Task 38583143
| Name | PFKFB3_A37_A11_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND4813_0 |
| Workunit | 31547328 |
| Created | 13 Dec 2025, 20:16:55 UTC |
| Sent | 13 Dec 2025, 20:16:58 UTC |
| Report deadline | 18 Dec 2025, 20:16:58 UTC |
| Received | 14 Dec 2025, 15:09:18 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 625876 |
| Run time | 10 hours 0 min 10 sec |
| CPU time | 10 hours 0 min 10 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 6,807.95 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 747.06 MB |
| Peak swap size | 6.83 GB |
| Peak disk usage | 3.69 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
06:29:56 (39696): wrapper (7.9.26016): starting
06:29:56 (39696): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A37_A11_0.pdb
QB_A37_A11_0.xml
QB_A37_A11_equil.pdb
QB_A37_A11.inpcrd
QB_A37_A11_input.yaml
QB_A37_A11_mdlambda.pdb
QB_A37_A11_min.pdb
QB_A37_A11_npt.pdb
QB_A37_A11.pdb
QB_A37_A11.prmtop
QB_A37_A11_sys.xml
QB_A37_A11_therm.pdb
run.bat
run.sh
06:29:58 (39696): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:29:58 (39696): 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\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 'C:\ProgramData\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.
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
16:06:57 (39696): C:/Windows/system32/cmd.exe exited; CPU time 36010.453125
16:06:57 (39696): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 682254045 bytes.
Dumping objects ->
{3835524} normal block at 0x000001C3C02AADE0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835513} normal block at 0x000001C3C02AA9F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835502} normal block at 0x000001C3C02AA360, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835491} normal block at 0x000001C3C02AA210, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835480} normal block at 0x000001C3C02AA670, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835449} normal block at 0x000001C3C1F18330, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835438} normal block at 0x000001C3C027BBF0, 200 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) : {3835435} normal block at 0x000001C3C027EB90, 8 bytes long.
Data: < bÀÃ > 00 00 62 C0 C3 01 00 00
{3834712} normal block at 0x000001C3C027CBE0, 200 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833975} normal block at 0x000001C3C027E5F0, 8 bytes long.
Data: <Pã&ÀÃ > 50 E3 26 C0 C3 01 00 00
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x000001C3C0271C50, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x000001C3C0272D50, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{303} normal block at 0x000001C3C0286C80, 16 bytes long.
Data: <h (ÀÃ > 68 7F 28 C0 C3 01 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x000001C3C02874F0, 16 bytes long.
Data: <@ (ÀÃ > 40 7F 28 C0 C3 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001C3C0280FA0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{300} normal block at 0x000001C3C0287860, 16 bytes long.
Data: < (ÀÃ > 18 7F 28 C0 C3 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001C3C0287540, 16 bytes long.
Data: <ð~(ÀÃ > F0 7E 28 C0 C3 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001C3C0286E60, 16 bytes long.
Data: <È~(ÀÃ > C8 7E 28 C0 C3 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001C3C0286E10, 16 bytes long.
Data: < ~(ÀÃ > A0 7E 28 C0 C3 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001C3C02832B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{295} normal block at 0x000001C3C0287900, 16 bytes long.
Data: <¸þ&ÀÃ > B8 FE 26 C0 C3 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001C3C0280F40, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{293} normal block at 0x000001C3C0287680, 16 bytes long.
Data: < þ&ÀÃ > 90 FE 26 C0 C3 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001C3C02876D0, 16 bytes long.
Data: <hþ&ÀÃ > 68 FE 26 C0 C3 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C3C0287A40, 16 bytes long.
Data: <@þ&ÀÃ > 40 FE 26 C0 C3 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C3C0287810, 16 bytes long.
Data: < þ&ÀÃ > 18 FE 26 C0 C3 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C3C0287630, 16 bytes long.
Data: <ðý&ÀÃ > F0 FD 26 C0 C3 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C3C02871D0, 16 bytes long.
