Task 38629667
| Name | JNK1_RE_A21_A05_r0_4-QUICO_ATM_GAFF2_NAGL_JNK1_RE-1-6-RND3279_1 |
| Workunit | 31579092 |
| Created | 25 Apr 2026, 6:20:46 UTC |
| Sent | 25 Apr 2026, 6:20:54 UTC |
| Report deadline | 30 Apr 2026, 6:20:54 UTC |
| Received | 26 Apr 2026, 0:27:33 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 636627 |
| Run time | 3 hours 14 min 30 sec |
| CPU time | 2 hours 57 min 52 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 53,462.40 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 694.43 MB |
| Peak swap size | 6.98 GB |
| Peak disk usage | 3.77 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:25:20 (11860): wrapper (7.9.26016): starting
03:25:20 (11860): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A05_0.pdb
QB_A21_A05_0.xml
QB_A21_A05.inpcrd
QB_A21_A05_input.yaml
QB_A21_A05.pdb
QB_A21_A05.prmtop
QB_A21_A05_sys.xml
run.bat
run.sh
03:25:21 (11860): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:25:21 (11860): 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.
18:45:28 (24136): wrapper (7.9.26016): starting
18:45:28 (24136): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
20:24:14 (24136): C:/Windows/system32/cmd.exe exited; CPU time 5334.812500
20:24:14 (24136): 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: 88088148 bytes.
Dumping objects ->
{1928} normal block at 0x00000229808C4B40, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1917} normal block at 0x00000229808C4D00, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1906} normal block at 0x00000229808C4A60, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1895} normal block at 0x00000229808C4980, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1884} normal block at 0x00000229808C49F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1853} normal block at 0x00000229808AF040, 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) : {1840} normal block at 0x00000229808C6010, 8 bytes long.
Data: < ) > 00 00 1B 82 29 02 00 00
{301} normal block at 0x00000229808C5C50, 8 bytes long.
Data: < i ) > 00 69 8C 80 29 02 00 00
{292} normal block at 0x00000229808B22D0, 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 0x00000229808C5890, 16 bytes long.
Data: < h ) > 08 68 8C 80 29 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000229808C5E80, 16 bytes long.
Data: < g ) > E0 67 8C 80 29 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000229808C12F0, 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 0x00000229808C59D0, 16 bytes long.
Data: < g ) > B8 67 8C 80 29 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000229808C57F0, 16 bytes long.
Data: < g ) > 90 67 8C 80 29 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000229808C63D0, 16 bytes long.
Data: <hg ) > 68 67 8C 80 29 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000229808C62E0, 16 bytes long.
Data: <@g ) > 40 67 8C 80 29 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000229808C4EC0, 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 0x00000229808C57A0, 16 bytes long.
Data: <8 ) > 38 F4 8A 80 29 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000229808C1170, 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 0x00000229808C5610, 16 bytes long.
Data: < ) > 10 F4 8A 80 29 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000229808C5520, 16 bytes long.
Data: < ) > E8 F3 8A 80 29 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000229808C6290, 16 bytes long.
Data: < ) > C0 F3 8A 80 29 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000229808C5E30, 16 bytes long.
Data: < ) > 98 F3 8A 80 29 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000229808C5DE0, 16 bytes long.
Data: <p ) > 70 F3 8A 80 29 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000229808C5C00, 16 bytes long.
Data: <H ) > 48 F3 8A 80 29 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000229808C10B0, 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 0x00000229808C5750, 16 bytes long.
Data: < ) > 20 F3 8A 80 29 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000229808AF320, 320 bytes long.
Data: <PW ) ) > 50 57 8C 80 29 02 00 00 B0 10 8C 80 29 02 00 00
{271} normal block at 0x00000229808C5700, 16 bytes long.
Data: < g ) > 20 67 8C 80 29 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000229808C5BB0, 16 bytes long.
Data: < f ) > F8 66 8C 80 29 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000229808C17D0, 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 0x00000229808C61F0, 16 bytes long.
Data: < f ) > D0 66 8C 80 29 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000229808C0B70, 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 0x00000229808C5A20, 16 bytes long.
Data: < f ) > 18 66 8C 80 29 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000229808C5CA0, 16 bytes long.
Data: < e ) > F0 65 8C 80 29 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000229808C61A0, 16 bytes long.
Data: < e ) > C8 65 8C 80 29 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000229808C5B60, 16 bytes long.
Data: < e ) > A0 65 8C 80 29 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000229808C55C0, 16 bytes long.
Data: <xe ) > 78 65 8C 80 29 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000229808C5980, 16 bytes long.
Data: <Pe ) > 50 65 8C 80 29 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000229808C56B0, 16 bytes long.
Data: < O ) > A0 4F 8C 80 29 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000229808C4FA0, 40 bytes long.
Data: < V ) @ ) > B0 56 8C 80 29 02 00 00 40 F0 8A 80 29 02 00 00
{257} normal block at 0x00000229808C6150, 16 bytes long.
Data: <0e ) > 30 65 8C 80 29 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000229808C6380, 16 bytes long.
Data: < e ) > 08 65 8C 80 29 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000229808C1050, 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 0x00000229808C6470, 16 bytes long.
Data: < d ) > E0 64 8C 80 29 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x00000229808C64E0, 992 bytes long.
Data: <pd ) P ) > 70 64 8C 80 29 02 00 00 50 10 8C 80 29 02 00 00
{89} normal block at 0x00000229808C15F0, 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 0x00000229808BDDB0, 16 bytes long.
Data: <PN ) > 50 4E 8C 80 29 02 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x00000229808C4E50, 40 bytes long.
Data: < ) ) > B0 DD 8B 80 29 02 00 00 F0 15 8C 80 29 02 00 00
{66} normal block at 0x00000229808BD180, 16 bytes long.
Data: < 6N > 80 EA 36 4E F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000229808BD590, 16 bytes long.
Data: <@ 6N > 40 E9 36 4E F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000229808BDD10, 16 bytes long.
Data: < W3N > F8 57 33 4E F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000229808BD9A0, 16 bytes long.
Data: < W3N > D8 57 33 4E F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000229808BDC70, 16 bytes long.
Data: <P 3N > 50 04 33 4E F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000229808BD360, 16 bytes long.
Data: <0 3N > 30 04 33 4E F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000229808BDAE0, 16 bytes long.
Data: < 3N > E0 02 33 4E F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000229808BD540, 16 bytes long.
Data: < 3N > 10 04 33 4E F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000229808BD4F0, 16 bytes long.
Data: <p 3N > 70 04 33 4E F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000229808BD7C0, 16 bytes long.
Data: < 1N > 18 C0 31 4E F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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