Task 38608276
| Name | CDK2_A06_A11_r0_4-QUICO_ATM_OpenFF_CDK2-2-6-RND3624_0 |
| Workunit | 31561684 |
| Created | 14 Apr 2026, 15:19:26 UTC |
| Sent | 14 Apr 2026, 15:39:52 UTC |
| Report deadline | 19 Apr 2026, 15:39:52 UTC |
| Received | 14 Apr 2026, 22:03:43 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 617833 |
| Run time | 5 hours 53 min 15 sec |
| CPU time | 5 hours 53 min 15 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 23,710.68 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 792.71 MB |
| Peak swap size | 7.02 GB |
| Peak disk usage | 3.77 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:16:13 (4300): wrapper (7.9.26016): starting
18:16:13 (4300): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A11_0.pdb
QB_A06_A11_0.xml
QB_A06_A11.inpcrd
QB_A06_A11_input.yaml
QB_A06_A11.pdb
QB_A06_A11.prmtop
QB_A06_A11_sys.xml
run.bat
run.sh
18:16:15 (4300): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:16:15 (4300): 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 'F:\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 'F:\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
00:03:23 (4300): C:/Windows/system32/cmd.exe exited; CPU time 21195.171875
00:03:23 (4300): 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: 473254721 bytes.
Dumping objects ->
{3835275} normal block at 0x000001F5B7A53F90, 48 bytes long.
Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44
{3835264} normal block at 0x000001F5B7A53E40, 48 bytes long.
Data: <HOME=F:\ProgramD> 48 4F 4D 45 3D 46 3A 5C 50 72 6F 67 72 61 6D 44
{3835253} normal block at 0x000001F5B7A547E0, 48 bytes long.
Data: <TMP=F:\ProgramDa> 54 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835242} normal block at 0x000001F5B7A53EB0, 48 bytes long.
Data: <TEMP=F:\ProgramD> 54 45 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44
{3835231} normal block at 0x000001F5B7A54770, 48 bytes long.
Data: <TMPDIR=F:\Progra> 54 4D 50 44 49 52 3D 46 3A 5C 50 72 6F 67 72 61
{3835200} normal block at 0x000001F5B7B0DCC0, 64 bytes long.
Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835187} normal block at 0x000001F5B7A58690, 8 bytes long.
Data: < Ÿ·õ > 00 00 9F B7 F5 01 00 00
{3833961} normal block at 0x000001F5B7A58A50, 8 bytes long.
Data: <ÀÂt¹õ > C0 C2 74 B9 F5 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001F5B7A514F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001F5B7A37E10, 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 0x000001F5B7A55090, 16 bytes long.
Data: < <¥·õ > 18 3C A5 B7 F5 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001F5B7A55AE0, 16 bytes long.
Data: <ð;¥·õ > F0 3B A5 B7 F5 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001F5B7A52D10, 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 0x000001F5B7A55BD0, 16 bytes long.
Data: <È;¥·õ > C8 3B A5 B7 F5 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001F5B7A55400, 16 bytes long.
Data: < ;¥·õ > A0 3B A5 B7 F5 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F5B7A55770, 16 bytes long.
Data: <x;¥·õ > 78 3B A5 B7 F5 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F5B7A55040, 16 bytes long.
Data: <P;¥·õ > 50 3B A5 B7 F5 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F5B7A54B60, 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 0x000001F5B7A558B0, 16 bytes long.
Data: <8q£·õ > 38 71 A3 B7 F5 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F5B7A53010, 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 0x000001F5B7A55A40, 16 bytes long.
Data: < q£·õ > 10 71 A3 B7 F5 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F5B7A55590, 16 bytes long.
Data: <èp£·õ > E8 70 A3 B7 F5 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F5B7A554F0, 16 bytes long.
Data: <Àp£·õ > C0 70 A3 B7 F5 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F5B7A550E0, 16 bytes long.
Data: < p£·õ > 98 70 A3 B7 F5 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F5B7A55A90, 16 bytes long.
