Task 38631429
| Name | MCL1_RE_A06_A16_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1_RE-4-6-RND9138_0 |
| Workunit | 31580518 |
| Created | 25 Apr 2026, 22:49:05 UTC |
| Sent | 25 Apr 2026, 22:49:11 UTC |
| Report deadline | 30 Apr 2026, 22:49:11 UTC |
| Received | 26 Apr 2026, 2:13:48 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 625863 |
| Run time | 3 hours 22 min 44 sec |
| CPU time | 3 hours 22 min 44 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,037.38 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 515.20 MB |
| Peak swap size | 12.71 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
01:52:28 (47896): wrapper (7.9.26016): starting
01:52:28 (47896): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A16_0.pdb
QB_A06_A16_0.xml
QB_A06_A16.inpcrd
QB_A06_A16_input.yaml
QB_A06_A16.pdb
QB_A06_A16.prmtop
QB_A06_A16_sys.xml
run.bat
run.sh
01:52:29 (47896): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:52:29 (47896): 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
05:13:29 (47896): C:/Windows/system32/cmd.exe exited; CPU time 12164.937500
05:13:29 (47896): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 219096045 bytes.
Dumping objects ->
{3835650} normal block at 0x000001FEF299E090, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835639} normal block at 0x000001FEF299EAA0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835628} normal block at 0x000001FEF299E330, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835617} normal block at 0x000001FEF299DFB0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835606} normal block at 0x000001FEF0C26B10, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835575} normal block at 0x000001FEF29EB0B0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835564} normal block at 0x000001FEF0C7F3D0, 140 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) : {3835561} normal block at 0x000001FEF0C1B000, 8 bytes long.
Data: < ¼ðþ > 00 00 BC F0 FE 01 00 00
{3834738} normal block at 0x000001FEF0C7F230, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833973} normal block at 0x000001FEF0C1A790, 8 bytes long.
Data: < P§òþ > 10 50 A7 F2 FE 01 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001FEF0C119B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x000001FEF0C12150, 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 0x000001FEF0C27BF0, 16 bytes long.
Data: <È Âðþ > C8 80 C2 F0 FE 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001FEF0C27BA0, 16 bytes long.
Data: <  Âðþ > A0 80 C2 F0 FE 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001FEF0C21280, 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 0x000001FEF0C27B00, 16 bytes long.
Data: <x Âðþ > 78 80 C2 F0 FE 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001FEF0C27060, 16 bytes long.
Data: <P Âðþ > 50 80 C2 F0 FE 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001FEF0C276F0, 16 bytes long.
Data: <( Âðþ > 28 80 C2 F0 FE 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001FEF0C27650, 16 bytes long.
Data: < Âðþ > 00 80 C2 F0 FE 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001FEF0C26BF0, 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 0x000001FEF0C27470, 16 bytes long.
Data: < Áðþ > 18 04 C1 F0 FE 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001FEF0C20CE0, 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 0x000001FEF0C27420, 16 bytes long.
Data: <ð Áðþ > F0 03 C1 F0 FE 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001FEF0C273D0, 16 bytes long.
Data: <È Áðþ > C8 03 C1 F0 FE 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001FEF0C27AB0, 16 bytes long.
Data: <  Áðþ > A0 03 C1 F0 FE 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001FEF0C276A0, 16 bytes long.
Data: <x Áðþ > 78 03 C1 F0 FE 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001FEF0C27240, 16 bytes long.
Data: <P Áðþ > 50 03 C1 F0 FE 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001FEF0C27330, 16 bytes long.
Data: <( Áðþ > 28 03 C1 F0 FE 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001FEF0C20C80, 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 0x000001FEF0C271A0, 16 bytes long.
Data: < Áðþ > 00 03 C1 F0 FE 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001FEF0C10300, 320 bytes long.
Data: < qÂðþ Âðþ > A0 71 C2 F0 FE 01 00 00 80 0C C2 F0 FE 01 00 00
{282} normal block at 0x000001FEF0C27290, 16 bytes long.
Data: <à Âðþ > E0 7F C2 F0 FE 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001FEF0C27A60, 16 bytes long.
Data: <¸ Âðþ > B8 7F C2 F0 FE 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001FEF0C20C20, 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 0x000001FEF0C26E30, 16 bytes long.
Data: < Âðþ > 90 7F C2 F0 FE 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001FEF0C21580, 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 0x000001FEF0C26F70, 16 bytes long.
Data: <Ø~Âðþ > D8 7E C2 F0 FE 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001FEF0C27A10, 16 bytes long.
Data: <°~Âðþ > B0 7E C2 F0 FE 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001FEF0C27100, 16 bytes long.
Data: < ~Âðþ > 88 7E C2 F0 FE 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001FEF0C27600, 16 bytes long.
Data: <`~Âðþ > 60 7E C2 F0 FE 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001FEF0C279C0, 16 bytes long.
Data: <8~Âðþ > 38 7E C2 F0 FE 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001FEF0C26F20, 16 bytes long.
Data: < ~Âðþ > 10 7E C2 F0 FE 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001FEF0C27970, 16 bytes long.
Data: < gÂðþ > 20 67 C2 F0 FE 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001FEF0C26720, 40 bytes long.
Data: <pyÂðþ °°žòþ > 70 79 C2 F0 FE 01 00 00 B0 B0 9E F2 FE 01 00 00
{268} normal block at 0x000001FEF0C275B0, 16 bytes long.
Data: <ð}Âðþ > F0 7D C2 F0 FE 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001FEF0C27920, 16 bytes long.
Data: <È}Âðþ > C8 7D C2 F0 FE 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001FEF0C21520, 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 0x000001FEF0C27CE0, 16 bytes long.
Data: < }Âðþ > A0 7D C2 F0 FE 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001FEF0C27DA0, 992 bytes long.
Data: <à|Âðþ Âðþ > E0 7C C2 F0 FE 01 00 00 20 15 C2 F0 FE 01 00 00
{100} normal block at 0x000001FEF0C21460, 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 0x000001FEF0C1A740, 16 bytes long.
Data: < kÂðþ > 80 6B C2 F0 FE 01 00 00 00 00 00 00 00 00 00 00
{98} normal block at 0x000001FEF0C26B80, 40 bytes long.
Data: <@§Áðþ ` Âðþ > 40 A7 C1 F0 FE 01 00 00 60 14 C2 F0 FE 01 00 00
{77} normal block at 0x000001FEF0C1AA60, 16 bytes long.
Data: < ê‹ë÷ > 80 EA 8B EB F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001FEF0C1A4C0, 16 bytes long.
Data: <@é‹ë÷ > 40 E9 8B EB F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001FEF0C1B410, 16 bytes long.
Data: <øW ë÷ > F8 57 88 EB F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001FEF0C1AE20, 16 bytes long.
Data: <ØW ë÷ > D8 57 88 EB F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001FEF0C1AFB0, 16 bytes long.
Data: <P ë÷ > 50 04 88 EB F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001FEF0C1A920, 16 bytes long.
Data: <0 ë÷ > 30 04 88 EB F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001FEF0C1AF60, 16 bytes long.
Data: <à ë÷ > E0 02 88 EB F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001FEF0C1A880, 16 bytes long.
Data: < ë÷ > 10 04 88 EB F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001FEF0C1AC40, 16 bytes long.
Data: <p ë÷ > 70 04 88 EB F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001FEF0C1A7E0, 16 bytes long.
Data: < À†ë÷ > 18 C0 86 EB F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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