Task 38615219
| Name | p38_2_A11_A33_r0_2-QUICO_ATM_GAFF2_NAGL_p38_2-0-6-RND0780_0 |
| Workunit | 31567521 |
| Created | 17 Apr 2026, 16:47:37 UTC |
| Sent | 17 Apr 2026, 16:51:58 UTC |
| Report deadline | 22 Apr 2026, 16:51:58 UTC |
| Received | 18 Apr 2026, 4:51:01 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 464557 |
| Run time | 4 hours 28 min 50 sec |
| CPU time | 4 hours 28 min 50 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 10,075.27 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 609.05 MB |
| Peak swap size | 3.69 GB |
| Peak disk usage | 3.01 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
02:24:36 (4692): wrapper (7.9.26016): starting
02:24:36 (4692): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A33_0.pdb
QB_A11_A33_0.xml
QB_A11_A33.inpcrd
QB_A11_A33_input.yaml
QB_A11_A33.pdb
QB_A11_A33.prmtop
QB_A11_A33_sys.xml
run.bat
run.sh
02:24:37 (4692): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:24:37 (4692): 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:\BOINC\ProgramData\slots\1\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:\BOINC\ProgramData\slots\1\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
06:49:47 (4692): C:/Windows/system32/cmd.exe exited; CPU time 16130.812500
06:49:47 (4692): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 187815767 bytes.
Dumping objects ->
{3835241} normal block at 0x000001E2C1A21580, 48 bytes long.
Data: <PATH=C:\BOINC\Pr> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72
{3835230} normal block at 0x000001E2C1A216D0, 48 bytes long.
Data: <HOME=C:\BOINC\Pr> 48 4F 4D 45 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72
{3835219} normal block at 0x000001E2C1A217B0, 48 bytes long.
Data: <TMP=C:\BOINC\Pro> 54 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 6F
{3835208} normal block at 0x000001E2C1A213C0, 48 bytes long.
Data: <TEMP=C:\BOINC\Pr> 54 45 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72
{3835197} normal block at 0x000001E2C1A21890, 48 bytes long.
Data: <TMPDIR=C:\BOINC\> 54 4D 50 44 49 52 3D 43 3A 5C 42 4F 49 4E 43 5C
{3835166} normal block at 0x000001E2C1ACC790, 64 bytes long.
Data: <PATH=C:\BOINC\Pr> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72
{3835155} normal block at 0x000001E2C1A40730, 160 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) : {3835152} normal block at 0x000001E2BFFF70A0, 8 bytes long.
Data: < û¿â > 00 00 FB BF E2 01 00 00
{3834548} normal block at 0x000001E2C1A40490, 160 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833951} normal block at 0x000001E2BFFF7460, 8 bytes long.
Data: <Ày²Áâ > C0 79 B2 C1 E2 01 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001E2C0002280, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001E2C00031C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x000001E2C0003EF0, 16 bytes long.
Data: <XG Àâ > 58 47 00 C0 E2 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E2C0003B30, 16 bytes long.
Data: <0G Àâ > 30 47 00 C0 E2 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E2BFFFC880, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x000001E2C0003AE0, 16 bytes long.
Data: < G Àâ > 08 47 00 C0 E2 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E2C00035E0, 16 bytes long.
Data: <àF Àâ > E0 46 00 C0 E2 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E2C0003B80, 16 bytes long.
Data: <¸F Àâ > B8 46 00 C0 E2 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001E2C0003360, 16 bytes long.
Data: < F Àâ > 90 46 00 C0 E2 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E2BFFFE090, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x000001E2C0003590, 16 bytes long.
Data: <X1 Àâ > 58 31 00 C0 E2 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E2BFFFBD40, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x000001E2C0003D60, 16 bytes long.
Data: <01 Àâ > 30 31 00 C0 E2 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E2C0003FE0, 16 bytes long.
Data: < 1 Àâ > 08 31 00 C0 E2 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E2C0003A40, 16 bytes long.