Data: <pp£·õ > 70 70 A3 B7 F5 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F5B7A54FF0, 16 bytes long.
Data: <Hp£·õ > 48 70 A3 B7 F5 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F5B7A52EF0, 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 0x000001F5B7A55630, 16 bytes long.
Data: < p£·õ > 20 70 A3 B7 F5 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F5B7A37020, 320 bytes long.
Data: <0V¥·õ ð.¥·õ > 30 56 A5 B7 F5 01 00 00 F0 2E A5 B7 F5 01 00 00
{276} normal block at 0x000001F5B7A55900, 16 bytes long.
Data: <0;¥·õ > 30 3B A5 B7 F5 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F5B7A54D70, 16 bytes long.
Data: < ;¥·õ > 08 3B A5 B7 F5 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F5B7A52BF0, 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 0x000001F5B7A55270, 16 bytes long.
Data: <à:¥·õ > E0 3A A5 B7 F5 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F5B7A52B90, 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 0x000001F5B7A553B0, 16 bytes long.
Data: <(:¥·õ > 28 3A A5 B7 F5 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F5B7A55360, 16 bytes long.
Data: < :¥·õ > 00 3A A5 B7 F5 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F5B7A35F00, 16 bytes long.
Data: <Ø9¥·õ > D8 39 A5 B7 F5 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F5B7A58C80, 16 bytes long.
Data: <°9¥·õ > B0 39 A5 B7 F5 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F5B7A58C30, 16 bytes long.
Data: < 9¥·õ > 88 39 A5 B7 F5 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F5B7A58870, 16 bytes long.
Data: <`9¥·õ > 60 39 A5 B7 F5 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F5B7A58BE0, 16 bytes long.
Data: < J¥·õ > 10 4A A5 B7 F5 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F5B7A54A10, 40 bytes long.
Data: <à‹¥·õ ÀÜ°·õ > E0 8B A5 B7 F5 01 00 00 C0 DC B0 B7 F5 01 00 00
{262} normal block at 0x000001F5B7A58820, 16 bytes long.
Data: <@9¥·õ > 40 39 A5 B7 F5 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001F5B7A587D0, 16 bytes long.
Data: < 9¥·õ > 18 39 A5 B7 F5 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001F5B7A52FB0, 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 0x000001F5B7A585F0, 16 bytes long.
Data: <ð8¥·õ > F0 38 A5 B7 F5 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001F5B7A538F0, 992 bytes long.
Data: <ð…¥·õ °/¥·õ > F0 85 A5 B7 F5 01 00 00 B0 2F A5 B7 F5 01 00 00
{94} normal block at 0x000001F5B7A32090, 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 0x000001F5B7A58D70, 16 bytes long.
Data: <` ¤·õ > 60 1B A4 B7 F5 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001F5B7A41B60, 40 bytes long.
Data: <p ¥·õ £·õ > 70 8D A5 B7 F5 01 00 00 90 20 A3 B7 F5 01 00 00
{71} normal block at 0x000001F5B7A590E0, 16 bytes long.
Data: < ê Êö > 80 EA 1E CA F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001F5B7A58910, 16 bytes long.
Data: <@é Êö > 40 E9 1E CA F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F5B7A58640, 16 bytes long.
Data: <øW Êö > F8 57 1B CA F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F5B7A58960, 16 bytes long.
Data: <ØW Êö > D8 57 1B CA F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F5B7A58E60, 16 bytes long.
Data: <P Êö > 50 04 1B CA F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F5B7A58500, 16 bytes long.
Data: <0 Êö > 30 04 1B CA F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F5B7A58FA0, 16 bytes long.
Data: <à Êö > E0 02 1B CA F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F5B7A591D0, 16 bytes long.
Data: < Êö > 10 04 1B CA F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F5B7A589B0, 16 bytes long.
Data: <p Êö > 70 04 1B CA F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F5B7A58AA0, 16 bytes long.
Data: < À Êö > 18 C0 19 CA F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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