Task 38624667
| Name | PTP1B_A07_A17_r0_5-QUICO_ATM_OpenFF23_NAGL_PTP1B-0-6-RND4912_0 |
| Workunit | 31575014 |
| Created | 23 Apr 2026, 8:24:45 UTC |
| Sent | 23 Apr 2026, 8:24:50 UTC |
| Report deadline | 28 Apr 2026, 8:24:50 UTC |
| Received | 23 Apr 2026, 10:29:33 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 637469 |
| Run time | 2 hours 4 min 43 sec |
| CPU time | 2 hours 5 min |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,520.73 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 555.16 MB |
| Peak swap size | 9.86 GB |
| Peak disk usage | 2.95 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
10:25:48 (22980): wrapper (7.9.26016): starting
10:25:48 (22980): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A17_0.pdb
QB_A07_A17_0.xml
QB_A07_A17.inpcrd
QB_A07_A17_input.yaml
QB_A07_A17.pdb
QB_A07_A17.prmtop
QB_A07_A17_sys.xml
run.bat
run.sh
10:25:49 (22980): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:25:49 (22980): 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 'X:\BOINC_Data\02_9002\slots\2\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 'X:\BOINC_Data\02_9002\slots\2\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
12:28:49 (22980): C:/Windows/system32/cmd.exe exited; CPU time 7500.203125
12:28:49 (22980): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 148946093 bytes.
Dumping objects ->
{3835638} normal block at 0x000001D681FEE7B0, 48 bytes long.
Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835627} normal block at 0x000001D681FEE900, 48 bytes long.
Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835616} normal block at 0x000001D680276F80, 48 bytes long.
Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54
{3835605} normal block at 0x000001D680276E30, 48 bytes long.
Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835594} normal block at 0x000001D680277140, 48 bytes long.
Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F
{3835563} normal block at 0x000001D682037A00, 64 bytes long.
Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835552} normal block at 0x000001D6802E2D50, 195 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) : {3835549} normal block at 0x000001D68026F6C0, 8 bytes long.
Data: < “ Ö > 00 00 93 80 D6 01 00 00
{3834728} normal block at 0x000001D6802E4650, 195 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833953} normal block at 0x000001D68026F670, 8 bytes long.
Data: <pz ‚Ö > 70 7A 09 82 D6 01 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001D6802634F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001D680263E90, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x000001D680277650, 16 bytes long.
Data: <H ' Ö > 48 88 27 80 D6 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001D6802776F0, 16 bytes long.
Data: < ' Ö > 20 88 27 80 D6 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001D680273110, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x000001D6802782D0, 16 bytes long.
Data: <ø‡' Ö > F8 87 27 80 D6 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001D680278460, 16 bytes long.
Data: <Ї' Ö > D0 87 27 80 D6 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001D680277C90, 16 bytes long.
Data: <¨‡' Ö > A8 87 27 80 D6 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001D680278190, 16 bytes long.
Data: < ‡' Ö > 80 87 27 80 D6 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001D680277450, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x000001D680277600, 16 bytes long.
Data: < & Ö > 18 11 26 80 D6 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001D680273410, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x000001D680278140, 16 bytes long.
Data: <ð & Ö > F0 10 26 80 D6 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001D680277EC0, 16 bytes long.
Data: <È & Ö > C8 10 26 80 D6 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001D6802775B0, 16 bytes long.
Data: <  & Ö > A0 10 26 80 D6 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001D680277DD0, 16 bytes long.
Data: <x & Ö > 78 10 26 80 D6 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001D680278280, 16 bytes long.
Data: <P & Ö > 50 10 26 80 D6 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001D680277B00, 16 bytes long.
Data: <( & Ö > 28 10 26 80 D6 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001D6802738F0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x000001D6802776A0, 16 bytes long.
Data: < & Ö > 00 10 26 80 D6 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001D680261000, 320 bytes long.
Data: < v' Ö ð8' Ö > A0 76 27 80 D6 01 00 00 F0 38 27 80 D6 01 00 00
{272} normal block at 0x000001D680277E70, 16 bytes long.
Data: <`‡' Ö > 60 87 27 80 D6 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001D6802780F0, 16 bytes long.
Data: <8‡' Ö > 38 87 27 80 D6 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001D680272E10, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x000001D680277D30, 16 bytes long.
Data: < ‡' Ö > 10 87 27 80 D6 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001D680273350, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x000001D680277970, 16 bytes long.
Data: <X†' Ö > 58 86 27 80 D6 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001D680277830, 16 bytes long.
Data: <0†' Ö > 30 86 27 80 D6 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001D6802777E0, 16 bytes long.
Data: < †' Ö > 08 86 27 80 D6 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001D6802784B0, 16 bytes long.
Data: <à…' Ö > E0 85 27 80 D6 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001D680277D80, 16 bytes long.
Data: <¸…' Ö > B8 85 27 80 D6 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001D680277560, 16 bytes long.
Data: < …' Ö > 90 85 27 80 D6 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001D680277920, 16 bytes long.
Data: < r' Ö > 20 72 27 80 D6 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001D680277220, 40 bytes long.
Data: < y' Ö z ‚Ö > 20 79 27 80 D6 01 00 00 00 7A 03 82 D6 01 00 00
{258} normal block at 0x000001D680278320, 16 bytes long.
Data: <p…' Ö > 70 85 27 80 D6 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001D680277BA0, 16 bytes long.
Data: <H…' Ö > 48 85 27 80 D6 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001D680273830, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x000001D680278410, 16 bytes long.
Data: < …' Ö > 20 85 27 80 D6 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001D680278520, 992 bytes long.
Data: < „' Ö 08' Ö > 10 84 27 80 D6 01 00 00 30 38 27 80 D6 01 00 00
{90} normal block at 0x000001D680272E70, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x000001D68026FE90, 16 bytes long.
Data: < & Ö > 20 0D 26 80 D6 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000001D680260D20, 40 bytes long.
Data: < þ& Ö p.' Ö > 90 FE 26 80 D6 01 00 00 70 2E 27 80 D6 01 00 00
{67} normal block at 0x000001D68026F530, 16 bytes long.
Data: < ê!åö > 80 EA 21 E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001D68026F4E0, 16 bytes long.
Data: <@é!åö > 40 E9 21 E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001D68026FF30, 16 bytes long.
Data: <øW åö > F8 57 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001D68026F940, 16 bytes long.
Data: <ØW åö > D8 57 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001D68026F3F0, 16 bytes long.
Data: <P åö > 50 04 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001D68026F5D0, 16 bytes long.
Data: <0 åö > 30 04 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001D68026F2B0, 16 bytes long.
Data: <à åö > E0 02 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001D68026F260, 16 bytes long.
Data: < åö > 10 04 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001D68026F8F0, 16 bytes long.
Data: <p åö > 70 04 1E E5 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001D68026FAD0, 16 bytes long.
Data: < À åö > 18 C0 1C E5 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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