Data: <Èý&ÀÃ > C8 FD 26 C0 C3 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C3C0280E20, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{285} normal block at 0x000001C3C0286D70, 16 bytes long.
Data: < ý&ÀÃ > A0 FD 26 C0 C3 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C3C026FDA0, 320 bytes long.
Data: <pm(ÀÃ (ÀÃ > 70 6D 28 C0 C3 01 00 00 20 0E 28 C0 C3 01 00 00
{283} normal block at 0x000001C3C0286D20, 16 bytes long.
Data: < ~(ÀÃ > 80 7E 28 C0 C3 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C3C0286CD0, 16 bytes long.
Data: <X~(ÀÃ > 58 7E 28 C0 C3 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C3C02810C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{280} normal block at 0x000001C3C02877C0, 16 bytes long.
Data: <0~(ÀÃ > 30 7E 28 C0 C3 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C3C0280C40, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{278} normal block at 0x000001C3C02879A0, 16 bytes long.
Data: <x}(ÀÃ > 78 7D 28 C0 C3 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C3C02875E0, 16 bytes long.
Data: <P}(ÀÃ > 50 7D 28 C0 C3 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C3C0287B30, 16 bytes long.
Data: <(}(ÀÃ > 28 7D 28 C0 C3 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C3C0286DC0, 16 bytes long.
Data: < }(ÀÃ > 00 7D 28 C0 C3 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C3C02879F0, 16 bytes long.
Data: <Ø|(ÀÃ > D8 7C 28 C0 C3 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C3C0286F50, 16 bytes long.
Data: <°|(ÀÃ > B0 7C 28 C0 C3 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001C3C0287130, 16 bytes long.
Data: <ð0(ÀÃ > F0 30 28 C0 C3 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C3C02830F0, 40 bytes long.
Data: <0q(Àà 0ƒñÁà > 30 71 28 C0 C3 01 00 00 30 83 F1 C1 C3 01 00 00
{269} normal block at 0x000001C3C0286F00, 16 bytes long.
Data: < |(ÀÃ > 90 7C 28 C0 C3 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C3C0287400, 16 bytes long.
Data: <h|(ÀÃ > 68 7C 28 C0 C3 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C3C0280B80, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{266} normal block at 0x000001C3C0287590, 16 bytes long.
Data: <@|(ÀÃ > 40 7C 28 C0 C3 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C3C0287C40, 992 bytes long.
Data: < u(ÀÃ (ÀÃ > 90 75 28 C0 C3 01 00 00 80 0B 28 C0 C3 01 00 00
{101} normal block at 0x000001C3C0280E80, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{100} normal block at 0x000001C3C027EFA0, 16 bytes long.
Data: <`1(ÀÃ > 60 31 28 C0 C3 01 00 00 00 00 00 00 00 00 00 00
{99} normal block at 0x000001C3C0283160, 40 bytes long.
Data: < ï'ÀÃ (ÀÃ > A0 EF 27 C0 C3 01 00 00 80 0E 28 C0 C3 01 00 00
{78} normal block at 0x000001C3C027E780, 16 bytes long.
Data: < ê-$ö > 80 EA 2D 24 F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x000001C3C027E320, 16 bytes long.
Data: <@é-$ö > 40 E9 2D 24 F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001C3C027EB40, 16 bytes long.
Data: <øW*$ö > F8 57 2A 24 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001C3C027EE10, 16 bytes long.
Data: <ØW*$ö > D8 57 2A 24 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001C3C027EDC0, 16 bytes long.
Data: <P *$ö > 50 04 2A 24 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001C3C027E4B0, 16 bytes long.
Data: <0 *$ö > 30 04 2A 24 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001C3C027EF50, 16 bytes long.
Data: <à *$ö > E0 02 2A 24 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001C3C027E2D0, 16 bytes long.
Data: < *$ö > 10 04 2A 24 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001C3C027EF00, 16 bytes long.
Data: <p *$ö > 70 04 2A 24 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001C3C027F130, 16 bytes long.
Data: < À($ö > 18 C0 28 24 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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