Task 38624881
| Name | cdk8_A13_A01_r0_2-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND3189_0 |
| Workunit | 31575221 |
| Created | 23 Apr 2026, 8:42:58 UTC |
| Sent | 23 Apr 2026, 8:43:06 UTC |
| Report deadline | 28 Apr 2026, 8:43:06 UTC |
| Received | 26 Apr 2026, 4:05:20 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 647447 |
| Run time | 7 hours 31 min 39 sec |
| CPU time | 7 hours 31 min 39 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 6,747.36 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 899.58 MB |
| Peak swap size | 5.54 GB |
| Peak disk usage | 3.22 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
04:44:19 (72652): wrapper (7.9.26016): starting
04:44:19 (72652): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A01_0.pdb
QB_A13_A01_0.xml
QB_A13_A01.inpcrd
QB_A13_A01_input.yaml
QB_A13_A01.pdb
QB_A13_A01.prmtop
QB_A13_A01_sys.xml
run.bat
run.sh
04:44:21 (72652): Library/usr/bin/tar.exe exited; CPU time 0.031250
04:44:21 (72652): 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\10\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\10\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) : {3835125} normal block at 0x000001EB7C677F20, 8 bytes long.
Data: < ~ > 00 00 1B 7E EB 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x000001EB7E372B70, 1080 bytes long.
Data: <@ > 40 E7 00 00 CD CD CD CD 14 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001EB7C681A60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
00:01:01 (66876): wrapper (7.9.26016): starting
00:01:01 (66876): 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\10\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1473} normal block at 0x000001B05F3F2F30, 8 bytes long.
Data: < ` > 00 00 DB 60 B0 01 00 00
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x000001B05F3F4080, 1080 bytes long.
Data: < H > B8 85 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
04:44:01 (59072): wrapper (7.9.26016): starting
04:44:01 (59072): 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\10\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1473} normal block at 0x00000196020D2DA0, 8 bytes long.
Data: < > 00 00 B1 03 96 01 00 00
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x00000196020D4030, 1080 bytes long.
Data: < \ > 9C EB 00 00 CD CD CD CD 5C 01 00 00 00 00 00 00
Object dump complete.
05:09:04 (30456): wrapper (7.9.26016): starting
05:09:04 (30456): 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\10\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1473} normal block at 0x0000024BBCAC3590, 8 bytes long.
Data: < K > 00 00 A8 BC 4B 02 00 00
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x0000024BBCAC4050, 1080 bytes long.
Data: < H > C0 83 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
00:12:50 (14408): wrapper (7.9.26016): starting
00:12:50 (14408): 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\10\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
00:02:06 (14408): C:/Windows/system32/cmd.exe exited; CPU time 27099.343750
00:02:06 (14408): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 1471448885 bytes.
Dumping objects ->
{1561} normal block at 0x00000281F485ED30, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1550} normal block at 0x00000281F485EFD0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1539} normal block at 0x00000281F485EB00, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1528} normal block at 0x00000281F485F190, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1517} normal block at 0x00000281F485ECC0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1486} normal block at 0x00000281F485E650, 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) : {1473} normal block at 0x00000281F4863840, 8 bytes long.
Data: < ~ > 00 00 7E F4 81 02 00 00
{303} normal block at 0x00000281F4862F30, 8 bytes long.
Data: < A > C0 41 86 F4 81 02 00 00
{294} normal block at 0x00000281F484B2B0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x00000281F48630C0, 16 bytes long.
Data: < @ > C8 40 86 F4 81 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000281F4862EE0, 16 bytes long.
Data: < @ > A0 40 86 F4 81 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000281F485CB10, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x00000281F4863070, 16 bytes long.
Data: <x@ > 78 40 86 F4 81 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000281F48633E0, 16 bytes long.
Data: <P@ > 50 40 86 F4 81 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000281F4862E40, 16 bytes long.
