Task 38619085
| Name | p38_2_A05_A33_r0_3-QUICO_ATM_GAFF2_NAGL_p38_2-1-6-RND2909_0 |
| Workunit | 31570489 |
| Created | 18 Apr 2026, 18:35:26 UTC |
| Sent | 18 Apr 2026, 18:35:32 UTC |
| Report deadline | 23 Apr 2026, 18:35:32 UTC |
| Received | 19 Apr 2026, 1:46:43 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 648432 |
| Run time | 4 hours 30 min 5 sec |
| CPU time | 4 hours 29 min 18 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 16,936.64 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 660.48 MB |
| Peak swap size | 6.86 GB |
| Peak disk usage | 3.06 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:16:20 (42320): wrapper (7.9.26016): starting
16:16:20 (42320): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A33_0.pdb
QB_A05_A33_0.xml
QB_A05_A33.inpcrd
QB_A05_A33_input.yaml
QB_A05_A33.pdb
QB_A05_A33.prmtop
QB_A05_A33_sys.xml
run.bat
run.sh
16:16:21 (42320): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:16:22 (42320): 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
20:45:47 (42320): C:/Windows/system32/cmd.exe exited; CPU time 16158.859375
20:45:47 (42320): 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: 311850965 bytes.
Dumping objects ->
{3835570} normal block at 0x00000246875E11E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835559} normal block at 0x00000246875E1480, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835548} normal block at 0x00000246875E0990, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835537} normal block at 0x00000246875E0DF0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835526} normal block at 0x00000246875E0C30, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835495} normal block at 0x0000024687706810, 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) : {3835482} normal block at 0x0000024685A5BC00, 8 bytes long.
Data: < ë…F > 00 00 EB 85 46 02 00 00
{3833973} normal block at 0x0000024685A5C100, 8 bytes long.
Data: < Yy‡F > 00 59 79 87 46 02 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000024685A52010, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x0000024685A52E70, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{302} normal block at 0x0000024685A67A20, 16 bytes long.
Data: <¨~¦…F > A8 7E A6 85 46 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000024685A66F30, 16 bytes long.
Data: < ~¦…F > 80 7E A6 85 46 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000024685A61190, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{299} normal block at 0x0000024685A66E40, 16 bytes long.
Data: <X~¦…F > 58 7E A6 85 46 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000024685A66EE0, 16 bytes long.
Data: <0~¦…F > 30 7E A6 85 46 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000024685A677F0, 16 bytes long.
Data: < ~¦…F > 08 7E A6 85 46 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000024685A66DF0, 16 bytes long.
Data: <à}¦…F > E0 7D A6 85 46 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000024685A63330, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{294} normal block at 0x0000024685A671B0, 16 bytes long.
Data: <x ¥…F > 78 0A A5 85 46 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000024685A61430, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{292} normal block at 0x0000024685A67430, 16 bytes long.
Data: <P ¥…F > 50 0A A5 85 46 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000024685A67660, 16 bytes long.
Data: <( ¥…F > 28 0A A5 85 46 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000024685A67160, 16 bytes long.
Data: < ¥…F > 00 0A A5 85 46 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000024685A67B10, 16 bytes long.
Data: <Ø ¥…F > D8 09 A5 85 46 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000024685A67390, 16 bytes long.
Data: <° ¥…F > B0 09 A5 85 46 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000024685A66C60, 16 bytes long.
Data: < ¥…F > 88 09 A5 85 46 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000024685A61130, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{284} normal block at 0x0000024685A66E90, 16 bytes long.
Data: <` ¥…F > 60 09 A5 85 46 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000024685A50960, 320 bytes long.
Data: < n¦…F 0 ¦…F > 90 6E A6 85 46 02 00 00 30 11 A6 85 46 02 00 00
{282} normal block at 0x0000024685A66C10, 16 bytes long.
Data: <À}¦…F > C0 7D A6 85 46 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000024685A677A0, 16 bytes long.
Data: < }¦…F > 98 7D A6 85 46 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000024685A609B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{279} normal block at 0x0000024685A67110, 16 bytes long.
Data: <p}¦…F > 70 7D A6 85 46 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000024685A61010, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{277} normal block at 0x0000024685A674D0, 16 bytes long.
Data: <¸|¦…F > B8 7C A6 85 46 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000024685A66DA0, 16 bytes long.
Data: < |¦…F > 90 7C A6 85 46 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000024685A67750, 16 bytes long.
Data: <h|¦…F > 68 7C A6 85 46 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000024685A67980, 16 bytes long.
Data: <@|¦…F > 40 7C A6 85 46 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000024685A67520, 16 bytes long.
Data: < |¦…F > 18 7C A6 85 46 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000024685A67610, 16 bytes long.
Data: <ð{¦…F > F0 7B A6 85 46 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000024685A672F0, 16 bytes long.
Data: < 4¦…F > 10 34 A6 85 46 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000024685A63410, 40 bytes long.
Data: <ðr¦…F hp‡F > F0 72 A6 85 46 02 00 00 10 68 70 87 46 02 00 00
{268} normal block at 0x0000024685A67700, 16 bytes long.
Data: <Ð{¦…F > D0 7B A6 85 46 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000024685A673E0, 16 bytes long.
Data: <¨{¦…F > A8 7B A6 85 46 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000024685A61250, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{265} normal block at 0x0000024685A67930, 16 bytes long.
Data: < {¦…F > 80 7B A6 85 46 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000024685A67B80, 992 bytes long.
Data: <0y¦…F P ¦…F > 30 79 A6 85 46 02 00 00 50 12 A6 85 46 02 00 00
{100} normal block at 0x0000024685A60950, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{99} normal block at 0x0000024685A5B4D0, 16 bytes long.
Data: <`5¦…F > 60 35 A6 85 46 02 00 00 00 00 00 00 00 00 00 00
{98} normal block at 0x0000024685A63560, 40 bytes long.
Data: <д¥…F P ¦…F > D0 B4 A5 85 46 02 00 00 50 09 A6 85 46 02 00 00
{77} normal block at 0x0000024685A5B890, 16 bytes long.
Data: < ê ö > 80 EA 01 1B F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x0000024685A5BCF0, 16 bytes long.
Data: <@é ö > 40 E9 01 1B F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x0000024685A5BCA0, 16 bytes long.
Data: <øWþ ö > F8 57 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000024685A5B8E0, 16 bytes long.
Data: <ØWþ ö > D8 57 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000024685A5BAC0, 16 bytes long.
Data: <P þ ö > 50 04 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000024685A5B610, 16 bytes long.
Data: <0 þ ö > 30 04 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000024685A5B7F0, 16 bytes long.
Data: <à þ ö > E0 02 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000024685A5B9D0, 16 bytes long.
Data: < þ ö > 10 04 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000024685A5BA70, 16 bytes long.
Data: <p þ ö > 70 04 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000024685A5B7A0, 16 bytes long.
Data: < Àü ö > 18 C0 FC 1A F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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