| Name | p38_2_A27_A22_r0_3-QUICO_ATM_GAFF2_NAGL_p38_2-1-6-RND8902_0 |
| Workunit | 31569573 |
| Created | 18 Apr 2026, 9:11:23 UTC |
| Sent | 18 Apr 2026, 9:11:26 UTC |
| Report deadline | 23 Apr 2026, 9:11:26 UTC |
| Received | 20 Apr 2026, 11:13:02 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 642350 |
| Run time | 5 hours 36 min 37 sec |
| CPU time | 5 hours 27 min |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 16,414.98 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 700.57 MB |
| Peak swap size | 9.88 GB |
| Peak disk usage | 3.10 GB |
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:57:15 (661316): wrapper (7.9.26016): starting
09:57:15 (661316): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A22_0.pdb
QB_A27_A22_0.xml
QB_A27_A22.inpcrd
QB_A27_A22_input.yaml
QB_A27_A22.pdb
QB_A27_A22.prmtop
QB_A27_A22_sys.xml
run.bat
run.sh
09:57:16 (661316): Library/usr/bin/tar.exe exited; CPU time 0.046875
09:57:16 (661316): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835159} normal block at 0x0000022597CAC280, 8 bytes long.
Data: < % > 00 00 C3 97 25 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x0000022597CAA9E0, 1080 bytes long.
Data: <( > 28 11 0A 00 CD CD CD CD 9C 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000022597C90200, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:34:38 (46292): wrapper (7.9.26016): starting
13:34:38 (46292): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1507} normal block at 0x0000027EEEF57F90, 8 bytes long.
Data: < ~ > 00 00 EE EE 7E 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000027EEEF53D00, 1080 bytes long.
Data: <0 > 30 C0 00 00 CD CD CD CD 84 02 00 00 00 00 00 00
Object dump complete.
13:54:42 (2052): wrapper (7.9.26016): starting
13:54:42 (2052): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1507} normal block at 0x000001F316C4A160, 8 bytes long.
Data: < > 00 00 02 17 F3 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001F316C4C8C0, 1080 bytes long.
Data: <H > 48 BD 00 00 CD CD CD CD 80 02 00 00 00 00 00 00
Object dump complete.
13:58:55 (35508): wrapper (7.9.26016): starting
13:58:55 (35508): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1507} normal block at 0x00000220419675D0, 8 bytes long.
Data: < A > 00 00 90 41 20 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000002204196E110, 1080 bytes long.
Data: < > E4 00 00 00 CD CD CD CD 80 02 00 00 00 00 00 00
Object dump complete.
16:40:56 (110428): wrapper (7.9.26016): starting
16:40:56 (110428): 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
18:07:11 (110428): C:/Windows/system32/cmd.exe exited; CPU time 4999.234375
18:07:11 (110428): 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: 106892478 bytes.
Dumping objects ->
{1595} normal block at 0x0000022DC24331D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1584} normal block at 0x0000022DC2432C20, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1573} normal block at 0x0000022DC2432A60, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1562} normal block at 0x0000022DC2433390, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1551} normal block at 0x0000022DC2444FD0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1520} normal block at 0x0000022DC2426D80, 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) : {1507} normal block at 0x0000022DC242A990, 8 bytes long.
Data: < - > 00 00 F9 C3 2D 02 00 00
{305} normal block at 0x0000022DC242B610, 8 bytes long.
Data: < C - > C0 1B 43 C2 2D 02 00 00
{296} normal block at 0x0000022DC24181B0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x0000022DC242ABC0, 16 bytes long.
Data: < B - > C8 7F 42 C2 2D 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000022DC242AB20, 16 bytes long.
Data: < B - > A0 7F 42 C2 2D 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000022DC242CD70, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x0000022DC242B020, 16 bytes long.
Data: <x B - > 78 7F 42 C2 2D 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000022DC242B1B0, 16 bytes long.
Data: <P B - > 50 7F 42 C2 2D 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000022DC242AA80, 16 bytes long.
Data: <( B - > 28 7F 42 C2 2D 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000022DC242AA30, 16 bytes long.
