Task 38598163
| Name | p38_A27_A14_r0_2-QUICO_ATM_GAFF2_NAGL_p38-0-6-RND4033_2 |
| Workunit | 31553350 |
| Created | 8 Apr 2026, 9:04:02 UTC |
| Sent | 8 Apr 2026, 9:42:38 UTC |
| Report deadline | 13 Apr 2026, 9:42:38 UTC |
| Received | 8 Apr 2026, 18:32:35 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 620287 |
| Run time | 4 hours 8 min 36 sec |
| CPU time | 4 hours 7 min 29 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 44,752.56 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 593.39 MB |
| Peak swap size | 6.99 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:44:22 (8764): wrapper (7.9.26016): starting
11:44:22 (8764): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A14_0.pdb
QB_A27_A14_0.xml
QB_A27_A14.inpcrd
QB_A27_A14_input.yaml
QB_A27_A14.pdb
QB_A27_A14.prmtop
QB_A27_A14_sys.xml
run.bat
run.sh
11:44:24 (8764): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:44:24 (8764): 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 'G:\BOINC\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 'G:\BOINC\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835426} normal block at 0x000002D58488EA10, 8 bytes long.
Data: < > 00 00 CD 84 D5 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833976} normal block at 0x000002D5848838E0, 1080 bytes long.
Data: < d L > C8 64 00 00 CD CD CD CD 4C 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {320} normal block at 0x000002D58488D740, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
16:23:44 (29832): wrapper (7.9.26016): starting
16:23:44 (29832): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file G:\BOINC\slots\1\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
20:32:19 (29832): C:/Windows/system32/cmd.exe exited; CPU time 14849.328125
20:32:19 (29832): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 317766556 bytes.
Dumping objects ->
{1851} normal block at 0x00000275C3B610A0, 48 bytes long.
Data: <PATH=G:\BOINC\sl> 50 41 54 48 3D 47 3A 5C 42 4F 49 4E 43 5C 73 6C
{1840} normal block at 0x00000275C3B5F530, 32 bytes long.
Data: <HOME=G:\BOINC\sl> 48 4F 4D 45 3D 47 3A 5C 42 4F 49 4E 43 5C 73 6C
{1829} normal block at 0x00000275C3B5F050, 32 bytes long.
Data: <TMP=G:\BOINC\slo> 54 4D 50 3D 47 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{1818} normal block at 0x00000275C3B5EFF0, 32 bytes long.
Data: <TEMP=G:\BOINC\sl> 54 45 4D 50 3D 47 3A 5C 42 4F 49 4E 43 5C 73 6C
{1807} normal block at 0x00000275C3B5F470, 32 bytes long.
Data: <TMPDIR=G:\BOINC\> 54 4D 50 44 49 52 3D 47 3A 5C 42 4F 49 4E 43 5C
{1776} normal block at 0x00000275C3B60FC0, 48 bytes long.
Data: <PATH=G:\BOINC\sl> 50 41 54 48 3D 47 3A 5C 42 4F 49 4E 43 5C 73 6C
..\api\boinc_api.cpp(309) : {1763} normal block at 0x00000275C3B66510, 8 bytes long.
Data: < Z u > 00 00 5A C5 75 02 00 00
{314} normal block at 0x00000275C3B662E0, 8 bytes long.
Data: <`r u > 60 72 B6 C3 75 02 00 00
{305} normal block at 0x00000275C3B56CE0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{304} normal block at 0x00000275C3B66CE0, 16 bytes long.
Data: <hq u > 68 71 B6 C3 75 02 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x00000275C3B66A10, 16 bytes long.
Data: <@q u > 40 71 B6 C3 75 02 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x00000275C3B5F410, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{301} normal block at 0x00000275C3B65F20, 16 bytes long.
Data: < q u > 18 71 B6 C3 75 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x00000275C3B66DD0, 16 bytes long.
Data: < p u > F0 70 B6 C3 75 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x00000275C3B66330, 16 bytes long.
Data: < p u > C8 70 B6 C3 75 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000275C3B66290, 16 bytes long.
Data: < p u > A0 70 B6 C3 75 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000275C3B60D20, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{296} normal block at 0x00000275C3B66880, 16 bytes long.
