390, 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 0x00000244D8946740, 16 bytes long.
Data: <¸k”ØD > B8 6B 94 D8 44 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000244D8945BB0, 16 bytes long.
Data: < kӯD > 90 6B 94 D8 44 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000244D8946830, 16 bytes long.
Data: <hkӯD > 68 6B 94 D8 44 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000244D8945B60, 16 bytes long.
Data: <@kӯD > 40 6B 94 D8 44 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000244D8946880, 16 bytes long.
Data: < kӯD > 18 6B 94 D8 44 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000244D8946380, 16 bytes long.
Data: <ðj”ØD > F0 6A 94 D8 44 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000244D8946970, 16 bytes long.
Data: < SӯD > 90 53 94 D8 44 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000244D8945390, 40 bytes long.
Data: <pi”ØD p£vÚD > 70 69 94 D8 44 02 00 00 70 A3 76 DA 44 02 00 00
{262} normal block at 0x00000244D8946150, 16 bytes long.
Data: <Ðj”ØD > D0 6A 94 D8 44 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000244D8946920, 16 bytes long.
Data: <¨j”ØD > A8 6A 94 D8 44 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000244D893FC70, 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 0x00000244D89466F0, 16 bytes long.
Data: < jӯD > 80 6A 94 D8 44 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000244D8946A80, 992 bytes long.
Data: <ðf”ØD pü“ØD > F0 66 94 D8 44 02 00 00 70 FC 93 D8 44 02 00 00
{94} normal block at 0x00000244D8940030, 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 0x00000244D893E110, 16 bytes long.
Data: <Pñ“ØD > 50 F1 93 D8 44 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x00000244D893F150, 40 bytes long.
Data: < á“ØD 0 ”ØD > 10 E1 93 D8 44 02 00 00 30 00 94 D8 44 02 00 00
{71} normal block at 0x00000244D893D8F0, 16 bytes long.
Data: < ê%a÷ > 80 EA 25 61 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000244D893D6C0, 16 bytes long.
Data: <@é%a÷ > 40 E9 25 61 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000244D893E2F0, 16 bytes long.
Data: <øW"a÷ > F8 57 22 61 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000244D893D8A0, 16 bytes long.
Data: <ØW"a÷ > D8 57 22 61 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000244D893E020, 16 bytes long.
Data: <P "a÷ > 50 04 22 61 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000244D893D850, 16 bytes long.
Data: <0 "a÷ > 30 04 22 61 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000244D893DEE0, 16 bytes long.
Data: <à "a÷ > E0 02 22 61 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000244D893DE40, 16 bytes long.
Data: < "a÷ > 10 04 22 61 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000244D893DAD0, 16 bytes long.
Data: <p "a÷ > 70 04 22 61 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000244D893DA30, 16 bytes long.
Data: < À a÷ > 18 C0 20 61 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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