Task 38620434
| Name | hif2a_2_A36_A24_r0_5-QUICO_ATM_OpenFF_NAGL_hif2a_2-5-6-RND5013_0 |
| Workunit | 31571609 |
| Created | 19 Apr 2026, 8:32:21 UTC |
| Sent | 19 Apr 2026, 8:32:22 UTC |
| Report deadline | 24 Apr 2026, 8:32:22 UTC |
| Received | 19 Apr 2026, 14:27:45 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651254 |
| Run time | 2 hours 39 min 36 sec |
| CPU time | 2 hours 32 min 6 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 16,206.08 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 455.36 MB |
| Peak swap size | 8.00 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:13:45 (20136): wrapper (7.9.26016): starting
07:13:45 (20136): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A36_A24_0.pdb
QB_A36_A24_0.xml
QB_A36_A24.inpcrd
QB_A36_A24_input.yaml
QB_A36_A24.pdb
QB_A36_A24.prmtop
QB_A36_A24_sys.xml
run.bat
run.sh
07:13:46 (20136): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:13:46 (20136): 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 'F:\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 'F:\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) : {3835109} normal block at 0x000001648D2BC7A0, 8 bytes long.
Data: < b d > 00 00 62 8D 64 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000001648FCFE620, 1080 bytes long.
Data: < \ > 94 5C 00 00 CD CD CD CD E4 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001648D2B2E10, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
09:29:58 (28484): wrapper (7.9.26016): starting
09:29:58 (28484): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file F:\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) : {1455} normal block at 0x00000201F5E37A20, 8 bytes long.
Data: < ( > 00 00 28 F6 01 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000201F5E366F0, 1080 bytes long.
Data: < > 08 BA 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
09:37:00 (47268): wrapper (7.9.26016): starting
09:37:00 (47268): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file F:\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) : {1455} normal block at 0x000001F2F7747890, 8 bytes long.
Data: < > 00 00 E7 F7 F2 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001F2F77466F0, 1080 bytes long.
Data: < > 08 88 00 00 CD CD CD CD B8 00 00 00 00 00 00 00
Object dump complete.
09:47:03 (38520): wrapper (7.9.26016): starting
09:47:03 (38520): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file F:\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
10:27:08 (38520): C:/Windows/system32/cmd.exe exited; CPU time 2321.171875
10:27:08 (38520): 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: 54939300 bytes.
Dumping objects ->
{1543} normal block at 0x00000223C71185E0, 48 bytes long.
Data: <PATH=F:\BOINC\sl> 50 41 54 48 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C
{1532} normal block at 0x00000223C7113C80, 32 bytes long.
Data: <HOME=F:\BOINC\sl> 48 4F 4D 45 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C
{1521} normal block at 0x00000223C71132C0, 32 bytes long.
Data: <TMP=F:\BOINC\slo> 54 4D 50 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{1510} normal block at 0x00000223C71138C0, 32 bytes long.
Data: <TEMP=F:\BOINC\sl> 54 45 4D 50 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C
{1499} normal block at 0x00000223C7113BC0, 32 bytes long.
Data: <TMPDIR=F:\BOINC\> 54 4D 50 44 49 52 3D 46 3A 5C 42 4F 49 4E 43 5C
{1468} normal block at 0x00000223C7118420, 48 bytes long.
Data: <PATH=F:\BOINC\sl> 50 41 54 48 3D 46 3A 5C 42 4F 49 4E 43 5C 73 6C
..\api\boinc_api.cpp(309) : {1455} normal block at 0x00000223C7117110, 8 bytes long.
Data: < f # > 00 00 66 C7 23 02 00 00
{305} normal block at 0x00000223C71172A0, 8 bytes long.
Data: < f # > F0 66 11 C7 23 02 00 00
{296} normal block at 0x00000223C7104130, 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 0x00000223C7117C00, 16 bytes long.
Data: <8 # > 38 80 11 C7 23 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000223C7117A20, 16 bytes long.
Data: < # > 10 80 11 C7 23 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000223C7113740, 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 0x00000223C7116FD0, 16 bytes long.
Data: < # > E8 7F 11 C7 23 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000223C7117070, 16 bytes long.
