Task 38597156
| Name | MCL1_A27_A40_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1-0-6-RND7771_0 |
| Workunit | 31553071 |
| Created | 8 Apr 2026, 7:43:00 UTC |
| Sent | 8 Apr 2026, 7:57:15 UTC |
| Report deadline | 13 Apr 2026, 7:57:15 UTC |
| Received | 8 Apr 2026, 10:52:19 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 650109 |
| Run time | 2 hours 51 min 15 sec |
| CPU time | 2 hours 51 min 15 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 109,329.43 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 489.38 MB |
| Peak swap size | 18.71 GB |
| Peak disk usage | 2.89 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:59:24 (21344): wrapper (7.9.26016): starting
14:59:24 (21344): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A40_0.pdb
QB_A27_A40_0.xml
QB_A27_A40.inpcrd
QB_A27_A40_input.yaml
QB_A27_A40.pdb
QB_A27_A40.prmtop
QB_A27_A40_sys.xml
run.bat
run.sh
14:59:25 (21344): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:59:25 (21344): 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\3\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\3\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) : {3835249} normal block at 0x00000206869F6480, 8 bytes long.
Data: < > 00 00 99 86 06 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000002068850E7E0, 1080 bytes long.
Data: <L, ` > 4C 2C 00 00 CD CD CD CD 60 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000020686A013F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:03:09 (23648): wrapper (7.9.26016): starting
15:03:09 (23648): 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\3\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1596} normal block at 0x0000025EAE3E32B0, 8 bytes long.
Data: < . ^ > 00 00 2E AE 5E 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000025EAE3E3EE0, 1080 bytes long.
Data: <(^ P > 28 5E 00 00 CD CD CD CD 50 01 00 00 00 00 00 00
Object dump complete.
15:05:05 (26180): wrapper (7.9.26016): starting
15:05:05 (26180): 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\3\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1596} normal block at 0x0000021A590873C0, 8 bytes long.
Data: < Z > 00 00 AB 5A 1A 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000021A59093CE0, 1080 bytes long.
Data: <|/ H > 7C 2F 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
15:25:34 (24456): wrapper (7.9.26016): starting
15:25:34 (24456): 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\3\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
17:52:02 (24456): C:/Windows/system32/cmd.exe exited; CPU time 10275.296875
17:52:02 (24456): 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: 114001036 bytes.
Dumping objects ->
{1684} normal block at 0x000001CE50BADA50, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1673} normal block at 0x000001CE50BADCF0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1662} normal block at 0x000001CE50BADC80, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1651} normal block at 0x000001CE50BADC10, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1640} normal block at 0x000001CE50BADE40, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1609} normal block at 0x000001CE50B97080, 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) : {1596} normal block at 0x000001CE50BA73C0, 8 bytes long.
Data: < P > 00 00 AD 50 CE 01 00 00
{304} normal block at 0x000001CE50BA7B90, 8 bytes long.
Data: <`< P > 60 3C BB 50 CE 01 00 00
{295} normal block at 0x000001CE50B9B4E0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000001CE50BA72D0, 16 bytes long.
Data: < 3 P > C8 33 BB 50 CE 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001CE50BA7370, 16 bytes long.
Data: < 3 P > A0 33 BB 50 CE 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001CE50BABE60, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000001CE50BA71E0, 16 bytes long.
Data: <x3 P > 78 33 BB 50 CE 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001CE50BA7870, 16 bytes long.
Data: <P3 P > 50 33 BB 50 CE 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001CE50BA7190, 16 bytes long.
Data: <(3 P > 28 33 BB 50 CE 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001CE50BA7140, 16 bytes long.
Data: < 3 P > 00 33 BB 50 CE 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001CE50BADF90, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000001CE50BA7780, 16 bytes long.
Data: <X P > 58 CF B9 50 CE 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001CE50BAC460, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000001CE50BA70F0, 16 bytes long.
Data: <0 P > 30 CF B9 50 CE 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001CE50BA7910, 16 bytes long.
