Task 38640909
| Name | JNK1_RE_A01_A07_r0_3-QUICO_ATM_OpenFF23_NAGL_JNK1_RE-5-6-RND4573_0 |
| Workunit | 31588192 |
| Created | 2 May 2026, 1:25:15 UTC |
| Sent | 2 May 2026, 1:25:29 UTC |
| Report deadline | 7 May 2026, 1:25:29 UTC |
| Received | 2 May 2026, 12:40:59 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 642492 |
| Run time | 3 hours 4 min 19 sec |
| CPU time | 2 hours 39 min 13 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 46,388.11 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 717.04 MB |
| Peak swap size | 8.48 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:36:58 (11388): wrapper (7.9.26016): starting
11:36:58 (11388): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A07_0.pdb
QB_A01_A07_0.xml
QB_A01_A07.inpcrd
QB_A01_A07_input.yaml
QB_A01_A07.pdb
QB_A01_A07.prmtop
QB_A01_A07_sys.xml
run.bat
run.sh
11:36:59 (11388): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:36:59 (11388): 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\3\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\3\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
14:40:37 (11388): C:/Windows/system32/cmd.exe exited; CPU time 9553.218750
14:40:37 (11388): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 163760905 bytes.
Dumping objects ->
{3835298} normal block at 0x000002246C7D4670, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835287} normal block at 0x000002246AAC4FD0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835276} normal block at 0x000002246AAC5350, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835265} normal block at 0x000002246AAC4F60, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835254} normal block at 0x000002246AAC5660, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835223} normal block at 0x000002246C77C100, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835212} normal block at 0x000002246AAB0570, 235 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) : {3835209} normal block at 0x000002246AABE260, 8 bytes long.
Data: < õj$ > 00 00 F5 6A 24 02 00 00
{3834587} normal block at 0x000002246C62E7D0, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x000002246AABDEA0, 8 bytes long.
Data: <PÙªj$ > 50 D9 AA 6A 24 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002246AAB0D40, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002246AAB1F50, 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 0x000002246AAC5E90, 16 bytes long.
Data: <Xn¬j$ > 58 6E AC 6A 24 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002246AAC5CB0, 16 bytes long.
Data: <0n¬j$ > 30 6E AC 6A 24 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002246AAC1AD0, 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 0x000002246AAC6070, 16 bytes long.
Data: < n¬j$ > 08 6E AC 6A 24 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002246AAC60C0, 16 bytes long.
Data: <àm¬j$ > E0 6D AC 6A 24 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002246AAC68E0, 16 bytes long.
Data: <¸m¬j$ > B8 6D AC 6A 24 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002246AAC66B0, 16 bytes long.
Data: < m¬j$ > 90 6D AC 6A 24 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002246AAC5430, 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 0x000002246AAC6390, 16 bytes long.
Data: <¨ôªj$ > A8 F4 AA 6A 24 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002246AAC1DD0, 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 0x000002246AAC64D0, 16 bytes long.
Data: < ôªj$ > 80 F4 AA 6A 24 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002246AAC67F0, 16 bytes long.
Data: <Xôªj$ > 58 F4 AA 6A 24 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002246AAC5DF0, 16 bytes long.
Data: <0ôªj$ > 30 F4 AA 6A 24 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002246AAC6890, 16 bytes long.
Data: < ôªj$ > 08 F4 AA 6A 24 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002246AAC6840, 16 bytes long.
Data: <àóªj$ > E0 F3 AA 6A 24 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002246AAC5C60, 16 bytes long.
Data: <¸óªj$ > B8 F3 AA 6A 24 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002246AAC16B0, 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 0x000002246AAC6430, 16 bytes long.
Data: < óªj$ > 90 F3 AA 6A 24 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002246AAAF390, 320 bytes long.
Data: <0d¬j$ ° ¬j$ > 30 64 AC 6A 24 02 00 00 B0 16 AC 6A 24 02 00 00
{275} normal block at 0x000002246AAC6610, 16 bytes long.
Data: <pm¬j$ > 70 6D AC 6A 24 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002246AAC5BC0, 16 bytes long.
Data: <Hm¬j$ > 48 6D AC 6A 24 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002246AAC1A10, 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 0x000002246AAC6110, 16 bytes long.
Data: < m¬j$ > 20 6D AC 6A 24 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002246AAC19B0, 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 0x000002246AAC6480, 16 bytes long.
Data: <hl¬j$ > 68 6C AC 6A 24 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002246AAC6750, 16 bytes long.
Data: <@l¬j$ > 40 6C AC 6A 24 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002246AAC62F0, 16 bytes long.
Data: < l¬j$ > 18 6C AC 6A 24 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002246AAC6520, 16 bytes long.
Data: <ðk¬j$ > F0 6B AC 6A 24 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002246AAC62A0, 16 bytes long.
Data: <Èk¬j$ > C8 6B AC 6A 24 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002246AAC6980, 16 bytes long.
Data: < k¬j$ > A0 6B AC 6A 24 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002246AAC6570, 16 bytes long.
Data: < T¬j$ > A0 54 AC 6A 24 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002246AAC54A0, 40 bytes long.
Data: <pe¬j$ Áwl$ > 70 65 AC 6A 24 02 00 00 00 C1 77 6C 24 02 00 00
{261} normal block at 0x000002246AAC5D00, 16 bytes long.
Data: < k¬j$ > 80 6B AC 6A 24 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002246AAC67A0, 16 bytes long.
Data: <Xk¬j$ > 58 6B AC 6A 24 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002246AAC1B30, 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 0x000002246AAC5B70, 16 bytes long.
Data: <0k¬j$ > 30 6B AC 6A 24 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002246AAC6B30, 992 bytes long.
Data: <p[¬j$ 0 ¬j$ > 70 5B AC 6A 24 02 00 00 30 1B AC 6A 24 02 00 00
{93} normal block at 0x000002246AAC1C50, 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 0x000002246AABDCC0, 16 bytes long.
Data: < ðªj$ > 20 F0 AA 6A 24 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000002246AAAF020, 40 bytes long.
Data: <ÀÜ«j$ P ¬j$ > C0 DC AB 6A 24 02 00 00 50 1C AC 6A 24 02 00 00
{70} normal block at 0x000002246AABDA90, 16 bytes long.
Data: < êÆéö > 80 EA C6 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002246AABDA40, 16 bytes long.
Data: <@éÆéö > 40 E9 C6 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002246AABD860, 16 bytes long.
Data: <øWÃéö > F8 57 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002246AABD810, 16 bytes long.
Data: <ØWÃéö > D8 57 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002246AABDBD0, 16 bytes long.
Data: <P Ãéö > 50 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002246AABD3B0, 16 bytes long.
Data: <0 Ãéö > 30 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002246AABD9F0, 16 bytes long.
Data: <à Ãéö > E0 02 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002246AABDE50, 16 bytes long.
Data: < Ãéö > 10 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002246AABD360, 16 bytes long.
Data: <p Ãéö > 70 04 C3 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002246AABDD10, 16 bytes long.
Data: < ÀÁéö > 18 C0 C1 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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