Task 38614632
| Name | p38_2_A02_A06_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-0-6-RND8572_0 |
| Workunit | 31566993 |
| Created | 17 Apr 2026, 13:42:02 UTC |
| Sent | 17 Apr 2026, 13:42:47 UTC |
| Report deadline | 22 Apr 2026, 13:42:47 UTC |
| Received | 17 Apr 2026, 18:17:06 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 643627 |
| Run time | 2 hours 42 min 58 sec |
| CPU time | 2 hours 34 min 49 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 83,076.53 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 751.00 MB |
| Peak swap size | 13.21 GB |
| Peak disk usage | 3.02 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:21:04 (11208): wrapper (7.9.26016): starting
10:21:04 (11208): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A06_0.pdb
QB_A02_A06_0.xml
QB_A02_A06.inpcrd
QB_A02_A06_input.yaml
QB_A02_A06.pdb
QB_A02_A06.prmtop
QB_A02_A06_sys.xml
run.bat
run.sh
10:21:05 (11208): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:21:05 (11208): 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
13:03:18 (11208): C:/Windows/system32/cmd.exe exited; CPU time 9289.453125
13:03:18 (11208): 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: 168002649 bytes.
Dumping objects ->
{3835495} normal block at 0x000001C8D59E55B0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835484} normal block at 0x000001C8D59E5540, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835473} normal block at 0x000001C8D59E54D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835462} normal block at 0x000001C8D59E5460, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835451} normal block at 0x000001C8D59E53F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835420} normal block at 0x000001C8D7684EC0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835407} normal block at 0x000001C8D59DE690, 8 bytes long.
Data: < ÕÈ > 00 00 99 D5 C8 01 00 00
{3833967} normal block at 0x000001C8D59DDAB0, 8 bytes long.
Data: < Hn×È > A0 48 6E D7 C8 01 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001C8D59D1620, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001C8D59D1E90, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x000001C8D59E6060, 16 bytes long.
Data: <ØožÕÈ > D8 6F 9E D5 C8 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001C8D59E6A60, 16 bytes long.
Data: <°ožÕÈ > B0 6F 9E D5 C8 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001C8D59E0310, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x000001C8D59E6A10, 16 bytes long.
Data: < ožÕÈ > 88 6F 9E D5 C8 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001C8D59E6470, 16 bytes long.
Data: <`ožÕÈ > 60 6F 9E D5 C8 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001C8D59E66A0, 16 bytes long.
Data: <8ožÕÈ > 38 6F 9E D5 C8 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001C8D59E6970, 16 bytes long.
Data: < ožÕÈ > 10 6F 9E D5 C8 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C8D59E57E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x000001C8D59E6790, 16 bytes long.
Data: <H÷œÕÈ > 48 F7 9C D5 C8 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C8D59DFF50, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x000001C8D59E60B0, 16 bytes long.
Data: < ÷œÕÈ > 20 F7 9C D5 C8 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C8D59E6740, 16 bytes long.
Data: <øöœÕÈ > F8 F6 9C D5 C8 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C8D59E6920, 16 bytes long.
Data: <ÐöœÕÈ > D0 F6 9C D5 C8 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C8D59E6290, 16 bytes long.
Data: <¨öœÕÈ > A8 F6 9C D5 C8 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C8D59E5F20, 16 bytes long.
Data: < öœÕÈ > 80 F6 9C D5 C8 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C8D59E5ED0, 16 bytes long.
Data: <XöœÕÈ > 58 F6 9C D5 C8 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C8D59DFEF0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x000001C8D59E5E30, 16 bytes long.
Data: <0öœÕÈ > 30 F6 9C D5 C8 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C8D59CF630, 320 bytes long.
Data: <0^žÕÈ ðþ ÕÈ > 30 5E 9E D5 C8 01 00 00 F0 FE 9D D5 C8 01 00 00
{279} normal block at 0x000001C8D59E69C0, 16 bytes long.
Data: <ðnžÕÈ > F0 6E 9E D5 C8 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C8D59E65B0, 16 bytes long.
Data: <ÈnžÕÈ > C8 6E 9E D5 C8 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C8D59E07F0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x000001C8D59E5F70, 16 bytes long.
Data: < nžÕÈ > A0 6E 9E D5 C8 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C8D59E0790, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x000001C8D59E6420, 16 bytes long.
Data: <èmžÕÈ > E8 6D 9E D5 C8 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C8D59E68D0, 16 bytes long.
Data: <ÀmžÕÈ > C0 6D 9E D5 C8 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C8D59E66F0, 16 bytes long.
Data: < mžÕÈ > 98 6D 9E D5 C8 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001C8D59E6B00, 16 bytes long.
Data: <pmžÕÈ > 70 6D 9E D5 C8 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C8D59E6600, 16 bytes long.
Data: <HmžÕÈ > 48 6D 9E D5 C8 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C8D59E6560, 16 bytes long.
Data: < mžÕÈ > 20 6D 9E D5 C8 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C8D59E5D90, 16 bytes long.
Data: < VžÕÈ > 90 56 9E D5 C8 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C8D59E5690, 40 bytes long.
Data: < ]žÕÈ ÀNh×È > 90 5D 9E D5 C8 01 00 00 C0 4E 68 D7 C8 01 00 00
{265} normal block at 0x000001C8D59E63D0, 16 bytes long.
Data: < mžÕÈ > 00 6D 9E D5 C8 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C8D59E6BF0, 16 bytes long.
Data: <ØlžÕÈ > D8 6C 9E D5 C8 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001C8D59DFB90, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x000001C8D59E64C0, 16 bytes long.
Data: <°lžÕÈ > B0 6C 9E D5 C8 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C8D59E6CB0, 992 bytes long.
Data: <ÀdžÕÈ û ÕÈ > C0 64 9E D5 C8 01 00 00 90 FB 9D D5 C8 01 00 00
{97} normal block at 0x000001C8D59E0130, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x000001C8D59DE6E0, 16 bytes long.
Data: <pÆœÕÈ > 70 C6 9C D5 C8 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000001C8D59CC670, 40 bytes long.
Data: <àæ ÕÈ 0 žÕÈ > E0 E6 9D D5 C8 01 00 00 30 01 9E D5 C8 01 00 00
{74} normal block at 0x000001C8D59DE5F0, 16 bytes long.
Data: < ê àö > 80 EA 01 E0 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001C8D59DE640, 16 bytes long.
Data: <@é àö > 40 E9 01 E0 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001C8D59DDF10, 16 bytes long.
Data: <øWþßö > F8 57 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001C8D59DE730, 16 bytes long.
Data: <ØWþßö > D8 57 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001C8D59DE000, 16 bytes long.
Data: <P þßö > 50 04 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001C8D59DE5A0, 16 bytes long.
Data: <0 þßö > 30 04 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C8D59DDDD0, 16 bytes long.
Data: <à þßö > E0 02 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C8D59DE500, 16 bytes long.
Data: < þßö > 10 04 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C8D59DDA60, 16 bytes long.
Data: <p þßö > 70 04 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C8D59DE190, 16 bytes long.
Data: < Àüßö > 18 C0 FC DF F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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