Data: <à0 Àâ > E0 30 00 C0 E2 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E2C0003540, 16 bytes long.
Data: <¸0 Àâ > B8 30 00 C0 E2 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E2C0004170, 16 bytes long.
Data: < 0 Àâ > 90 30 00 C0 E2 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E2C0003900, 16 bytes long.
Data: <h0 Àâ > 68 30 00 C0 E2 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E2BFFFC7C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x000001E2C0004120, 16 bytes long.
Data: <@0 Àâ > 40 30 00 C0 E2 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E2C0003040, 320 bytes long.
Data: < A Àâ ÀÇÿ¿â > 20 41 00 C0 E2 01 00 00 C0 C7 FF BF E2 01 00 00
{271} normal block at 0x000001E2C00034F0, 16 bytes long.
Data: <pF Àâ > 70 46 00 C0 E2 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001E2C0003450, 16 bytes long.
Data: <HF Àâ > 48 46 00 C0 E2 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E2BFFFCB20, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x000001E2C0003860, 16 bytes long.
Data: < F Àâ > 20 46 00 C0 E2 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E2BFFFC9A0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x000001E2C0003A90, 16 bytes long.
Data: <hE Àâ > 68 45 00 C0 E2 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E2C00039F0, 16 bytes long.
Data: <@E Àâ > 40 45 00 C0 E2 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E2C0003E00, 16 bytes long.
Data: < E Àâ > 18 45 00 C0 E2 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E2C0003950, 16 bytes long.
Data: <ðD Àâ > F0 44 00 C0 E2 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E2C00040D0, 16 bytes long.
Data: <ÈD Àâ > C8 44 00 C0 E2 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E2C00037C0, 16 bytes long.
Data: < D Àâ > A0 44 00 C0 E2 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E2C0004030, 16 bytes long.
Data: <ðÝÿ¿â > F0 DD FF BF E2 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001E2BFFFDDF0, 40 bytes long.
Data: <0@ Àâ ǬÁâ > 30 40 00 C0 E2 01 00 00 90 C7 AC C1 E2 01 00 00
{257} normal block at 0x000001E2C0003630, 16 bytes long.
Data: < D Àâ > 80 44 00 C0 E2 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001E2C0003310, 16 bytes long.
Data: <XD Àâ > 58 44 00 C0 E2 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001E2BFFFBF20, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x000001E2C0003720, 16 bytes long.
Data: <0D Àâ > 30 44 00 C0 E2 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001E2C0004430, 992 bytes long.
Data: < 7 Àâ ¿ÿ¿â > 20 37 00 C0 E2 01 00 00 20 BF FF BF E2 01 00 00
{89} normal block at 0x000001E2BFFFCA00, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x000001E2BFFF7500, 16 bytes long.
Data: < ãÿ¿â > A0 E3 FF BF E2 01 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000001E2BFFFE3A0, 40 bytes long.
Data: < uÿ¿â Êÿ¿â > 00 75 FF BF E2 01 00 00 00 CA FF BF E2 01 00 00
{66} normal block at 0x000001E2BFFF7820, 16 bytes long.
Data: < ê´ž÷ > 80 EA B4 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E2BFFF76E0, 16 bytes long.
Data: <@é´ž÷ > 40 E9 B4 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E2BFFF7230, 16 bytes long.
Data: <øW±ž÷ > F8 57 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E2BFFF7050, 16 bytes long.
Data: <ØW±ž÷ > D8 57 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E2BFFF7000, 16 bytes long.
Data: <P ±ž÷ > 50 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001E2BFFF7B40, 16 bytes long.
Data: <0 ±ž÷ > 30 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001E2BFFF7910, 16 bytes long.
Data: <à ±ž÷ > E0 02 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001E2BFFF7DC0, 16 bytes long.
Data: < ±ž÷ > 10 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001E2BFFF7140, 16 bytes long.
Data: <p ±ž÷ > 70 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001E2BFFF70F0, 16 bytes long.
Data: < À¯ž÷ > 18 C0 AF 9E F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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