Data: < u > B8 07 B6 C3 75 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000275C3B5E990, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{294} normal block at 0x00000275C3B669C0, 16 bytes long.
Data: < u > 90 07 B6 C3 75 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000275C3B664C0, 16 bytes long.
Data: <h u > 68 07 B6 C3 75 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000275C3B66470, 16 bytes long.
Data: <@ u > 40 07 B6 C3 75 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000275C3B66970, 16 bytes long.
Data: < u > 18 07 B6 C3 75 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000275C3B66830, 16 bytes long.
Data: < u > F0 06 B6 C3 75 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000275C3B66420, 16 bytes long.
Data: < u > C8 06 B6 C3 75 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000275C3B5F770, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{286} normal block at 0x00000275C3B66B00, 16 bytes long.
Data: < u > A0 06 B6 C3 75 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000275C3B606A0, 320 bytes long.
Data: < k u p u > 00 6B B6 C3 75 02 00 00 70 F7 B5 C3 75 02 00 00
{284} normal block at 0x00000275C3B65ED0, 16 bytes long.
Data: < p u > 80 70 B6 C3 75 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000275C3B66C40, 16 bytes long.
Data: <Xp u > 58 70 B6 C3 75 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000275C3B5EE70, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{281} normal block at 0x00000275C3B66240, 16 bytes long.
Data: <0p u > 30 70 B6 C3 75 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000275C3B5EC30, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{279} normal block at 0x00000275C3B66790, 16 bytes long.
Data: <xo u > 78 6F B6 C3 75 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000275C3B66BA0, 16 bytes long.
Data: <Po u > 50 6F B6 C3 75 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000275C3B65E80, 16 bytes long.
Data: <(o u > 28 6F B6 C3 75 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000275C3B66C90, 16 bytes long.
Data: < o u > 00 6F B6 C3 75 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000275C3B661F0, 16 bytes long.
Data: < n u > D8 6E B6 C3 75 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000275C3B66150, 16 bytes long.
Data: < n u > B0 6E B6 C3 75 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000275C3B667E0, 16 bytes long.
Data: < u > B0 0C B6 C3 75 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000275C3B60CB0, 40 bytes long.
Data: < g u u > E0 67 B6 C3 75 02 00 00 C0 0F B6 C3 75 02 00 00
{270} normal block at 0x00000275C3B66920, 16 bytes long.
Data: < n u > 90 6E B6 C3 75 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000275C3B668D0, 16 bytes long.
Data: <hn u > 68 6E B6 C3 75 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000275C3B5EF30, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{267} normal block at 0x00000275C3B663D0, 16 bytes long.
Data: <@n u > 40 6E B6 C3 75 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000275C3B66E40, 992 bytes long.
Data: < c u 0 u > D0 63 B6 C3 75 02 00 00 30 EF B5 C3 75 02 00 00
{102} normal block at 0x00000275C3B5EBD0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{101} normal block at 0x00000275C3B59F00, 16 bytes long.
Data: <@ u > 40 0C B6 C3 75 02 00 00 00 00 00 00 00 00 00 00
{100} normal block at 0x00000275C3B60C40, 40 bytes long.
Data: < u u > 00 9F B5 C3 75 02 00 00 D0 EB B5 C3 75 02 00 00
{79} normal block at 0x00000275C3B5A8B0, 16 bytes long.
Data: < y > 80 EA 8D 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x00000275C3B5A770, 16 bytes long.
Data: <@ y > 40 E9 8D 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x00000275C3B5AB30, 16 bytes long.
Data: < W y > F8 57 8A 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x00000275C3B5A9F0, 16 bytes long.
Data: < W y > D8 57 8A 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x00000275C3B5A7C0, 16 bytes long.
Data: <P y > 50 04 8A 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x00000275C3B5AE50, 16 bytes long.
Data: <0 y > 30 04 8A 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x00000275C3B59FA0, 16 bytes long.
Data: < y > E0 02 8A 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000275C3B5AD10, 16 bytes long.
Data: < y > 10 04 8A 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000275C3B5A090, 16 bytes long.
Data: <p y > 70 04 8A 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000275C3B5A720, 16 bytes long.
Data: < y > 18 C0 88 79 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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