Task 38641470
| Name | p38_3_A24_A31_r0_1-QUICO_ATM_OpenFF_NAGL_p38_3-3-6-RND4661_0 |
| Workunit | 31588643 |
| Created | 2 May 2026, 17:35:27 UTC |
| Sent | 2 May 2026, 17:35:28 UTC |
| Report deadline | 7 May 2026, 17:35:28 UTC |
| Received | 3 May 2026, 1:10:32 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 642492 |
| Run time | 2 hours 58 min 1 sec |
| CPU time | 2 hours 31 min 14 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 46,388.11 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 678.92 MB |
| Peak swap size | 8.44 GB |
| Peak disk usage | 3.11 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
00:10:19 (1192): wrapper (7.9.26016): starting
00:10:19 (1192): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A31_0.pdb
QB_A24_A31_0.xml
QB_A24_A31.inpcrd
QB_A24_A31_input.yaml
QB_A24_A31.pdb
QB_A24_A31.prmtop
QB_A24_A31_sys.xml
run.bat
run.sh
00:10:20 (1192): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:10:20 (1192): 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) : {3835209} normal block at 0x000001FAC172EBC0, 8 bytes long.
Data: < o > 00 00 6F C1 FA 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000001FAC3644520, 1080 bytes long.
Data: <Lh > 4C 68 00 00 CD CD CD CD 94 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001FAC1721C70, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
00:12:53 (23156): wrapper (7.9.26016): starting
00:12:53 (23156): 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
03:10:12 (23156): C:/Windows/system32/cmd.exe exited; CPU time 9074.031250
03:10:12 (23156): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 bytes in 8 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: 157140194 bytes.
Dumping objects ->
{1644} normal block at 0x00000247129B65C0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1633} normal block at 0x00000247129B62B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1622} normal block at 0x00000247129B66A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1611} normal block at 0x00000247129B6550, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1600} normal block at 0x00000247129B64E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1569} normal block at 0x00000247129B1A80, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1558} normal block at 0x00000247129A12B0, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {1555} normal block at 0x00000247129B7190, 8 bytes long.
Data: < G > 00 00 95 12 47 02 00 00
{933} normal block at 0x00000247129B8D90, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{305} normal block at 0x00000247129B7780, 8 bytes long.
Data: < [ G > 00 5B 9B 12 47 02 00 00
{296} normal block at 0x00000247129A2CC0, 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 0x00000247129B70A0, 16 bytes long.
Data: <X| G > 58 7C 9B 12 47 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000247129B7730, 16 bytes long.
Data: <0| G > 30 7C 9B 12 47 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000247129B2820, 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 0x00000247129B6AB0, 16 bytes long.
Data: < | G > 08 7C 9B 12 47 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000247129B6EC0, 16 bytes long.
Data: < { G > E0 7B 9B 12 47 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000247129B6E70, 16 bytes long.
Data: < { G > B8 7B 9B 12 47 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000247129B7640, 16 bytes long.
Data: < { G > 90 7B 9B 12 47 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000247129B67F0, 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 0x00000247129B7050, 16 bytes long.
Data: < G > 18 1A 9B 12 47 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000247129B2700, 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 0x00000247129B7000, 16 bytes long.
Data: < G > F0 19 9B 12 47 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000247129B6B00, 16 bytes long.
Data: < G > C8 19 9B 12 47 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000247129B6D80, 16 bytes long.
Data: < G > A0 19 9B 12 47 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000247129B6E20, 16 bytes long.
Data: <x G > 78 19 9B 12 47 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000247129B6CE0, 16 bytes long.
Data: <P G > 50 19 9B 12 47 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000247129B6C40, 16 bytes long.
Data: <( G > 28 19 9B 12 47 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000247129B23A0, 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 0x00000247129B6A60, 16 bytes long.
Data: < G > 00 19 9B 12 47 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000247129B1900, 320 bytes long.
Data: <`j G # G > 60 6A 9B 12 47 02 00 00 A0 23 9B 12 47 02 00 00
{275} normal block at 0x00000247129B6970, 16 bytes long.
Data: <p{ G > 70 7B 9B 12 47 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000247129B76E0, 16 bytes long.
Data: <H{ G > 48 7B 9B 12 47 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000247129B2280, 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 0x00000247129B7820, 16 bytes long.
Data: < { G > 20 7B 9B 12 47 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000247129B2340, 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 0x00000247129B69C0, 16 bytes long.
Data: <hz G > 68 7A 9B 12 47 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000247129B7370, 16 bytes long.
Data: <@z G > 40 7A 9B 12 47 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000247129B6BF0, 16 bytes long.
Data: < z G > 18 7A 9B 12 47 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000247129B6A10, 16 bytes long.
Data: < y G > F0 79 9B 12 47 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000247129B6BA0, 16 bytes long.
Data: < y G > C8 79 9B 12 47 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000247129B7690, 16 bytes long.
Data: < y G > A0 79 9B 12 47 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000247129B70F0, 16 bytes long.
Data: <0f G > 30 66 9B 12 47 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000247129B6630, 40 bytes long.
Data: < p G G > F0 70 9B 12 47 02 00 00 80 1A 9B 12 47 02 00 00
{261} normal block at 0x00000247129B75F0, 16 bytes long.
Data: < y G > 80 79 9B 12 47 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000247129B7320, 16 bytes long.
Data: <Xy G > 58 79 9B 12 47 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000247129B2640, 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 0x00000247129B7140, 16 bytes long.
Data: <0y G > 30 79 9B 12 47 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000247129B7930, 992 bytes long.
Data: <@q G @& G > 40 71 9B 12 47 02 00 00 40 26 9B 12 47 02 00 00
{93} normal block at 0x00000247129B2100, 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 0x00000247129AE5C0, 16 bytes long.
Data: <P G > 50 C8 99 12 47 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000002471299C850, 40 bytes long.
Data: < G ! G > C0 E5 9A 12 47 02 00 00 00 21 9B 12 47 02 00 00
{70} normal block at 0x00000247129AE610, 16 bytes long.
Data: < > 80 EA C6 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000247129AE6B0, 16 bytes long.
Data: <@ > 40 E9 C6 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000247129ADFD0, 16 bytes long.
Data: < W > F8 57 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000247129AEBB0, 16 bytes long.
Data: < W > D8 57 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000247129AE480, 16 bytes long.
Data: <P > 50 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000247129AE430, 16 bytes long.
Data: <0 > 30 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000247129AEB10, 16 bytes long.
Data: < > E0 02 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000247129AEC00, 16 bytes long.
Data: < > 10 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000247129AEE30, 16 bytes long.
Data: <p > 70 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000247129AE390, 16 bytes long.
Data: < > 18 C0 C1 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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