Task 38583414
| Name | PFKFB3_A29_A36_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND6360_0 |
| Workunit | 31547550 |
| Created | 14 Dec 2025, 4:17:32 UTC |
| Sent | 14 Dec 2025, 4:17:36 UTC |
| Report deadline | 19 Dec 2025, 4:17:36 UTC |
| Received | 14 Dec 2025, 15:41:07 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 605927 |
| Run time | 10 hours 33 min 29 sec |
| CPU time | 10 hours 15 min 31 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 83,564.04 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 779.07 MB |
| Peak swap size | 7.27 GB |
| Peak disk usage | 4.23 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
06:09:01 (41816): wrapper (7.9.26016): starting
06:09:01 (41816): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A36_0.pdb
QB_A29_A36_0.xml
QB_A29_A36_equil.pdb
QB_A29_A36.inpcrd
QB_A29_A36_input.yaml
QB_A29_A36_mdlambda.pdb
QB_A29_A36_min.pdb
QB_A29_A36_npt.pdb
QB_A29_A36.pdb
QB_A29_A36.prmtop
QB_A29_A36_sys.xml
QB_A29_A36_therm.pdb
run.bat
run.sh
06:09:09 (41816): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:09:09 (41816): 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\12\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\12\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
16:39:41 (41816): C:/Windows/system32/cmd.exe exited; CPU time 36931.390625
16:39:41 (41816): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 827136245 bytes.
Dumping objects ->
{3835386} normal block at 0x0000023603F47A80, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835375} normal block at 0x0000023603F475B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835364} normal block at 0x0000023603F47230, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835353} normal block at 0x0000023603F470E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835342} normal block at 0x0000023603F46F20, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835311} normal block at 0x0000023603F40860, 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) : {3835298} normal block at 0x0000023603F3EE90, 8 bytes long.
Data: < ë 6 > 00 00 EB 03 36 02 00 00
{3833981} normal block at 0x0000023603F3E670, 8 bytes long.
Data: < F» 6 > 20 46 BB 05 36 02 00 00
..\zip\boinc_zip.cpp(122) : {322} normal block at 0x0000023603F31AD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x0000023603F333A0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{306} normal block at 0x0000023603F48610, 16 bytes long.
Data: <¸’ô 6 > B8 92 F4 03 36 02 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x0000023603F483E0, 16 bytes long.
Data: < ’ô 6 > 90 92 F4 03 36 02 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x0000023603F44690, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{303} normal block at 0x0000023603F48BB0, 16 bytes long.
Data: <h’ô 6 > 68 92 F4 03 36 02 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x0000023603F48B60, 16 bytes long.
Data: <@’ô 6 > 40 92 F4 03 36 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000023603F48CA0, 16 bytes long.
Data: < ’ô 6 > 18 92 F4 03 36 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000023603F48D90, 16 bytes long.
Data: <ð‘ô 6 > F0 91 F4 03 36 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000023603F434B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{298} normal block at 0x0000023603F48110, 16 bytes long.
Data: <¸/ô 6 > B8 2F F4 03 36 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000023603F44030, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{296} normal block at 0x0000023603F48DE0, 16 bytes long.
Data: < /ô 6 > 90 2F F4 03 36 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000023603F48C50, 16 bytes long.
Data: <h/ô 6 > 68 2F F4 03 36 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000023603F47FD0, 16 bytes long.
Data: <@/ô 6 > 40 2F F4 03 36 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000023603F48390, 16 bytes long.
Data: < /ô 6 > 18 2F F4 03 36 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000023603F48A20, 16 bytes long.
Data: <ð.ô 6 > F0 2E F4 03 36 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000023603F48930, 16 bytes long.
Data: <È.ô 6 > C8 2E F4 03 36 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000023603F44990, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{288} normal block at 0x0000023603F48430, 16 bytes long.
Data: < .ô 6 > A0 2E F4 03 36 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000023603F42EA0, 320 bytes long.
Data: <0„ô 6 Iô 6 > 30 84 F4 03 36 02 00 00 90 49 F4 03 36 02 00 00
{286} normal block at 0x0000023603F48160, 16 bytes long.
Data: <Бô 6 > D0 91 F4 03 36 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000023603F48AC0, 16 bytes long.
Data: <¨‘ô 6 > A8 91 F4 03 36 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000023603F44630, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{283} normal block at 0x0000023603F48520, 16 bytes long.
Data: < ‘ô 6 > 80 91 F4 03 36 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000023603F441B0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{281} normal block at 0x0000023603F48200, 16 bytes long.
Data: <È ô 6 > C8 90 F4 03 36 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000023603F48F20, 16 bytes long.
Data: <  ô 6 > A0 90 F4 03 36 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000023603F48C00, 16 bytes long.
Data: <x ô 6 > 78 90 F4 03 36 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000023603F48570, 16 bytes long.
Data: <P ô 6 > 50 90 F4 03 36 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000023603F48480, 16 bytes long.
Data: <( ô 6 > 28 90 F4 03 36 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000023603F48ED0, 16 bytes long.
Data: < ô 6 > 00 90 F4 03 36 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000023603F487F0, 16 bytes long.
Data: < 1ô 6 > A0 31 F4 03 36 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000023603F431A0, 40 bytes long.
Data: <ð‡ô 6 ` ô 6 > F0 87 F4 03 36 02 00 00 60 08 F4 03 36 02 00 00
{272} normal block at 0x0000023603F484D0, 16 bytes long.
Data: <à ô 6 > E0 8F F4 03 36 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000023603F48340, 16 bytes long.
Data: <¸ ô 6 > B8 8F F4 03 36 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000023603F43E50, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{269} normal block at 0x0000023603F48250, 16 bytes long.
Data: < ô 6 > 90 8F F4 03 36 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000023603F48F90, 992 bytes long.
Data: <P‚ô 6 P>ô 6 > 50 82 F4 03 36 02 00 00 50 3E F4 03 36 02 00 00
{104} normal block at 0x0000023603F43D90, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{103} normal block at 0x0000023603F3E620, 16 bytes long.
Data: <Ð3ô 6 > D0 33 F4 03 36 02 00 00 00 00 00 00 00 00 00 00
{102} normal block at 0x0000023603F433D0, 40 bytes long.
Data: < æó 6 =ô 6 > 20 E6 F3 03 36 02 00 00 90 3D F4 03 36 02 00 00
{81} normal block at 0x0000023603F3ECB0, 16 bytes long.
Data: < ê ëö > 80 EA 18 EB F6 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x0000023603F3E440, 16 bytes long.
Data: <@é ëö > 40 E9 18 EB F6 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x0000023603F3E940, 16 bytes long.
Data: <øW ëö > F8 57 15 EB F6 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x0000023603F3E800, 16 bytes long.
Data: <ØW ëö > D8 57 15 EB F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x0000023603F3E5D0, 16 bytes long.
Data: <P ëö > 50 04 15 EB F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x0000023603F3E710, 16 bytes long.
Data: <0 ëö > 30 04 15 EB F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x0000023603F3E4E0, 16 bytes long.
Data: <à ëö > E0 02 15 EB F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000023603F3E6C0, 16 bytes long.
Data: < ëö > 10 04 15 EB F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000023603F3EDA0, 16 bytes long.
Data: <p ëö > 70 04 15 EB F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000023603F3EB70, 16 bytes long.
Data: < À ëö > 18 C0 13 EB F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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