Task 38625166
| Name | PTP1B_A14_A17_r0_5-QUICO_ATM_OpenFF23_NAGL_PTP1B-1-6-RND0922_0 |
| Workunit | 31575437 |
| Created | 23 Apr 2026, 10:29:10 UTC |
| Sent | 23 Apr 2026, 10:29:13 UTC |
| Report deadline | 28 Apr 2026, 10:29:13 UTC |
| Received | 23 Apr 2026, 12:28:10 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 609285 |
| Run time | 1 hours 55 min 40 sec |
| CPU time | 1 hours 52 min 26 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 | 635.71 MB |
| Peak swap size | 13.13 GB |
| Peak disk usage | 2.99 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:31:54 (11028): wrapper (7.9.26016): starting
03:31:54 (11028): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A17_0.pdb
QB_A14_A17_0.xml
QB_A14_A17.inpcrd
QB_A14_A17_input.yaml
QB_A14_A17.pdb
QB_A14_A17.prmtop
QB_A14_A17_sys.xml
run.bat
run.sh
03:31:55 (11028): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:31:55 (11028): 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\1\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\1\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
05:26:54 (11028): C:/Windows/system32/cmd.exe exited; CPU time 6746.703125
05:26:54 (11028): 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: 116286463 bytes.
Dumping objects ->
{3835200} normal block at 0x000001E4D2F264A0, 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 0x000001E4D2F26900, 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 0x000001E4D2F263C0, 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 0x000001E4D2F26970, 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 0x000001E4D2F26890, 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 0x000001E4D4BD74B0, 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 0x000001E4D2F1DA20, 8 bytes long.
Data: < /Óä > 00 00 2F D3 E4 01 00 00
{3833961} normal block at 0x000001E4D2F1D480, 8 bytes long.
Data: < GÃÔä > 20 47 C3 D4 E4 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001E4D2F11620, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001E4D2F11DA0, 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 0x000001E4D2F26DA0, 16 bytes long.
Data: <h}òÒä > 68 7D F2 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001E4D2F26F80, 16 bytes long.
Data: <@}òÒä > 40 7D F2 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001E4D2F1F6A0, 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 0x000001E4D2F276B0, 16 bytes long.
Data: < }òÒä > 18 7D F2 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001E4D2F26C10, 16 bytes long.
Data: <ð|òÒä > F0 7C F2 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001E4D2F26BC0, 16 bytes long.
Data: <È|òÒä > C8 7C F2 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E4D2F26B20, 16 bytes long.
Data: < |òÒä > A0 7C F2 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E4D2F266D0, 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 0x000001E4D2F27200, 16 bytes long.
Data: <h ñÒä > 68 08 F1 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E4D2F20060, 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 0x000001E4D2F27660, 16 bytes long.
Data: <@ ñÒä > 40 08 F1 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E4D2F271B0, 16 bytes long.
Data: < ñÒä > 18 08 F1 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E4D2F27390, 16 bytes long.
Data: <ð ñÒä > F0 07 F1 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E4D2F27070, 16 bytes long.
Data: <È ñÒä > C8 07 F1 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E4D2F279D0, 16 bytes long.
Data: <  ñÒä > A0 07 F1 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E4D2F27160, 16 bytes long.
Data: <x ñÒä > 78 07 F1 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E4D2F1F8E0, 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 0x000001E4D2F27980, 16 bytes long.
Data: <P ñÒä > 50 07 F1 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E4D2F10750, 320 bytes long.
Data: < yòÒä àøñÒä > 80 79 F2 D2 E4 01 00 00 E0 F8 F1 D2 E4 01 00 00
{276} normal block at 0x000001E4D2F272A0, 16 bytes long.
Data: < |òÒä > 80 7C F2 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E4D2F26A80, 16 bytes long.
Data: <X|òÒä > 58 7C F2 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E4D2F1F940, 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 0x000001E4D2F26C60, 16 bytes long.
Data: <0|òÒä > 30 7C F2 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E4D2F1FE80, 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 0x000001E4D2F274D0, 16 bytes long.
Data: <x{òÒä > 78 7B F2 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001E4D2F26B70, 16 bytes long.
Data: <P{òÒä > 50 7B F2 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E4D2F27890, 16 bytes long.
Data: <({òÒä > 28 7B F2 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E4D2F277A0, 16 bytes long.
Data: < {òÒä > 00 7B F2 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E4D2F270C0, 16 bytes long.
Data: <ØzòÒä > D8 7A F2 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E4D2F275C0, 16 bytes long.
Data: <°zòÒä > B0 7A F2 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E4D2F27610, 16 bytes long.
Data: < eòÒä > 10 65 F2 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E4D2F26510, 40 bytes long.
Data: < vòÒä °t½Ôä > 10 76 F2 D2 E4 01 00 00 B0 74 BD D4 E4 01 00 00
{262} normal block at 0x000001E4D2F27930, 16 bytes long.
Data: < zòÒä > 90 7A F2 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E4D2F26E40, 16 bytes long.
Data: <hzòÒä > 68 7A F2 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001E4D2F1FAC0, 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 0x000001E4D2F27840, 16 bytes long.
Data: <@zòÒä > 40 7A F2 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001E4D2F27A40, 992 bytes long.
Data: <@xòÒä ÀúñÒä > 40 78 F2 D2 E4 01 00 00 C0 FA F1 D2 E4 01 00 00
{94} normal block at 0x000001E4D2F1F7C0, 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 0x000001E4D2F1DC00, 16 bytes long.
Data: <ðÜðÒä > F0 DC F0 D2 E4 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001E4D2F0DCF0, 40 bytes long.
Data: < ÜñÒä À÷ñÒä > 00 DC F1 D2 E4 01 00 00 C0 F7 F1 D2 E4 01 00 00
{71} normal block at 0x000001E4D2F1D9D0, 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 0x000001E4D2F1D430, 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 0x000001E4D2F1D890, 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 0x000001E4D2F1D7A0, 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 0x000001E4D2F1D8E0, 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 0x000001E4D2F1D340, 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 0x000001E4D2F1D520, 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 0x000001E4D2F1D840, 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 0x000001E4D2F1D6B0, 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 0x000001E4D2F1DB10, 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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