Data: < P > 08 CF B9 50 CE 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001CE50BA7C30, 16 bytes long.
Data: < P > E0 CE B9 50 CE 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001CE50BA7730, 16 bytes long.
Data: < P > B8 CE B9 50 CE 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001CE50BB19A0, 16 bytes long.
Data: < P > 90 CE B9 50 CE 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001CE50BB1900, 16 bytes long.
Data: <h P > 68 CE B9 50 CE 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001CE50BABE00, 32 bytes long.
Data: <CUDA_DEVICE=3 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 33 00 50 55
{276} normal block at 0x000001CE50BB18B0, 16 bytes long.
Data: <@ P > 40 CE B9 50 CE 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001CE50B9CE40, 320 bytes long.
Data: < P P > B0 18 BB 50 CE 01 00 00 00 BE BA 50 CE 01 00 00
{274} normal block at 0x000001CE50BB17C0, 16 bytes long.
Data: < 2 P > E0 32 BB 50 CE 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001CE50BB1540, 16 bytes long.
Data: < 2 P > B8 32 BB 50 CE 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001CE50BACBE0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000001CE50BB1770, 16 bytes long.
Data: < 2 P > 90 32 BB 50 CE 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001CE50BAC220, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000001CE50BB16D0, 16 bytes long.
Data: < 1 P > D8 31 BB 50 CE 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001CE50BB14A0, 16 bytes long.
Data: < 1 P > B0 31 BB 50 CE 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001CE50BB1BD0, 16 bytes long.
Data: < 1 P > 88 31 BB 50 CE 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001CE50BB1AE0, 16 bytes long.
Data: <`1 P > 60 31 BB 50 CE 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001CE50BB1680, 16 bytes long.
Data: <81 P > 38 31 BB 50 CE 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001CE50BB19F0, 16 bytes long.
Data: < 1 P > 10 31 BB 50 CE 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001CE50BB1630, 16 bytes long.
Data: <0 P > 30 DB BA 50 CE 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001CE50BADB30, 40 bytes long.
Data: <0 P p P > 30 16 BB 50 CE 01 00 00 80 70 B9 50 CE 01 00 00
{260} normal block at 0x000001CE50BB15E0, 16 bytes long.
Data: < 0 P > F0 30 BB 50 CE 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001CE50BB1810, 16 bytes long.
Data: < 0 P > C8 30 BB 50 CE 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001CE50BACB80, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000001CE50BB1590, 16 bytes long.
Data: < 0 P > A0 30 BB 50 CE 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001CE50BB30A0, 992 bytes long.
Data: < P P > 90 15 BB 50 CE 01 00 00 80 CB BA 50 CE 01 00 00
{92} normal block at 0x000001CE50BABCE0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000001CE50BA7550, 16 bytes long.
Data: <p P > 70 E0 BA 50 CE 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001CE50BAE070, 40 bytes long.
Data: <Pu P P > 50 75 BA 50 CE 01 00 00 E0 BC BA 50 CE 01 00 00
{69} normal block at 0x000001CE50BA7BE0, 16 bytes long.
Data: < > 80 EA 0A 0D F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001CE50BA7280, 16 bytes long.
Data: <@ > 40 E9 0A 0D F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001CE50BA7A00, 16 bytes long.
Data: < W > F8 57 07 0D F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001CE50BA7640, 16 bytes long.
Data: < W > D8 57 07 0D F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001CE50BA7460, 16 bytes long.
Data: <P > 50 04 07 0D F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001CE50BA7E10, 16 bytes long.
Data: <0 > 30 04 07 0D F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001CE50BA7C80, 16 bytes long.
Data: < > E0 02 07 0D F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001CE50BA7B40, 16 bytes long.
Data: < > 10 04 07 0D F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001CE50BA7A50, 16 bytes long.
Data: <p > 70 04 07 0D F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001CE50BA7F00, 16 bytes long.
Data: < > 18 C0 05 0D F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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