Task 38580285
| Name | JNK1_A10_A05_r3_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND3673_0 |
| Workunit | 31545144 |
| Created | 11 Dec 2025, 14:24:58 UTC |
| Sent | 11 Dec 2025, 14:25:01 UTC |
| Report deadline | 16 Dec 2025, 14:25:01 UTC |
| Received | 14 Dec 2025, 11:42:22 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 596137 |
| Run time | 2 days 11 hours 41 min 20 sec |
| CPU time | 2 days 11 hours 23 min |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 15,672.90 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 681.90 MB |
| Peak swap size | 3.83 GB |
| Peak disk usage | 3.50 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
00:54:05 (184292): wrapper (7.9.26016): starting
00:54:05 (184292): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A05_0.pdb
QB_A10_A05_0.xml
QB_A10_A05_equil.pdb
QB_A10_A05.inpcrd
QB_A10_A05_input.yaml
QB_A10_A05_mdlambda.pdb
QB_A10_A05_min.pdb
QB_A10_A05_npt.pdb
QB_A10_A05.pdb
QB_A10_A05.prmtop
QB_A10_A05_sys.xml
QB_A10_A05_therm.pdb
run.bat
run.sh
00:54:08 (184292): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:54:08 (184292): 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\4\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\4\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.
01:07:55 (10132): wrapper (7.9.26016): starting
01:07:55 (10132): 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\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
12:36:05 (10132): C:/Windows/system32/cmd.exe exited; CPU time 41045.531250
12:36:05 (10132): 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: 482356336 bytes.
Dumping objects ->
{1535} normal block at 0x000001AB7318B4F0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1524} normal block at 0x000001AB7318B3A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1513} normal block at 0x000001AB7318B2C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1502} normal block at 0x000001AB7318B1E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1491} normal block at 0x000001AB7318B560, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1460} normal block at 0x000001AB73176210, 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) : {1447} normal block at 0x000001AB73192600, 8 bytes long.
Data: < t > 00 00 B7 74 AB 01 00 00
{302} normal block at 0x000001AB73192D30, 8 bytes long.
Data: <P7 s > 50 37 19 73 AB 01 00 00
{293} normal block at 0x000001AB7317A960, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x000001AB731926A0, 16 bytes long.
Data: <X6 s > 58 36 19 73 AB 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001AB73192C90, 16 bytes long.
Data: <06 s > 30 36 19 73 AB 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001AB7318D130, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x000001AB731925B0, 16 bytes long.
Data: < 6 s > 08 36 19 73 AB 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001AB731924C0, 16 bytes long.
Data: < 5 s > E0 35 19 73 AB 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001AB73192470, 16 bytes long.
Data: < 5 s > B8 35 19 73 AB 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001AB731921A0, 16 bytes long.
Data: < 5 s > 90 35 19 73 AB 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001AB7318B170, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x000001AB731928D0, 16 bytes long.
Data: <X s > 58 C4 18 73 AB 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001AB7318CD10, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x000001AB731923D0, 16 bytes long.
Data: <0 s > 30 C4 18 73 AB 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001AB73192100, 16 bytes long.
Data: < s > 08 C4 18 73 AB 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001AB73192BF0, 16 bytes long.
Data: < s > E0 C3 18 73 AB 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001AB731920B0, 16 bytes long.
Data: < s > B8 C3 18 73 AB 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001AB73192CE0, 16 bytes long.
Data: < s > 90 C3 18 73 AB 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001AB73192240, 16 bytes long.
Data: <h s > 68 C3 18 73 AB 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001AB7318C830, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x000001AB73192EC0, 16 bytes long.
Data: <@ s > 40 C3 18 73 AB 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001AB7318C340, 320 bytes long.
Data: < . s 0 s > C0 2E 19 73 AB 01 00 00 30 C8 18 73 AB 01 00 00
{272} normal block at 0x000001AB73192150, 16 bytes long.
Data: <p5 s > 70 35 19 73 AB 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001AB73192380, 16 bytes long.
Data: <H5 s > 48 35 19 73 AB 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001AB7318CFB0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x000001AB73192060, 16 bytes long.
Data: < 5 s > 20 35 19 73 AB 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001AB7318CDD0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x000001AB73192C40, 16 bytes long.
Data: <h4 s > 68 34 19 73 AB 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001AB73192290, 16 bytes long.
Data: <@4 s > 40 34 19 73 AB 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001AB73192BA0, 16 bytes long.
Data: < 4 s > 18 34 19 73 AB 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001AB73192560, 16 bytes long.
Data: < 3 s > F0 33 19 73 AB 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001AB73192830, 16 bytes long.
Data: < 3 s > C8 33 19 73 AB 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001AB73191F70, 16 bytes long.
Data: < 3 s > A0 33 19 73 AB 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001AB73192510, 16 bytes long.
Data: < s > 00 B1 18 73 AB 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001AB7318B100, 40 bytes long.
Data: < % s b s > 10 25 19 73 AB 01 00 00 10 62 17 73 AB 01 00 00
{258} normal block at 0x000001AB731922E0, 16 bytes long.
Data: < 3 s > 80 33 19 73 AB 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001AB731927E0, 16 bytes long.
Data: <X3 s > 58 33 19 73 AB 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001AB7318CAD0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x000001AB731926F0, 16 bytes long.
Data: <03 s > 30 33 19 73 AB 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001AB73193330, 992 bytes long.
Data: < & s s > F0 26 19 73 AB 01 00 00 D0 CA 18 73 AB 01 00 00
{90} normal block at 0x000001AB7318C6B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x000001AB73186F80, 16 bytes long.
Data: < s > B0 B6 18 73 AB 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000001AB7318B6B0, 40 bytes long.
Data: < o s s > 80 6F 18 73 AB 01 00 00 B0 C6 18 73 AB 01 00 00
{67} normal block at 0x000001AB73187020, 16 bytes long.
Data: < t > 80 EA 0F 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001AB73186530, 16 bytes long.
Data: <@ t > 40 E9 0F 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001AB73186DF0, 16 bytes long.
Data: < W t > F8 57 0C 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001AB73186760, 16 bytes long.
Data: < W t > D8 57 0C 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001AB73186C60, 16 bytes long.
Data: <P t > 50 04 0C 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001AB73186350, 16 bytes long.
Data: <0 t > 30 04 0C 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001AB73186300, 16 bytes long.
Data: < t > E0 02 0C 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001AB73186670, 16 bytes long.
Data: < t > 10 04 0C 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001AB73186DA0, 16 bytes long.
Data: <p t > 70 04 0C 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001AB73186B70, 16 bytes long.
Data: < t > 18 C0 0A 74 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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