Task 38624894
| Name | PTP1B_A08_A06_r0_3-QUICO_ATM_OpenFF23_NAGL_PTP1B-0-6-RND8661_1 |
| Workunit | 31575028 |
| Created | 23 Apr 2026, 8:44:08 UTC |
| Sent | 23 Apr 2026, 8:44:10 UTC |
| Report deadline | 28 Apr 2026, 8:44:10 UTC |
| Received | 23 Apr 2026, 22:49:44 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 593616 |
| Run time | 3 hours 10 min |
| CPU time | 3 hours 4 min 48 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,505.83 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 582.84 MB |
| Peak swap size | 6.71 GB |
| Peak disk usage | 2.94 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
04:39:57 (54932): wrapper (7.9.26016): starting
04:39:57 (54932): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A06_0.pdb
QB_A08_A06_0.xml
QB_A08_A06.inpcrd
QB_A08_A06_input.yaml
QB_A08_A06.pdb
QB_A08_A06.prmtop
QB_A08_A06_sys.xml
run.bat
run.sh
04:39:58 (54932): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:39:58 (54932): 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:\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 'D:\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
07:49:15 (54932): C:/Windows/system32/cmd.exe exited; CPU time 11088.421875
07:49:15 (54932): 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: 186451573 bytes.
Dumping objects ->
{3835325} normal block at 0x000001BDAC2B0C30, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835314} normal block at 0x000001BDAC2B0AE0, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835303} normal block at 0x000001BDAC2B08B0, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835292} normal block at 0x000001BDAC2B15D0, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835281} normal block at 0x000001BDAC2B0FB0, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{3835250} normal block at 0x000001BDAC3A4C20, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835237} normal block at 0x000001BDAA32E410, 8 bytes long.
Data: < yª½ > 00 00 79 AA BD 01 00 00
{3834073} normal block at 0x000001BDAA32E730, 8 bytes long.
Data: < Ý1ª½ > 90 DD 31 AA BD 01 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001BDAA321460, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001BDAA322B40, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{300} normal block at 0x000001BDAA336CD0, 16 bytes long.
Data: <¸u3ª½ > B8 75 33 AA BD 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001BDAA336A50, 16 bytes long.
Data: < u3ª½ > 90 75 33 AA BD 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001BDAA3310A0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{297} normal block at 0x000001BDAA336410, 16 bytes long.
Data: <hu3ª½ > 68 75 33 AA BD 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001BDAA336870, 16 bytes long.
Data: <@u3ª½ > 40 75 33 AA BD 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001BDAA336D20, 16 bytes long.
Data: < u3ª½ > 18 75 33 AA BD 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001BDAA336E60, 16 bytes long.
Data: < t3ª½ > F0 74 33 AA BD 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001BDAA3326F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{292} normal block at 0x000001BDAA337040, 16 bytes long.
Data: <( 2ª½ > 28 0E 32 AA BD 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001BDAA330740, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x000001BDAA336640, 16 bytes long.
Data: < 2ª½ > 00 0E 32 AA BD 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001BDAA336550, 16 bytes long.
Data: <Ø 2ª½ > D8 0D 32 AA BD 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001BDAA336500, 16 bytes long.
Data: <° 2ª½ > B0 0D 32 AA BD 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001BDAA336A00, 16 bytes long.
Data: < 2ª½ > 88 0D 32 AA BD 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001BDAA3364B0, 16 bytes long.
Data: <` 2ª½ > 60 0D 32 AA BD 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001BDAA336820, 16 bytes long.
Data: <8 2ª½ > 38 0D 32 AA BD 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001BDAA330680, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x000001BDAA3363C0, 16 bytes long.
Data: < 2ª½ > 10 0D 32 AA BD 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001BDAA320D10, 320 bytes long.
Data: <Àc3ª½ 3ª½ > C0 63 33 AA BD 01 00 00 80 06 33 AA BD 01 00 00
{280} normal block at 0x000001BDAA3365F0, 16 bytes long.
Data: <Ðt3ª½ > D0 74 33 AA BD 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001BDAA336FF0, 16 bytes long.
Data: <¨t3ª½ > A8 74 33 AA BD 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001BDAA330260, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{277} normal block at 0x000001BDAA336F00, 16 bytes long.
Data: < t3ª½ > 80 74 33 AA BD 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001BDAA3309E0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{275} normal block at 0x000001BDAA336370, 16 bytes long.
Data: <Ès3ª½ > C8 73 33 AA BD 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001BDAA336C30, 16 bytes long.
Data: < s3ª½ > A0 73 33 AA BD 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001BDAA336960, 16 bytes long.
Data: <xs3ª½ > 78 73 33 AA BD 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001BDAA336AF0, 16 bytes long.
Data: <Ps3ª½ > 50 73 33 AA BD 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001BDAA336320, 16 bytes long.
Data: <(s3ª½ > 28 73 33 AA BD 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001BDAA336780, 16 bytes long.
Data: < s3ª½ > 00 73 33 AA BD 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001BDAA336DC0, 16 bytes long.
Data: < #3ª½ > E0 23 33 AA BD 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001BDAA3323E0, 40 bytes long.
Data: <Àm3ª½ L:¬½ > C0 6D 33 AA BD 01 00 00 20 4C 3A AC BD 01 00 00
{266} normal block at 0x000001BDAA3362D0, 16 bytes long.
Data: < r3ª½ > E0 72 33 AA BD 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001BDAA3370E0, 16 bytes long.
Data: <¸r3ª½ > B8 72 33 AA BD 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001BDAA330CE0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{263} normal block at 0x000001BDAA3366E0, 16 bytes long.
Data: < r3ª½ > 90 72 33 AA BD 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001BDAA337290, 992 bytes long.
Data: < f3ª½ 3ª½ > E0 66 33 AA BD 01 00 00 E0 0C 33 AA BD 01 00 00
{98} normal block at 0x000001BDAA330C20, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x000001BDAA32E3C0, 16 bytes long.
Data: < &3ª½ > 80 26 33 AA BD 01 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x000001BDAA332680, 40 bytes long.
Data: <À 2ª½ 3ª½ > C0 E3 32 AA BD 01 00 00 20 0C 33 AA BD 01 00 00
{73} normal block at 0x000001BDAA32DBA0, 16 bytes long.
Data: < j > 80 EA EC 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001BDAA32E460, 16 bytes long.
Data: <@ j > 40 E9 EC 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001BDAA32E1E0, 16 bytes long.
Data: < W j > F8 57 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001BDAA32E320, 16 bytes long.
Data: <ØW j > D8 57 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001BDAA32DB50, 16 bytes long.
Data: <P j > 50 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001BDAA32DF10, 16 bytes long.
Data: <0 j > 30 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001BDAA32DFB0, 16 bytes long.
Data: < j > E0 02 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001BDAA32E5F0, 16 bytes long.
Data: < j > 10 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001BDAA32E230, 16 bytes long.
Data: <p j > 70 04 E9 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001BDAA32DB00, 16 bytes long.
Data: < À j > 18 C0 E7 6A F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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