Data: < # > C0 7F 11 C7 23 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000223C7117BB0, 16 bytes long.
Data: < # > 98 7F 11 C7 23 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000223C7117C50, 16 bytes long.
Data: <p # > 70 7F 11 C7 23 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000223C7118570, 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 0x00000223C71179D0, 16 bytes long.
Data: < # > C8 FE 0F C7 23 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000223C71131A0, 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 0x00000223C7117980, 16 bytes long.
Data: < # > A0 FE 0F C7 23 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000223C7117930, 16 bytes long.
Data: <x # > 78 FE 0F C7 23 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000223C71178E0, 16 bytes long.
Data: <P # > 50 FE 0F C7 23 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000223C7117890, 16 bytes long.
Data: <( # > 28 FE 0F C7 23 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000223C7117660, 16 bytes long.
Data: < # > 00 FE 0F C7 23 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000223C7117570, 16 bytes long.
Data: < # > D8 FD 0F C7 23 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000223C7113C20, 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 0x00000223C7117520, 16 bytes long.
Data: < # > B0 FD 0F C7 23 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000223C70FFDB0, 320 bytes long.
Data: < u # < # > 20 75 11 C7 23 02 00 00 20 3C 11 C7 23 02 00 00
{275} normal block at 0x00000223C7117020, 16 bytes long.
Data: <P # > 50 7F 11 C7 23 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000223C7117340, 16 bytes long.
Data: <( # > 28 7F 11 C7 23 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000223C7113F20, 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 0x00000223C7117700, 16 bytes long.
Data: < # > 00 7F 11 C7 23 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000223C7113EC0, 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 0x00000223C7117480, 16 bytes long.
Data: <H~ # > 48 7E 11 C7 23 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000223C7116DF0, 16 bytes long.
Data: < ~ # > 20 7E 11 C7 23 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000223C7117160, 16 bytes long.
Data: < } # > F8 7D 11 C7 23 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000223C7116F80, 16 bytes long.
Data: < } # > D0 7D 11 C7 23 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000223C7116F30, 16 bytes long.
Data: < } # > A8 7D 11 C7 23 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000223C7116E40, 16 bytes long.
Data: < } # > 80 7D 11 C7 23 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000223C7117B60, 16 bytes long.
Data: < # > F0 08 10 C7 23 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000223C71008F0, 40 bytes long.
Data: <`{ # # > 60 7B 11 C7 23 02 00 00 20 84 11 C7 23 02 00 00
{261} normal block at 0x00000223C7117430, 16 bytes long.
Data: <`} # > 60 7D 11 C7 23 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000223C7117390, 16 bytes long.
Data: <8} # > 38 7D 11 C7 23 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000223C7113F80, 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 0x00000223C71173E0, 16 bytes long.
Data: < } # > 10 7D 11 C7 23 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000223C7117D10, 992 bytes long.
Data: < s # ? # > E0 73 11 C7 23 02 00 00 80 3F 11 C7 23 02 00 00
{93} normal block at 0x00000223C7113440, 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 0x00000223C710CF20, 16 bytes long.
Data: < 0 # > 10 30 11 C7 23 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x00000223C7113010, 40 bytes long.
Data: < # @4 # > 20 CF 10 C7 23 02 00 00 40 34 11 C7 23 02 00 00
{70} normal block at 0x00000223C710CDE0, 16 bytes long.
Data: < I > 80 EA 49 A5 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000223C710D010, 16 bytes long.
Data: <@ I > 40 E9 49 A5 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000223C710CAC0, 16 bytes long.
Data: < WF > F8 57 46 A5 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000223C710CBB0, 16 bytes long.
Data: < WF > D8 57 46 A5 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000223C710C4D0, 16 bytes long.
Data: <P F > 50 04 46 A5 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000223C710C480, 16 bytes long.
Data: <0 F > 30 04 46 A5 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000223C710C9D0, 16 bytes long.
Data: < F > E0 02 46 A5 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000223C710C8E0, 16 bytes long.
Data: < F > 10 04 46 A5 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000223C710CD40, 16 bytes long.
Data: <p F > 70 04 46 A5 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000223C710CB60, 16 bytes long.
Data: < D > 18 C0 44 A5 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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