Task 38622452
| Name | p38_2_A21_A33_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-4-6-RND9825_1 |
| Workunit | 31573201 |
| Created | 20 Apr 2026, 18:15:48 UTC |
| Sent | 20 Apr 2026, 18:15:51 UTC |
| Report deadline | 25 Apr 2026, 18:15:51 UTC |
| Received | 21 Apr 2026, 0:23:34 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 593616 |
| Run time | 3 hours 38 min 37 sec |
| CPU time | 3 hours 38 min 37 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,505.83 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 681.92 MB |
| Peak swap size | 6.86 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
05:48:01 (47428): wrapper (7.9.26016): starting
05:48:01 (47428): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A33_0.pdb
QB_A21_A33_0.xml
QB_A21_A33.inpcrd
QB_A21_A33_input.yaml
QB_A21_A33.pdb
QB_A21_A33.prmtop
QB_A21_A33_sys.xml
run.bat
run.sh
05:48:02 (47428): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:48:02 (47428): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
'DOSKEY' ‚́A“à•”ƒRƒ}ƒ“ƒh‚Ü‚½‚ÍŠO•”ƒRƒ}ƒ“ƒhA
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WARNING: The script pyaml.exe is installed in 'D:\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 'D:\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
09:23:03 (47428): C:/Windows/system32/cmd.exe exited; CPU time 13117.203125
09:23:03 (47428): 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: 203882523 bytes.
Dumping objects ->
{3835325} normal block at 0x000001B567180A00, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835314} normal block at 0x000001B567180990, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835303} normal block at 0x000001B567180B50, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835292} normal block at 0x000001B567180A70, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835281} normal block at 0x000001B5671811E0, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{3835250} normal block at 0x000001B567695E20, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835237} normal block at 0x000001B56562E780, 8 bytes long.
Data: < _eµ > 00 00 5F 65 B5 01 00 00
{3834073} normal block at 0x000001B56562DDD0, 8 bytes long.
Data: < Ýaeµ > 90 DD 61 65 B5 01 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001B5656211E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001B565622240, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{300} normal block at 0x000001B565636730, 16 bytes long.
Data: <¸uceµ > B8 75 63 65 B5 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001B565636690, 16 bytes long.
Data: < uceµ > 90 75 63 65 B5 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001B5656308C0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{297} normal block at 0x000001B565636500, 16 bytes long.
Data: <huceµ > 68 75 63 65 B5 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001B565636870, 16 bytes long.
Data: <@uceµ > 40 75 63 65 B5 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001B565636C80, 16 bytes long.
Data: < uceµ > 18 75 63 65 B5 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001B565636D20, 16 bytes long.
Data: < tceµ > F0 74 63 65 B5 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001B565632370, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{292} normal block at 0x000001B565636320, 16 bytes long.
Data: <( beµ > 28 0E 62 65 B5 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B5656301A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x000001B565636820, 16 bytes long.
Data: < beµ > 00 0E 62 65 B5 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B5656362D0, 16 bytes long.
Data: <Ø beµ > D8 0D 62 65 B5 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B565636AA0, 16 bytes long.
Data: <° beµ > B0 0D 62 65 B5 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B565636A00, 16 bytes long.
Data: < beµ > 88 0D 62 65 B5 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B565636BE0, 16 bytes long.
Data: <` beµ > 60 0D 62 65 B5 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B565636F00, 16 bytes long.
Data: <8 beµ > 38 0D 62 65 B5 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B565630200, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x000001B5656366E0, 16 bytes long.
Data: < beµ > 10 0D 62 65 B5 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B565620D10, 320 bytes long.
Data: < fceµ ceµ > E0 66 63 65 B5 01 00 00 00 02 63 65 B5 01 00 00
{280} normal block at 0x000001B565636CD0, 16 bytes long.
Data: <Ðtceµ > D0 74 63 65 B5 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B565636F50, 16 bytes long.
Data: <¨tceµ > A8 74 63 65 B5 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B5656309E0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{277} normal block at 0x000001B565636910, 16 bytes long.
Data: < tceµ > 80 74 63 65 B5 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B565630B60, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{275} normal block at 0x000001B565636A50, 16 bytes long.
Data: <Èsceµ > C8 73 63 65 B5 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B5656369B0, 16 bytes long.
Data: < sceµ > A0 73 63 65 B5 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B565636780, 16 bytes long.
Data: <xsceµ > 78 73 63 65 B5 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B5656371D0, 16 bytes long.
Data: <Psceµ > 50 73 63 65 B5 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B5656370E0, 16 bytes long.
Data: <(sceµ > 28 73 63 65 B5 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B5656368C0, 16 bytes long.
Data: < sceµ > 00 73 63 65 B5 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B565636FA0, 16 bytes long.
Data: < &ceµ > 10 26 63 65 B5 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B565632610, 40 bytes long.
Data: < oceµ ^igµ > A0 6F 63 65 B5 01 00 00 20 5E 69 67 B5 01 00 00
{266} normal block at 0x000001B565637040, 16 bytes long.
Data: < rceµ > E0 72 63 65 B5 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B565636FF0, 16 bytes long.
Data: <¸rceµ > B8 72 63 65 B5 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B565630AA0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{263} normal block at 0x000001B565636E60, 16 bytes long.
Data: < rceµ > 90 72 63 65 B5 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B565637290, 992 bytes long.
Data: <`nceµ ceµ > 60 6E 63 65 B5 01 00 00 A0 0A 63 65 B5 01 00 00
{98} normal block at 0x000001B565630860, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x000001B56562E190, 16 bytes long.
Data: <Ð ceµ > D0 20 63 65 B5 01 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x000001B5656320D0, 40 bytes long.
Data: < beµ ` ceµ > 90 E1 62 65 B5 01 00 00 60 08 63 65 B5 01 00 00
{73} normal block at 0x000001B56562DF10, 16 bytes long.
Data: < j > 80 EA EC 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001B56562DBA0, 16 bytes long.
Data: <@ j > 40 E9 EC 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001B56562DC40, 16 bytes long.
Data: < W j > F8 57 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001B56562DD30, 16 bytes long.
Data: <ØW j > D8 57 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001B56562DE70, 16 bytes long.
Data: <P j > 50 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001B56562E0F0, 16 bytes long.
Data: <0 j > 30 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B56562E730, 16 bytes long.
Data: < j > E0 02 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B56562E410, 16 bytes long.
Data: < j > 10 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B56562E5A0, 16 bytes long.
Data: <p j > 70 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B56562DEC0, 16 bytes long.
Data: < À j > 18 C0 E7 6A F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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