Task 38622072
| Name | p38_2_A14_A01_r0_2-QUICO_ATM_OpenFF_NAGL_p38_2-2-6-RND8402_0 |
| Workunit | 31572887 |
| Created | 20 Apr 2026, 13:29:58 UTC |
| Sent | 20 Apr 2026, 13:30:03 UTC |
| Report deadline | 25 Apr 2026, 13:30:03 UTC |
| Received | 20 Apr 2026, 20:47:22 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 593616 |
| Run time | 3 hours 48 min 40 sec |
| CPU time | 3 hours 48 min 40 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 | 703.39 MB |
| Peak swap size | 6.89 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
02:03:12 (24664): wrapper (7.9.26016): starting
02:03:12 (24664): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A01_0.pdb
QB_A14_A01_0.xml
QB_A14_A01.inpcrd
QB_A14_A01_input.yaml
QB_A14_A01.pdb
QB_A14_A01.prmtop
QB_A14_A01_sys.xml
run.bat
run.sh
02:03:13 (24664): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:03:13 (24664): 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
05:46:52 (24664): C:/Windows/system32/cmd.exe exited; CPU time 13720.953125
05:46:52 (24664): 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: 211575089 bytes.
Dumping objects ->
{3835325} normal block at 0x000001A166C70CA0, 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 0x000001A166C71250, 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 0x000001A166C715D0, 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 0x000001A166C711E0, 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 0x000001A166C70C30, 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 0x000001A166D64580, 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 0x000001A164D2E0E0, 8 bytes long.
Data: < e¡ > 00 00 1A 65 A1 01 00 00
{3834073} normal block at 0x000001A164D2DCD0, 8 bytes long.
Data: <`NÜf¡ > 60 4E DC 66 A1 01 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001A164D216E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001A164D22990, 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 0x000001A164D365C0, 16 bytes long.
Data: < tÓd¡ > E8 74 D3 64 A1 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001A164D36DE0, 16 bytes long.
Data: <ÀtÓd¡ > C0 74 D3 64 A1 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001A164D30DA0, 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 0x000001A164D36A20, 16 bytes long.
Data: < tÓd¡ > 98 74 D3 64 A1 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001A164D36D40, 16 bytes long.
Data: <ptÓd¡ > 70 74 D3 64 A1 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001A164D362A0, 16 bytes long.
Data: <HtÓd¡ > 48 74 D3 64 A1 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001A164D36D90, 16 bytes long.
Data: < tÓd¡ > 20 74 D3 64 A1 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001A164D32460, 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 0x000001A164D36660, 16 bytes long.
Data: < Ód¡ > E8 1B D3 64 A1 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001A164D30740, 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 0x000001A164D36480, 16 bytes long.
Data: <À Ód¡ > C0 1B D3 64 A1 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001A164D36CF0, 16 bytes long.
Data: < Ód¡ > 98 1B D3 64 A1 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001A164D36570, 16 bytes long.
Data: <p Ód¡ > 70 1B D3 64 A1 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001A164D36520, 16 bytes long.
Data: <H Ód¡ > 48 1B D3 64 A1 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001A164D36430, 16 bytes long.
Data: < Ód¡ > 20 1B D3 64 A1 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001A164D364D0, 16 bytes long.
Data: < Ód¡ > F8 1A D3 64 A1 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001A164D30D40, 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 0x000001A164D36840, 16 bytes long.
Data: <Ð Ód¡ > D0 1A D3 64 A1 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001A164D31AD0, 320 bytes long.
Data: <@hÓd¡ @ Ód¡ > 40 68 D3 64 A1 01 00 00 40 0D D3 64 A1 01 00 00
{280} normal block at 0x000001A164D36CA0, 16 bytes long.
Data: < tÓd¡ > 00 74 D3 64 A1 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001A164D36FC0, 16 bytes long.
Data: <ØsÓd¡ > D8 73 D3 64 A1 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001A164D30CE0, 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 0x000001A164D36C50, 16 bytes long.
Data: <°sÓd¡ > B0 73 D3 64 A1 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001A164D30FE0, 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 0x000001A164D363E0, 16 bytes long.
Data: < rÓd¡ > F8 72 D3 64 A1 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001A164D36ED0, 16 bytes long.
Data: <ÐrÓd¡ > D0 72 D3 64 A1 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001A164D36390, 16 bytes long.
Data: <¨rÓd¡ > A8 72 D3 64 A1 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001A164D36E30, 16 bytes long.
Data: < rÓd¡ > 80 72 D3 64 A1 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001A164D36340, 16 bytes long.
Data: <XrÓd¡ > 58 72 D3 64 A1 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001A164D366B0, 16 bytes long.
Data: <0rÓd¡ > 30 72 D3 64 A1 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001A164D367A0, 16 bytes long.
Data: <p Ód¡ > 70 20 D3 64 A1 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001A164D32070, 40 bytes long.
Data: < gÓd¡ EÖf¡ > A0 67 D3 64 A1 01 00 00 80 45 D6 66 A1 01 00 00
{266} normal block at 0x000001A164D362F0, 16 bytes long.
Data: < rÓd¡ > 10 72 D3 64 A1 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001A164D36200, 16 bytes long.
Data: < qÓd¡ > E8 71 D3 64 A1 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001A164D30380, 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 0x000001A164D36C00, 16 bytes long.
Data: <ÀqÓd¡ > C0 71 D3 64 A1 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001A164D371C0, 992 bytes long.
Data: < lÓd¡ Ód¡ > 00 6C D3 64 A1 01 00 00 80 03 D3 64 A1 01 00 00
{98} normal block at 0x000001A164D30320, 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 0x000001A164D2E2C0, 16 bytes long.
Data: <°%Ód¡ > B0 25 D3 64 A1 01 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x000001A164D325B0, 40 bytes long.
Data: <À Òd¡ Ód¡ > C0 E2 D2 64 A1 01 00 00 20 03 D3 64 A1 01 00 00
{73} normal block at 0x000001A164D2E590, 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 0x000001A164D2E860, 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 0x000001A164D2E5E0, 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 0x000001A164D2E3B0, 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 0x000001A164D2E7C0, 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 0x000001A164D2DC80, 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 0x000001A164D2E770, 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 0x000001A164D2DB90, 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 0x000001A164D2E6D0, 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 0x000001A164D2DC30, 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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