Data: <(@ > 28 40 86 F4 81 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000281F4863020, 16 bytes long.
Data: < @ > 00 40 86 F4 81 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000281F485EBE0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x00000281F4862DA0, 16 bytes long.
Data: <Xc > 58 63 84 F4 81 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000281F485C990, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x00000281F4862D50, 16 bytes long.
Data: <0c > 30 63 84 F4 81 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000281F4862CB0, 16 bytes long.
Data: < c > 08 63 84 F4 81 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000281F4862DF0, 16 bytes long.
Data: < b > E0 62 84 F4 81 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000281F4863570, 16 bytes long.
Data: < b > B8 62 84 F4 81 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000281F4862AD0, 16 bytes long.
Data: < b > 90 62 84 F4 81 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000281F4863930, 16 bytes long.
Data: <hb > 68 62 84 F4 81 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000281F485D7D0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x00000281F4862C60, 16 bytes long.
Data: <@b > 40 62 84 F4 81 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000281F4846240, 320 bytes long.
Data: <`, > 60 2C 86 F4 81 02 00 00 D0 D7 85 F4 81 02 00 00
{273} normal block at 0x00000281F4862E90, 16 bytes long.
Data: < ? > E0 3F 86 F4 81 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000281F48635C0, 16 bytes long.
Data: < ? > B8 3F 86 F4 81 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000281F485CC90, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x00000281F4862D00, 16 bytes long.
Data: < ? > 90 3F 86 F4 81 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000281F485D770, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x00000281F4863750, 16 bytes long.
Data: < > > D8 3E 86 F4 81 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000281F4863610, 16 bytes long.
Data: < > > B0 3E 86 F4 81 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000281F4862FD0, 16 bytes long.
Data: < > > 88 3E 86 F4 81 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000281F48631B0, 16 bytes long.
Data: <`> > 60 3E 86 F4 81 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000281F4862C10, 16 bytes long.
Data: <8> > 38 3E 86 F4 81 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000281F48632A0, 16 bytes long.
Data: < > > 10 3E 86 F4 81 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000281F4862B20, 16 bytes long.
Data: <p > 70 EB 85 F4 81 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000281F485EB70, 40 bytes long.
Data: < + P > 20 2B 86 F4 81 02 00 00 50 E6 85 F4 81 02 00 00
{259} normal block at 0x00000281F4863340, 16 bytes long.
Data: < = > F0 3D 86 F4 81 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000281F4863250, 16 bytes long.
Data: < = > C8 3D 86 F4 81 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000281F485D0B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x00000281F4863480, 16 bytes long.
Data: < = > A0 3D 86 F4 81 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000281F4863DA0, 992 bytes long.
Data: < 4 > 80 34 86 F4 81 02 00 00 B0 D0 85 F4 81 02 00 00
{91} normal block at 0x00000281F485D5F0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x00000281F4858420, 16 bytes long.
Data: < > F0 EE 85 F4 81 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x00000281F485EEF0, 40 bytes long.
Data: < > 20 84 85 F4 81 02 00 00 F0 D5 85 F4 81 02 00 00
{68} normal block at 0x00000281F4857D40, 16 bytes long.
Data: < > 80 EA 1A D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000281F4858A60, 16 bytes long.
Data: <@ > 40 E9 1A D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000281F4857CF0, 16 bytes long.
Data: < W > F8 57 17 D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000281F4858AB0, 16 bytes long.
Data: < W > D8 57 17 D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000281F4857E80, 16 bytes long.
Data: <P > 50 04 17 D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000281F48581A0, 16 bytes long.
Data: <0 > 30 04 17 D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000281F4858100, 16 bytes long.
Data: < > E0 02 17 D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000281F48581F0, 16 bytes long.
Data: < > 10 04 17 D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000281F4858A10, 16 bytes long.
Data: <p > 70 04 17 D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000281F4858880, 16 bytes long.
Data: < > 18 C0 15 D5 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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