Task 38614763
| Name | p38_A19_A31_r0_5-QUICO_ATM_OpenFF_p38-2-6-RND5613_0 |
| Workunit | 31567122 |
| Created | 17 Apr 2026, 13:43:53 UTC |
| Sent | 17 Apr 2026, 13:56:52 UTC |
| Report deadline | 22 Apr 2026, 13:56:52 UTC |
| Received | 19 Apr 2026, 6:16:21 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 628087 |
| Run time | 10 hours 27 min 37 sec |
| CPU time | 7 hours 14 min 20 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 5,810.91 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 11.93 GB |
| Peak swap size | 12.88 GB |
| Peak disk usage | 3.06 GB |
Stderr output
<core_client_version>7.16.20</core_client_version>
<![CDATA[
<stderr_txt>
03:48:38 (4932): wrapper (7.9.26016): starting
03:48:38 (4932): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A31_0.pdb
QB_A19_A31_0.xml
QB_A19_A31.inpcrd
QB_A19_A31_input.yaml
QB_A19_A31.pdb
QB_A19_A31.prmtop
QB_A19_A31_sys.xml
run.bat
run.sh
03:48:39 (4932): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:48:39 (4932): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
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WARNING: The script pyaml.exe is installed in 'D:\BOINCproject\slots\2\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 'D:\BOINCproject\slots\2\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.
tar: run.log: file changed as we read it
14:14:35 (4932): C:/Windows/system32/cmd.exe exited; CPU time 26060.468750
14:14:35 (4932): 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: 855749533 bytes.
Dumping objects ->
{3835684} normal block at 0x00000243BDF68C30, 48 bytes long.
Data: <PATH=D:\BOINCpro> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F
{3835673} normal block at 0x00000243C00D3F70, 32 bytes long.
Data: <HOME=D:\BOINCpro> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F
{3835662} normal block at 0x00000243C00D3610, 32 bytes long.
Data: <TMP=D:\BOINCproj> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F 6A
{3835651} normal block at 0x00000243C00D34F0, 32 bytes long.
Data: <TEMP=D:\BOINCpro> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F
{3835640} normal block at 0x00000243C00D37F0, 32 bytes long.
Data: <TMPDIR=D:\BOINCp> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 70
{3835609} normal block at 0x00000243BDF68680, 48 bytes long.
Data: <PATH=D:\BOINCpro> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F
..\api\boinc_api.cpp(309) : {3835596} normal block at 0x00000243BDF5EB40, 8 bytes long.
Data: < C > 00 00 F2 BD 43 02 00 00
{3834101} normal block at 0x00000243BDF5E910, 8 bytes long.
Data: <P C > 50 E8 F4 BD 43 02 00 00
..\zip\boinc_zip.cpp(122) : {323} normal block at 0x00000243BDF533C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{308} normal block at 0x00000243BDF50560, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{307} normal block at 0x00000243BDF69430, 16 bytes long.
Data: < C > A8 A3 F6 BD 43 02 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x00000243BDF697F0, 16 bytes long.
Data: < C > 80 A3 F6 BD 43 02 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x00000243BDF617B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{304} normal block at 0x00000243BDF69160, 16 bytes long.
Data: <X C > 58 A3 F6 BD 43 02 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x00000243BDF699D0, 16 bytes long.
Data: <0 C > 30 A3 F6 BD 43 02 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x00000243BDF69980, 16 bytes long.
Data: < C > 08 A3 F6 BD 43 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x00000243BDF697A0, 16 bytes long.
Data: < C > E0 A2 F6 BD 43 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x00000243BDF68D10, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{299} normal block at 0x00000243BDF69480, 16 bytes long.
Data: <x C > 78 12 F5 BD 43 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000243BDF61870, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{297} normal block at 0x00000243BDF69390, 16 bytes long.
Data: <P C > 50 12 F5 BD 43 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000243BDF69340, 16 bytes long.
