Task 38629205
| Name | MCL1_RE_A24_A31_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1_RE-4-6-RND7417_0 |
| Workunit | 31578725 |
| Created | 25 Apr 2026, 1:53:15 UTC |
| Sent | 25 Apr 2026, 1:53:21 UTC |
| Report deadline | 30 Apr 2026, 1:53:21 UTC |
| Received | 25 Apr 2026, 3:27:20 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 609285 |
| Run time | 1 hours 32 min 48 sec |
| CPU time | 1 hours 30 min 19 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 111,639.24 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 532.83 MB |
| Peak swap size | 12.98 GB |
| Peak disk usage | 2.92 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:54:04 (44216): wrapper (7.9.26016): starting
18:54:04 (44216): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A31_0.pdb
QB_A24_A31_0.xml
QB_A24_A31.inpcrd
QB_A24_A31_input.yaml
QB_A24_A31.pdb
QB_A24_A31.prmtop
QB_A24_A31_sys.xml
run.bat
run.sh
18:54:05 (44216): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:54:05 (44216): 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\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 'C:\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
20:26:18 (44216): C:/Windows/system32/cmd.exe exited; CPU time 5419.515625
20:26:18 (44216): 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: 98800051 bytes.
Dumping objects ->
{3835200} normal block at 0x00000268943752B0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835189} normal block at 0x0000026894375160, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835178} normal block at 0x0000026894375240, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835167} normal block at 0x00000268943751D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835156} normal block at 0x00000268943750F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835125} normal block at 0x00000268960F5C60, 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) : {3835112} normal block at 0x000002689436D830, 8 bytes long.
Data: < í•h > 00 00 ED 95 68 02 00 00
{3833961} normal block at 0x000002689436D6A0, 8 bytes long.
Data: < F –h > 80 46 15 96 68 02 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000026894361610, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000026894362720, 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 0x0000026894376870, 16 bytes long.
Data: <Hm7”h > 48 6D 37 94 68 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000026894375DD0, 16 bytes long.
Data: < m7”h > 20 6D 37 94 68 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000026894370050, 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 0x0000026894376460, 16 bytes long.
Data: <øl7”h > F8 6C 37 94 68 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000026894376280, 16 bytes long.
Data: <Ðl7”h > D0 6C 37 94 68 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000026894375A60, 16 bytes long.
Data: <¨l7”h > A8 6C 37 94 68 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000268943766E0, 16 bytes long.
Data: < l7”h > 80 6C 37 94 68 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000026894375320, 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 0x0000026894376410, 16 bytes long.
Data: <X 6”h > 58 08 36 94 68 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000268943702F0, 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 0x0000026894375D80, 16 bytes long.
Data: <0 6”h > 30 08 36 94 68 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000026894376640, 16 bytes long.
Data: < 6”h > 08 08 36 94 68 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000026894375FB0, 16 bytes long.
Data: <à 6”h > E0 07 36 94 68 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000026894375F60, 16 bytes long.
Data: <¸ 6”h > B8 07 36 94 68 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000026894375CE0, 16 bytes long.
Data: < 6”h > 90 07 36 94 68 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000268943765F0, 16 bytes long.
Data: <h 6”h > 68 07 36 94 68 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002689436FAB0, 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 0x00000268943762D0, 16 bytes long.
Data: <@ 6”h > 40 07 36 94 68 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000026894360740, 320 bytes long.
Data: <Ðb7”h °ú6”h > D0 62 37 94 68 02 00 00 B0 FA 36 94 68 02 00 00
{276} normal block at 0x0000026894375C40, 16 bytes long.
Data: <`l7”h > 60 6C 37 94 68 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000268943763C0, 16 bytes long.
Data: <8l7”h > 38 6C 37 94 68 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000268943701D0, 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 0x0000026894375BA0, 16 bytes long.
Data: < l7”h > 10 6C 37 94 68 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000026894370290, 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 0x0000026894376500, 16 bytes long.
Data: <Xk7”h > 58 6B 37 94 68 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000268943767D0, 16 bytes long.
Data: <0k7”h > 30 6B 37 94 68 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000026894376190, 16 bytes long.
Data: < k7”h > 08 6B 37 94 68 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000026894375F10, 16 bytes long.
Data: <àj7”h > E0 6A 37 94 68 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000026894375EC0, 16 bytes long.
Data: <¸j7”h > B8 6A 37 94 68 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000026894376230, 16 bytes long.
Data: < j7”h > 90 6A 37 94 68 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000026894376140, 16 bytes long.
Data: <àT7”h > E0 54 37 94 68 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000268943754E0, 40 bytes long.
Data: <@a7”h `\ –h > 40 61 37 94 68 02 00 00 60 5C 0F 96 68 02 00 00
{262} normal block at 0x0000026894376690, 16 bytes long.
Data: <pj7”h > 70 6A 37 94 68 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000268943761E0, 16 bytes long.
Data: <Hj7”h > 48 6A 37 94 68 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002689436F5D0, 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 0x00000268943765A0, 16 bytes long.
Data: < j7”h > 20 6A 37 94 68 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000026894376A20, 992 bytes long.
Data: < e7”h Ðõ6”h > A0 65 37 94 68 02 00 00 D0 F5 36 94 68 02 00 00
{94} normal block at 0x000002689436FFF0, 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 0x000002689436DF60, 16 bytes long.
Data: <  7”h > A0 0E 37 94 68 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x0000026894370EA0, 40 bytes long.
Data: <`ß6”h ðÿ6”h > 60 DF 36 94 68 02 00 00 F0 FF 36 94 68 02 00 00
{71} normal block at 0x000002689436DCE0, 16 bytes long.
Data: < ê•ë÷ > 80 EA 95 EB F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002689436D2E0, 16 bytes long.
Data: <@é•ë÷ > 40 E9 95 EB F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002689436DC40, 16 bytes long.
Data: <øW’ë÷ > F8 57 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002689436D7E0, 16 bytes long.
Data: <ØW’ë÷ > D8 57 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002689436DFB0, 16 bytes long.
Data: <P ’ë÷ > 50 04 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002689436E0A0, 16 bytes long.
Data: <0 ’ë÷ > 30 04 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002689436D420, 16 bytes long.
Data: <à ’ë÷ > E0 02 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002689436D470, 16 bytes long.
Data: < ’ë÷ > 10 04 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002689436D6F0, 16 bytes long.
Data: <p ’ë÷ > 70 04 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002689436DD30, 16 bytes long.
Data: < À ë÷ > 18 C0 90 EB F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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