Task 38610908
| Name | p38_A27_A31_r0_5-QUICO_ATM_OpenFF_p38-2-6-RND3888_0 |
| Workunit | 31563722 |
| Created | 15 Apr 2026, 14:07:36 UTC |
| Sent | 15 Apr 2026, 14:07:43 UTC |
| Report deadline | 20 Apr 2026, 14:07:43 UTC |
| Received | 15 Apr 2026, 19:01:03 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 643627 |
| Run time | 3 hours 2 min 16 sec |
| CPU time | 2 hours 56 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 | 724.16 MB |
| Peak swap size | 13.15 GB |
| Peak disk usage | 3.05 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:46:24 (33560): wrapper (7.9.26016): starting
10:46:24 (33560): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A31_0.pdb
QB_A27_A31_0.xml
QB_A27_A31.inpcrd
QB_A27_A31_input.yaml
QB_A27_A31.pdb
QB_A27_A31.prmtop
QB_A27_A31_sys.xml
run.bat
run.sh
10:46:25 (33560): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:46:25 (33560): 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\20\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\20\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
13:47:50 (33560): C:/Windows/system32/cmd.exe exited; CPU time 10609.468750
13:47:50 (33560): 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: 214701647 bytes.
Dumping objects ->
{3835495} normal block at 0x000002669AD55FA0, 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 0x000002669AD55F30, 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 0x000002669AD56240, 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 0x000002669AD55E50, 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 0x000002669AD55DE0, 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 0x000002669CA1ACD0, 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 0x000002669AD4E560, 8 bytes long.
Data: < Ìšf > 00 00 CC 9A 66 02 00 00
{3833967} normal block at 0x000002669AD4DC50, 8 bytes long.
Data: <Ðnªœf > D0 6E AA 9C 66 02 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002669AD58120, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000002669AD42980, 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 0x000002669AD570B0, 16 bytes long.
Data: < wÕšf > 18 77 D5 9A 66 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000002669AD56750, 16 bytes long.
Data: <ðvÕšf > F0 76 D5 9A 66 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002669AD50410, 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 0x000002669AD56AC0, 16 bytes long.
Data: <ÈvÕšf > C8 76 D5 9A 66 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002669AD56660, 16 bytes long.
Data: < vÕšf > A0 76 D5 9A 66 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002669AD57060, 16 bytes long.
Data: <xvÕšf > 78 76 D5 9A 66 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002669AD56FC0, 16 bytes long.
Data: <PvÕšf > 50 76 D5 9A 66 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002669AD55D00, 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 0x000002669AD56C50, 16 bytes long.
Data: <8 Õšf > 38 1A D5 9A 66 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002669AD50A10, 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 0x000002669AD56700, 16 bytes long.
Data: < Õšf > 10 1A D5 9A 66 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002669AD56ED0, 16 bytes long.
Data: <è Õšf > E8 19 D5 9A 66 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002669AD571A0, 16 bytes long.
Data: <À Õšf > C0 19 D5 9A 66 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002669AD57380, 16 bytes long.
Data: < Õšf > 98 19 D5 9A 66 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002669AD56B10, 16 bytes long.
Data: <p Õšf > 70 19 D5 9A 66 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002669AD56D40, 16 bytes long.
Data: <H Õšf > 48 19 D5 9A 66 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002669AD50C50, 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 0x000002669AD56BB0, 16 bytes long.
Data: < Õšf > 20 19 D5 9A 66 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002669AD51920, 320 bytes long.
Data: <°kÕšf P Õšf > B0 6B D5 9A 66 02 00 00 50 0C D5 9A 66 02 00 00
{279} normal block at 0x000002669AD56E30, 16 bytes long.
Data: <0vÕšf > 30 76 D5 9A 66 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002669AD571F0, 16 bytes long.
Data: < vÕšf > 08 76 D5 9A 66 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002669AD50110, 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 0x000002669AD56F20, 16 bytes long.
Data: <àuÕšf > E0 75 D5 9A 66 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002669AD50590, 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 0x000002669AD56DE0, 16 bytes long.
Data: <(uÕšf > 28 75 D5 9A 66 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002669AD56A70, 16 bytes long.
Data: < uÕšf > 00 75 D5 9A 66 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002669AD565C0, 16 bytes long.
Data: <ØtÕšf > D8 74 D5 9A 66 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002669AD56890, 16 bytes long.
Data: <°tÕšf > B0 74 D5 9A 66 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002669AD56E80, 16 bytes long.
Data: < tÕšf > 88 74 D5 9A 66 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002669AD57010, 16 bytes long.
Data: <`tÕšf > 60 74 D5 9A 66 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002669AD56C00, 16 bytes long.
Data: < \Õšf > 90 5C D5 9A 66 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002669AD55C90, 40 bytes long.
Data: < lÕšf Ь¡œf > 00 6C D5 9A 66 02 00 00 D0 AC A1 9C 66 02 00 00
{265} normal block at 0x000002669AD564D0, 16 bytes long.
Data: <@tÕšf > 40 74 D5 9A 66 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002669AD56F70, 16 bytes long.
Data: < tÕšf > 18 74 D5 9A 66 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002669AD504D0, 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 0x000002669AD56CA0, 16 bytes long.
Data: <ðsÕšf > F0 73 D5 9A 66 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002669AD573F0, 992 bytes long.
Data: < lÕšf Ð Õšf > A0 6C D5 9A 66 02 00 00 D0 04 D5 9A 66 02 00 00
{97} normal block at 0x000002669AD50890, 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 0x000002669AD4E970, 16 bytes long.
Data: <@ Ôšf > 40 20 D4 9A 66 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000002669AD42040, 40 bytes long.
Data: <péÔšf Õšf > 70 E9 D4 9A 66 02 00 00 90 08 D5 9A 66 02 00 00
{74} normal block at 0x000002669AD4DC00, 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 0x000002669AD4E380, 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 0x000002669AD4E4C0, 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 0x000002669AD4E330, 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 0x000002669AD4E510, 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 0x000002669AD4DD90, 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 0x000002669AD4E240, 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 0x000002669AD4DBB0, 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 0x000002669AD4E060, 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 0x000002669AD4E100, 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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