Task 38627822
| Name | MCL1_RE_A33_A03_r0_3-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-1-6-RND6101_0 |
| Workunit | 31577613 |
| Created | 24 Apr 2026, 13:32:31 UTC |
| Sent | 24 Apr 2026, 13:32:37 UTC |
| Report deadline | 29 Apr 2026, 13:32:37 UTC |
| Received | 25 Apr 2026, 10:41:10 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 163955 |
| Run time | 2 hours 1 min 59 sec |
| CPU time | 2 hours 0 min 5 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 15,720.45 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 512.08 MB |
| Peak swap size | 8.11 GB |
| Peak disk usage | 2.92 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
10:39:24 (36260): wrapper (7.9.26016): starting
10:39:24 (36260): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A03_0.pdb
QB_A33_A03_0.xml
QB_A33_A03.inpcrd
QB_A33_A03_input.yaml
QB_A33_A03.pdb
QB_A33_A03.prmtop
QB_A33_A03_sys.xml
run.bat
run.sh
10:39:25 (36260): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:39:25 (36260): 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 'G:\PROGRAM1\BOINC\DATA\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 'G:\PROGRAM1\BOINC\DATA\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
12:40:52 (36260): C:/Windows/system32/cmd.exe exited; CPU time 7205.703125
12:40:52 (36260): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 125249457 bytes.
Dumping objects ->
{3835280} normal block at 0x0000029529CFD030, 48 bytes long.
Data: <PATH=G:\PROGRAM1> 50 41 54 48 3D 47 3A 5C 50 52 4F 47 52 41 4D 31
{3835269} normal block at 0x0000029529CFD7A0, 48 bytes long.
Data: <HOME=G:\PROGRAM1> 48 4F 4D 45 3D 47 3A 5C 50 52 4F 47 52 41 4D 31
{3835258} normal block at 0x0000029527FA5590, 48 bytes long.
Data: <TMP=G:\PROGRAM1\> 54 4D 50 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 5C
{3835247} normal block at 0x0000029527FA5520, 48 bytes long.
Data: <TEMP=G:\PROGRAM1> 54 45 4D 50 3D 47 3A 5C 50 52 4F 47 52 41 4D 31
{3835236} normal block at 0x0000029527FA51A0, 48 bytes long.
Data: <TMPDIR=G:\PROGRA> 54 4D 50 44 49 52 3D 47 3A 5C 50 52 4F 47 52 41
{3835205} normal block at 0x0000029529D470E0, 64 bytes long.
Data: <PATH=G:\PROGRAM1> 50 41 54 48 3D 47 3A 5C 50 52 4F 47 52 41 4D 31
{3835194} normal block at 0x0000029529D5F210, 102 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) : {3835191} normal block at 0x0000029527F9DB40, 8 bytes long.
Data: < ð'• > 00 00 F0 27 95 02 00 00
{3834568} normal block at 0x0000029529D5F4D0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833963} normal block at 0x0000029527F9DCD0, 8 bytes long.
Data: < EÝ)• > 80 45 DD 29 95 02 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000029527F91290, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000029527F91F10, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x0000029527FA6A30, 16 bytes long.
Data: <hnú'• > 68 6E FA 27 95 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000029527FA61C0, 16 bytes long.
Data: <@nú'• > 40 6E FA 27 95 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000029527F9FAB0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x0000029527FA6440, 16 bytes long.
Data: < nú'• > 18 6E FA 27 95 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000029527FA6620, 16 bytes long.
Data: <ðmú'• > F0 6D FA 27 95 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000029527FA63F0, 16 bytes long.
Data: <Èmú'• > C8 6D FA 27 95 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000029527FA5D60, 16 bytes long.
Data: < mú'• > A0 6D FA 27 95 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000029527FA4F70, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x0000029527FA5C20, 16 bytes long.
Data: <Øôø'• > D8 F4 F8 27 95 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000029527FA0170, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x0000029527FA6580, 16 bytes long.
