Task 38600544
| Name | MCL1_A28_A39_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1-3-6-RND8116_1 |
| Workunit | 31555241 |
| Created | 9 Apr 2026, 4:30:09 UTC |
| Sent | 9 Apr 2026, 4:30:13 UTC |
| Report deadline | 14 Apr 2026, 4:30:13 UTC |
| Received | 9 Apr 2026, 9:52:18 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 646098 |
| Run time | 4 hours 2 min 13 sec |
| CPU time | 3 hours 48 min 22 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 21,610.26 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 532.28 MB |
| Peak swap size | 8.17 GB |
| Peak disk usage | 2.92 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:31:39 (69064): wrapper (7.9.26016): starting
22:31:39 (69064): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A39_0.pdb
QB_A28_A39_0.xml
QB_A28_A39.inpcrd
QB_A28_A39_input.yaml
QB_A28_A39.pdb
QB_A28_A39.prmtop
QB_A28_A39_sys.xml
run.bat
run.sh
22:31:40 (69064): Library/usr/bin/tar.exe exited; CPU time 0.031250
22:31:40 (69064): 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\16\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\16\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.
23:50:34 (10200): wrapper (7.9.26016): starting
23:50:34 (10200): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\16\tmp already exists.
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
03:51:27 (10200): C:/Windows/system32/cmd.exe exited; CPU time 13702.078125
03:51:27 (10200): 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: 311359013 bytes.
Dumping objects ->
{1827} normal block at 0x0000014AE03D33F0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1816} normal block at 0x0000014AE03D3150, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1805} normal block at 0x0000014AE03D30E0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1794} normal block at 0x0000014AE03D32A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1783} normal block at 0x0000014AE03D3380, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1752} normal block at 0x0000014AE03C1910, 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) : {1739} normal block at 0x0000014AE03D9FF0, 8 bytes long.
Data: < 5 J > 00 00 35 E0 4A 01 00 00
{305} normal block at 0x0000014AE03D93C0, 8 bytes long.
Data: < = J > F0 A1 3D E0 4A 01 00 00
{296} normal block at 0x0000014AE03C5BD0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x0000014AE03D9370, 16 bytes long.
Data: < C= J > C8 43 3D E0 4A 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000014AE03D9320, 16 bytes long.
Data: < C= J > A0 43 3D E0 4A 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000014AE03D4D30, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x0000014AE03D9280, 16 bytes long.
Data: <xC= J > 78 43 3D E0 4A 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000014AE03D95F0, 16 bytes long.
Data: <PC= J > 50 43 3D E0 4A 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000014AE03D9230, 16 bytes long.
Data: <(C= J > 28 43 3D E0 4A 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000014AE03DA180, 16 bytes long.
Data: < C= J > 00 43 3D E0 4A 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000014AE03D31C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x0000014AE03D9960, 16 bytes long.
Data: < E= J > D8 45 3D E0 4A 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000014AE03D5030, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x0000014AE03DA130, 16 bytes long.
Data: < E= J > B0 45 3D E0 4A 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000014AE03D9820, 16 bytes long.
Data: < E= J > 88 45 3D E0 4A 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000014AE03D9DC0, 16 bytes long.
Data: <`E= J > 60 45 3D E0 4A 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000014AE03DA0E0, 16 bytes long.
Data: <8E= J > 38 45 3D E0 4A 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000014AE03D9D70, 16 bytes long.
Data: < E= J > 10 45 3D E0 4A 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000014AE03D99B0, 16 bytes long.
Data: < D= J > E8 44 3D E0 4A 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000014AE03D53F0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x0000014AE03DA090, 16 bytes long.
Data: < D= J > C0 44 3D E0 4A 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000014AE03D44C0, 320 bytes long.
Data: < = J S= J > 90 A0 3D E0 4A 01 00 00 F0 53 3D E0 4A 01 00 00
{275} normal block at 0x0000014AE03D9D20, 16 bytes long.
Data: < B= J > E0 42 3D E0 4A 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000014AE03D9870, 16 bytes long.
Data: < B= J > B8 42 3D E0 4A 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000014AE03D4EB0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x0000014AE03D9CD0, 16 bytes long.
Data: < B= J > 90 42 3D E0 4A 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000014AE03D4CD0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x0000014AE03D92D0, 16 bytes long.
Data: < A= J > D8 41 3D E0 4A 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000014AE03D98C0, 16 bytes long.
Data: < A= J > B0 41 3D E0 4A 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000014AE03D9E10, 16 bytes long.
Data: < A= J > 88 41 3D E0 4A 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000014AE03DA040, 16 bytes long.
Data: <`A= J > 60 41 3D E0 4A 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000014AE03D9C30, 16 bytes long.
Data: <8A= J > 38 41 3D E0 4A 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000014AE03D97D0, 16 bytes long.
Data: < A= J > 10 41 3D E0 4A 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000014AE03D9F50, 16 bytes long.
Data: <02= J > 30 32 3D E0 4A 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000014AE03D3230, 40 bytes long.
Data: <P = J < J > 50 9F 3D E0 4A 01 00 00 10 19 3C E0 4A 01 00 00
{261} normal block at 0x0000014AE03D9A50, 16 bytes long.
Data: < @= J > F0 40 3D E0 4A 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000014AE03D9550, 16 bytes long.
Data: < @= J > C8 40 3D E0 4A 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000014AE03D5390, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x0000014AE03D94B0, 16 bytes long.
Data: < @= J > A0 40 3D E0 4A 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000014AE03D40A0, 992 bytes long.
Data: < = J S= J > B0 94 3D E0 4A 01 00 00 90 53 3D E0 4A 01 00 00
{93} normal block at 0x0000014AE03D52D0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x0000014AE03CDD00, 16 bytes long.
Data: <`4= J > 60 34 3D E0 4A 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000014AE03D3460, 40 bytes long.
Data: < < J R= J > 00 DD 3C E0 4A 01 00 00 D0 52 3D E0 4A 01 00 00
{70} normal block at 0x0000014AE03CDCB0, 16 bytes long.
Data: < v > 80 EA C9 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000014AE03CE6B0, 16 bytes long.
Data: <@ v > 40 E9 C9 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000014AE03CDDA0, 16 bytes long.
Data: < W v > F8 57 C6 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000014AE03CEA20, 16 bytes long.
Data: < W v > D8 57 C6 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000014AE03CE430, 16 bytes long.
Data: <P v > 50 04 C6 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000014AE03CE390, 16 bytes long.
Data: <0 v > 30 04 C6 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000014AE03CE110, 16 bytes long.
Data: < v > E0 02 C6 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000014AE03CEC00, 16 bytes long.
Data: < v > 10 04 C6 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000014AE03CE660, 16 bytes long.
Data: <p v > 70 04 C6 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000014AE03CE340, 16 bytes long.
Data: < v > 18 C0 C4 76 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra