Task 38627043
| Name | JNK1_RE_A18_A12_r0_5-QUICO_ATM_OpenFF23_NAGL_JNK1_RE-0-6-RND0105_0 |
| Workunit | 31577083 |
| Created | 24 Apr 2026, 10:41:33 UTC |
| Sent | 24 Apr 2026, 10:52:41 UTC |
| Report deadline | 29 Apr 2026, 10:52:41 UTC |
| Received | 24 Apr 2026, 17:44:59 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 644444 |
| Run time | 6 hours 51 min 13 sec |
| CPU time | 6 hours 40 min 32 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,854.18 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 708.94 MB |
| Peak swap size | 5.37 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:53:44 (18396): wrapper (7.9.26016): starting
12:53:44 (18396): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A12_0.pdb
QB_A18_A12_0.xml
QB_A18_A12.inpcrd
QB_A18_A12_input.yaml
QB_A18_A12.pdb
QB_A18_A12.prmtop
QB_A18_A12_sys.xml
run.bat
run.sh
12:53:45 (18396): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:53:45 (18396): 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\14\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\14\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
19:44:27 (18396): C:/Windows/system32/cmd.exe exited; CPU time 24032.187500
19:44:27 (18396): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 513933717 bytes.
Dumping objects ->
{3835297} normal block at 0x0000026E10631330, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835286} normal block at 0x0000026E10631480, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835275} normal block at 0x0000026E10630990, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835264} normal block at 0x0000026E106314F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835253} normal block at 0x0000026E10630B50, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835222} normal block at 0x0000026E10758640, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835211} normal block at 0x0000026E0EB47F40, 140 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) : {3835208} normal block at 0x0000026E0EAF1240, 8 bytes long.
Data: < ô n > 00 00 F4 0E 6E 02 00 00
{3834581} normal block at 0x0000026E0EB48830, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833966} normal block at 0x0000026E0EAF1060, 8 bytes long.
Data: <P. n > 50 2E 7F 10 6E 02 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000026E0EADDE90, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000026E0EAD9DD0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x0000026E0EAF0FC0, 16 bytes long.
Data: <H ¯ n > 48 19 AF 0E 6E 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000026E0EAF1470, 16 bytes long.
Data: < ¯ n > 20 19 AF 0E 6E 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000026E0EAE9AD0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x0000026E0EAF07A0, 16 bytes long.
Data: <ø ¯ n > F8 18 AF 0E 6E 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000026E0EAF0F70, 16 bytes long.
Data: <Ð ¯ n > D0 18 AF 0E 6E 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000026E0EAF0ED0, 16 bytes long.
Data: <¨ ¯ n > A8 18 AF 0E 6E 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000026E0EAF0E80, 16 bytes long.
Data: < ¯ n > 80 18 AF 0E 6E 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000026E0EAEC720, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x0000026E0EAF0A20, 16 bytes long.
Data: <HÀ® n > 48 C0 AE 0E 6E 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000026E0EAEA430, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x0000026E0EAF11A0, 16 bytes long.
Data: < À® n > 20 C0 AE 0E 6E 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000026E0EAF10B0, 16 bytes long.
Data: <ø¿® n > F8 BF AE 0E 6E 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000026E0EAF0A70, 16 bytes long.
Data: <п® n > D0 BF AE 0E 6E 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000026E0EAF0750, 16 bytes long.
Data: <¨¿® n > A8 BF AE 0E 6E 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000026E0EAF0E30, 16 bytes long.
Data: < ¿® n > 80 BF AE 0E 6E 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000026E0EAF0DE0, 16 bytes long.
Data: <X¿® n > 58 BF AE 0E 6E 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000026E0EAEA370, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x0000026E0EAF0D40, 16 bytes long.
Data: <0¿® n > 30 BF AE 0E 6E 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000026E0EAEBF30, 320 bytes long.
Data: <@ ¯ n p£® n > 40 0D AF 0E 6E 02 00 00 70 A3 AE 0E 6E 02 00 00
{276} normal block at 0x0000026E0EAF0700, 16 bytes long.
Data: <` ¯ n > 60 18 AF 0E 6E 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000026E0EAF0CA0, 16 bytes long.
Data: <8 ¯ n > 38 18 AF 0E 6E 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000026E0EAE9A70, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x0000026E0EAF15B0, 16 bytes long.
Data: < ¯ n > 10 18 AF 0E 6E 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000026E0EAE9A10, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x0000026E0EAF0F20, 16 bytes long.
Data: <X ¯ n > 58 17 AF 0E 6E 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000026E0EAF1010, 16 bytes long.
Data: <0 ¯ n > 30 17 AF 0E 6E 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000026E0EAF0D90, 16 bytes long.
Data: < ¯ n > 08 17 AF 0E 6E 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000026E0EAF0980, 16 bytes long.
Data: <à ¯ n > E0 16 AF 0E 6E 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000026E0EAF1510, 16 bytes long.
Data: <¸ ¯ n > B8 16 AF 0E 6E 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000026E0EAF0C50, 16 bytes long.
Data: < ¯ n > 90 16 AF 0E 6E 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000026E0EAF12E0, 16 bytes long.
Data: < Ç® n > 90 C7 AE 0E 6E 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000026E0EAEC790, 40 bytes long.
Data: <à ¯ n @†u n > E0 12 AF 0E 6E 02 00 00 40 86 75 10 6E 02 00 00
{262} normal block at 0x0000026E0EAF0C00, 16 bytes long.
Data: <p ¯ n > 70 16 AF 0E 6E 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000026E0EAF1290, 16 bytes long.
Data: <H ¯ n > 48 16 AF 0E 6E 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000026E0EAE9E30, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x0000026E0EAF0BB0, 16 bytes long.
Data: < ¯ n > 20 16 AF 0E 6E 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000026E0EAF1620, 992 bytes long.
Data: <° ¯ n 0ž® n > B0 0B AF 0E 6E 02 00 00 30 9E AE 0E 6E 02 00 00
{94} normal block at 0x0000026E0EAE98F0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x0000026E0EADB930, 16 bytes long.
Data: <@Æ® n > 40 C6 AE 0E 6E 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x0000026E0EAEC640, 40 bytes long.
Data: <0¹­ n ð ® n > 30 B9 AD 0E 6E 02 00 00 F0 98 AE 0E 6E 02 00 00
{71} normal block at 0x0000026E0EADBF20, 16 bytes long.
Data: < êЭö > 80 EA D0 AD F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000026E0EADB840, 16 bytes long.
Data: <@éЭö > 40 E9 D0 AD F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000026E0EADBED0, 16 bytes long.
Data: <øWÍ­ö > F8 57 CD AD F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000026E0EADBA20, 16 bytes long.
Data: <ØWÍ­ö > D8 57 CD AD F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000026E0EADB480, 16 bytes long.
Data: <P Í­ö > 50 04 CD AD F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000026E0EADB7F0, 16 bytes long.
Data: <0 Í­ö > 30 04 CD AD F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000026E0EADBCF0, 16 bytes long.
Data: <à Í­ö > E0 02 CD AD F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000026E0EADBE80, 16 bytes long.
Data: < Í­ö > 10 04 CD AD F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000026E0EADB890, 16 bytes long.
Data: <p Í­ö > 70 04 CD AD F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000026E0EADB7A0, 16 bytes long.
Data: < ÀË­ö > 18 C0 CB AD F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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