Data: <°ôø'• > B0 F4 F8 27 95 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000029527FA63A0, 16 bytes long.
Data: < ôø'• > 88 F4 F8 27 95 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000029527FA6080, 16 bytes long.
Data: <`ôø'• > 60 F4 F8 27 95 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000029527FA6350, 16 bytes long.
Data: <8ôø'• > 38 F4 F8 27 95 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000029527FA67B0, 16 bytes long.
Data: < ôø'• > 10 F4 F8 27 95 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000029527FA6A80, 16 bytes long.
Data: <èóø'• > E8 F3 F8 27 95 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000029527F9FA50, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x0000029527FA64E0, 16 bytes long.
Data: <Àóø'• > C0 F3 F8 27 95 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000029527F8F3C0, 320 bytes long.
Data: <àdú'• Púù'• > E0 64 FA 27 95 02 00 00 50 FA F9 27 95 02 00 00
{277} normal block at 0x0000029527FA6850, 16 bytes long.
Data: < mú'• > 80 6D FA 27 95 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000029527FA5FE0, 16 bytes long.
Data: <Xmú'• > 58 6D FA 27 95 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000029527F9F990, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x0000029527FA5BD0, 16 bytes long.
Data: <0mú'• > 30 6D FA 27 95 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000029527FA0410, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x0000029527FA6120, 16 bytes long.
Data: <xlú'• > 78 6C FA 27 95 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000029527FA6210, 16 bytes long.
Data: <Plú'• > 50 6C FA 27 95 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000029527FA6530, 16 bytes long.
Data: <(lú'• > 28 6C FA 27 95 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000029527FA68F0, 16 bytes long.
Data: < lú'• > 00 6C FA 27 95 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000029527FA6300, 16 bytes long.
Data: <Økú'• > D8 6B FA 27 95 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000029527FA5E00, 16 bytes long.
Data: <°kú'• > B0 6B FA 27 95 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000029527FA69E0, 16 bytes long.
Data: < Rú'• > 10 52 FA 27 95 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000029527FA5210, 40 bytes long.
Data: <àiú'• àpÔ)• > E0 69 FA 27 95 02 00 00 E0 70 D4 29 95 02 00 00
{263} normal block at 0x0000029527FA6030, 16 bytes long.
Data: < kú'• > 90 6B FA 27 95 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000029527FA68A0, 16 bytes long.
Data: <hkú'• > 68 6B FA 27 95 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000029527FA00B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x0000029527FA5D10, 16 bytes long.
Data: <@kú'• > 40 6B FA 27 95 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000029527FA6B40, 992 bytes long.
Data: < ]ú'• ° ú'• > 10 5D FA 27 95 02 00 00 B0 00 FA 27 95 02 00 00
{95} normal block at 0x0000029527F9F810, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x0000029527F9DEB0, 16 bytes long.
Data: < ú'• > 10 10 FA 27 95 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x0000029527FA1010, 40 bytes long.
Data: <°Þù'• øù'• > B0 DE F9 27 95 02 00 00 10 F8 F9 27 95 02 00 00
{72} normal block at 0x0000029527F9DC80, 16 bytes long.
Data: < êÀµö > 80 EA C0 B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000029527F9E360, 16 bytes long.
Data: <@éÀµö > 40 E9 C0 B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000029527F9D5F0, 16 bytes long.
Data: <øW½µö > F8 57 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000029527F9D5A0, 16 bytes long.
Data: <ØW½µö > D8 57 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000029527F9DD70, 16 bytes long.
Data: <P ½µö > 50 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000029527F9DAF0, 16 bytes long.
Data: <0 ½µö > 30 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000029527F9D690, 16 bytes long.
Data: <à ½µö > E0 02 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000029527F9DE60, 16 bytes long.
Data: < ½µö > 10 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000029527F9DFF0, 16 bytes long.
Data: <p ½µö > 70 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000029527F9E310, 16 bytes long.
Data: < À»µö > 18 C0 BB B5 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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