Task 38615651
| Name | p38_2_A30_A33_r0_1-QUICO_ATM_GAFF2_NAGL_p38_2-0-6-RND7903_0 |
| Workunit | 31567948 |
| Created | 17 Apr 2026, 16:53:45 UTC |
| Sent | 17 Apr 2026, 17:27:49 UTC |
| Report deadline | 22 Apr 2026, 17:27:49 UTC |
| Received | 17 Apr 2026, 21:51:25 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 648432 |
| Run time | 4 hours 22 min 33 sec |
| CPU time | 4 hours 21 min 43 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 | 666.26 MB |
| Peak swap size | 6.84 GB |
| Peak disk usage | 3.01 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:28:49 (37388): wrapper (7.9.26016): starting
12:28:49 (37388): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A33_0.pdb
QB_A30_A33_0.xml
QB_A30_A33.inpcrd
QB_A30_A33_input.yaml
QB_A30_A33.pdb
QB_A30_A33.prmtop
QB_A30_A33_sys.xml
run.bat
run.sh
12:28:50 (37388): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:28:50 (37388): 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
16:50:35 (37388): C:/Windows/system32/cmd.exe exited; CPU time 15703.328125
16:50:35 (37388): 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: 302374059 bytes.
Dumping objects ->
{3835570} normal block at 0x0000018BCADB0A00, 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 0x0000018BCADB0D10, 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 0x0000018BCADB14F0, 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 0x0000018BCADB0920, 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 0x0000018BCADB0840, 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 0x0000018BCAF57350, 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 0x0000018BC922BF80, 8 bytes long.
Data: < pɋ > 00 00 70 C9 8B 01 00 00
{3833973} normal block at 0x0000018BC922C430, 8 bytes long.
Data: <pz#É‹ > 70 7A 23 C9 8B 01 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000018BC9222A80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x0000018BC9222E80, 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 0x0000018BC92383F0, 16 bytes long.
Data: <È/#É‹ > C8 2F 23 C9 8B 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000018BC92381C0, 16 bytes long.
Data: < /#É‹ > A0 2F 23 C9 8B 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000018BC9231D30, 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 0x0000018BC92380D0, 16 bytes long.
Data: <x/#É‹ > 78 2F 23 C9 8B 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000018BC9238A30, 16 bytes long.
Data: <P/#É‹ > 50 2F 23 C9 8B 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000018BC92389E0, 16 bytes long.
Data: <(/#É‹ > 28 2F 23 C9 8B 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000018BC9238300, 16 bytes long.
Data: < /#É‹ > 00 2F 23 C9 8B 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000018BC92321B0, 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 0x0000018BC9238260, 16 bytes long.
Data: <èÀ!É‹ > E8 C0 21 C9 8B 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000018BC92317F0, 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 0x0000018BC9238940, 16 bytes long.
Data: <ÀÀ!É‹ > C0 C0 21 C9 8B 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000018BC9238620, 16 bytes long.
Data: < À!É‹ > 98 C0 21 C9 8B 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000018BC9238D50, 16 bytes long.
Data: <pÀ!É‹ > 70 C0 21 C9 8B 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000018BC9238080, 16 bytes long.
Data: <HÀ!É‹ > 48 C0 21 C9 8B 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000018BC9238CB0, 16 bytes long.
Data: < À!É‹ > 20 C0 21 C9 8B 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000018BC9238AD0, 16 bytes long.
Data: <ø¿!É‹ > F8 BF 21 C9 8B 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000018BC9232030, 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 0x0000018BC9238710, 16 bytes long.
Data: <п!ɋ > D0 BF 21 C9 8B 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000018BC921BFD0, 320 bytes long.
Data: < ‡#É‹ 0 #É‹ > 10 87 23 C9 8B 01 00 00 30 20 23 C9 8B 01 00 00
{282} normal block at 0x0000018BC9238B20, 16 bytes long.
Data: <à.#É‹ > E0 2E 23 C9 8B 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000018BC92388F0, 16 bytes long.
Data: <¸.#É‹ > B8 2E 23 C9 8B 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000018BC9231370, 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 0x0000018BC9238530, 16 bytes long.
Data: < .#É‹ > 90 2E 23 C9 8B 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000018BC9231670, 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 0x0000018BC9238A80, 16 bytes long.
Data: <Ø-#É‹ > D8 2D 23 C9 8B 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000018BC9238490, 16 bytes long.
Data: <°-#É‹ > B0 2D 23 C9 8B 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000018BC9238DF0, 16 bytes long.
Data: < -#É‹ > 88 2D 23 C9 8B 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000018BC9238030, 16 bytes long.
Data: <`-#É‹ > 60 2D 23 C9 8B 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000018BC92386C0, 16 bytes long.
Data: <8-#É‹ > 38 2D 23 C9 8B 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000018BC9238990, 16 bytes long.
Data: < -#É‹ > 10 2D 23 C9 8B 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000018BC92388A0, 16 bytes long.
Data: <@!#É‹ > 40 21 23 C9 8B 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000018BC9232140, 40 bytes long.
Data: <  #É‹ PsõÊ‹ > A0 88 23 C9 8B 01 00 00 50 73 F5 CA 8B 01 00 00
{268} normal block at 0x0000018BC9238120, 16 bytes long.
Data: <ð,#É‹ > F0 2C 23 C9 8B 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000018BC9238760, 16 bytes long.
Data: <È,#É‹ > C8 2C 23 C9 8B 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000018BC9231190, 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 0x0000018BC9238E90, 16 bytes long.
Data: < ,#É‹ > A0 2C 23 C9 8B 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000018BC9232CA0, 992 bytes long.
Data: < Ž#É‹ #É‹ > 90 8E 23 C9 8B 01 00 00 90 11 23 C9 8B 01 00 00
{100} normal block at 0x0000018BC9231310, 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 0x0000018BC922C980, 16 bytes long.
Data: <@(#É‹ > 40 28 23 C9 8B 01 00 00 00 00 00 00 00 00 00 00
{98} normal block at 0x0000018BC9232840, 40 bytes long.
Data: < É"É‹ #É‹ > 80 C9 22 C9 8B 01 00 00 10 13 23 C9 8B 01 00 00
{77} normal block at 0x0000018BC922BE40, 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 0x0000018BC922CA70, 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 0x0000018BC922C840, 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 0x0000018BC922CD40, 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 0x0000018BC922C480, 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 0x0000018BC922C8E0, 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 0x0000018BC922C570, 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 0x0000018BC922C160, 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 0x0000018BC922C3E0, 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 0x0000018BC922C390, 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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