Data: < B - > 00 7F 42 C2 2D 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000022DC2444F60, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x0000022DC242B7F0, 16 bytes long.
Data: < A - > D8 0A 41 C2 2D 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000022DC242CA10, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x0000022DC242B5C0, 16 bytes long.
Data: < A - > B0 0A 41 C2 2D 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000022DC242AFD0, 16 bytes long.
Data: < A - > 88 0A 41 C2 2D 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000022DC242B160, 16 bytes long.
Data: <` A - > 60 0A 41 C2 2D 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000022DC242B390, 16 bytes long.
Data: <8 A - > 38 0A 41 C2 2D 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000022DC242AF80, 16 bytes long.
Data: < A - > 10 0A 41 C2 2D 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000022DC242AE90, 16 bytes long.
Data: < A - > E8 09 41 C2 2D 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000022DC242D430, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x0000022DC242AE40, 16 bytes long.
Data: < A - > C0 09 41 C2 2D 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000022DC24109C0, 320 bytes long.
Data: <@ B - 0 B - > 40 AE 42 C2 2D 02 00 00 30 D4 42 C2 2D 02 00 00
{275} normal block at 0x0000022DC242A9E0, 16 bytes long.
Data: < ~B - > E0 7E 42 C2 2D 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000022DC242B570, 16 bytes long.
Data: < ~B - > B8 7E 42 C2 2D 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000022DC242C950, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x0000022DC242B480, 16 bytes long.
Data: < ~B - > 90 7E 42 C2 2D 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000022DC242D0D0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x0000022DC242B700, 16 bytes long.
Data: < }B - > D8 7D 42 C2 2D 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000022DC242ADF0, 16 bytes long.
Data: < }B - > B0 7D 42 C2 2D 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000022DC242A940, 16 bytes long.
Data: < }B - > 88 7D 42 C2 2D 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000022DC242AD00, 16 bytes long.
Data: <`}B - > 60 7D 42 C2 2D 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000022DC242B0C0, 16 bytes long.
Data: <8}B - > 38 7D 42 C2 2D 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000022DC242B3E0, 16 bytes long.
Data: < }B - > 10 7D 42 C2 2D 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000022DC242B110, 16 bytes long.
Data: < PD - > B0 50 44 C2 2D 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000022DC24450B0, 40 bytes long.
Data: < B - mB - > 10 B1 42 C2 2D 02 00 00 80 6D 42 C2 2D 02 00 00
{261} normal block at 0x0000022DC242ACB0, 16 bytes long.
Data: < |B - > F0 7C 42 C2 2D 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000022DC242B2A0, 16 bytes long.
Data: < |B - > C8 7C 42 C2 2D 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000022DC24220B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x0000022DC242B250, 16 bytes long.
Data: < |B - > A0 7C 42 C2 2D 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000022DC2427CA0, 992 bytes long.
Data: <P B - B - > 50 B2 42 C2 2D 02 00 00 B0 20 42 C2 2D 02 00 00
{93} normal block at 0x0000022DC2421DB0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x0000022DC242AAD0, 16 bytes long.
Data: < ND - > F0 4E 44 C2 2D 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000022DC2444EF0, 40 bytes long.
Data: < B - B - > D0 AA 42 C2 2D 02 00 00 B0 1D 42 C2 2D 02 00 00
{70} normal block at 0x0000022DC242B750, 16 bytes long.
Data: < @ > 80 EA D9 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000022DC2438500, 16 bytes long.
Data: <@ @ > 40 E9 D9 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000022DC24384B0, 16 bytes long.
Data: < W @ > F8 57 D6 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000022DC24383C0, 16 bytes long.
Data: < W @ > D8 57 D6 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000022DC2438140, 16 bytes long.
Data: <P @ > 50 04 D6 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000022DC24380A0, 16 bytes long.
Data: <0 @ > 30 04 D6 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000022DC2438320, 16 bytes long.
Data: < @ > E0 02 D6 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000022DC24382D0, 16 bytes long.
Data: < @ > 10 04 D6 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000022DC2438050, 16 bytes long.
Data: <p @ > 70 04 D6 40 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000022DC2437FB0, 16 bytes long.
Data: < @ > 18 C0 D4 40 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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