Data: <( C > 28 12 F5 BD 43 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000243BDF69110, 16 bytes long.
Data: < C > 00 12 F5 BD 43 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000243BDF69930, 16 bytes long.
Data: < C > D8 11 F5 BD 43 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000243BDF69F20, 16 bytes long.
Data: < C > B0 11 F5 BD 43 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000243BDF69CA0, 16 bytes long.
Data: < C > 88 11 F5 BD 43 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000243BDF61570, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{289} normal block at 0x00000243BDF698E0, 16 bytes long.
Data: <` C > 60 11 F5 BD 43 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000243BDF51160, 320 bytes long.
Data: < C p C > E0 98 F6 BD 43 02 00 00 70 15 F6 BD 43 02 00 00
{287} normal block at 0x00000243BDF69610, 16 bytes long.
Data: < C > C0 A2 F6 BD 43 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000243BDF69ED0, 16 bytes long.
Data: < C > 98 A2 F6 BD 43 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000243BDF61450, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{284} normal block at 0x00000243BDF69700, 16 bytes long.
Data: <p C > 70 A2 F6 BD 43 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000243BDF61750, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{282} normal block at 0x00000243BDF69E80, 16 bytes long.
Data: < C > B8 A1 F6 BD 43 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000243BDF69D40, 16 bytes long.
Data: < C > 90 A1 F6 BD 43 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000243BDF69DE0, 16 bytes long.
Data: <h C > 68 A1 F6 BD 43 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000243BDF695C0, 16 bytes long.
Data: <@ C > 40 A1 F6 BD 43 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000243BDF69C00, 16 bytes long.
Data: < C > 18 A1 F6 BD 43 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000243BDF69750, 16 bytes long.
Data: < C > F0 A0 F6 BD 43 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000243BDF69570, 16 bytes long.
Data: < C > 00 8A F6 BD 43 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000243BDF68A00, 40 bytes long.
Data: <p C C > 70 95 F6 BD 43 02 00 00 80 86 F6 BD 43 02 00 00
{273} normal block at 0x00000243BDF69D90, 16 bytes long.
Data: < C > D0 A0 F6 BD 43 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000243BDF696B0, 16 bytes long.
Data: < C > A8 A0 F6 BD 43 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000243BDF61330, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{270} normal block at 0x00000243BDF693E0, 16 bytes long.
Data: < C > 80 A0 F6 BD 43 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000243BDF6A080, 992 bytes long.
Data: < C 0 C > E0 93 F6 BD 43 02 00 00 30 13 F6 BD 43 02 00 00
{105} normal block at 0x00000243BDF61270, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{104} normal block at 0x00000243BDF5EFA0, 16 bytes long.
Data: < C > B0 88 F6 BD 43 02 00 00 00 00 00 00 00 00 00 00
{103} normal block at 0x00000243BDF688B0, 40 bytes long.
Data: < C p C > A0 EF F5 BD 43 02 00 00 70 12 F6 BD 43 02 00 00
{80} normal block at 0x00000243BDF5F450, 16 bytes long.
Data: < > 80 EA FB 1A F7 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x00000243BDF5EBE0, 16 bytes long.
Data: <@ > 40 E9 FB 1A F7 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x00000243BDF5F2C0, 16 bytes long.
Data: < W > F8 57 F8 1A F7 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x00000243BDF5EDC0, 16 bytes long.
Data: < W > D8 57 F8 1A F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x00000243BDF5EF50, 16 bytes long.
Data: <P > 50 04 F8 1A F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x00000243BDF5EB90, 16 bytes long.
Data: <0 > 30 04 F8 1A F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x00000243BDF5EE10, 16 bytes long.
Data: < > E0 02 F8 1A F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x00000243BDF5F400, 16 bytes long.
Data: < > 10 04 F8 1A F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000243BDF5ECD0, 16 bytes long.
Data: <p > 70 04 F8 1A F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000243BDF5EEB0, 16 bytes long.
Data: < > 18 C0 F6 1A F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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