Task 38612785
| Name | tnks2_A21_A11_r0_4-QUICO_ATM_GAFF2_NAGL_TNKS2-2-6-RND2200_0 |
| Workunit | 31565357 |
| Created | 16 Apr 2026, 11:46:50 UTC |
| Sent | 16 Apr 2026, 11:47:03 UTC |
| Report deadline | 21 Apr 2026, 11:47:03 UTC |
| Received | 16 Apr 2026, 18:04:04 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 597152 |
| Run time | 5 hours 42 min 6 sec |
| CPU time | 4 hours 27 min 13 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 9,454.12 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 526.18 MB |
| Peak swap size | 5.08 GB |
| Peak disk usage | 2.95 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:19:42 (15432): wrapper (7.9.26016): starting
08:19:42 (15432): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A11_0.pdb
QB_A21_A11_0.xml
QB_A21_A11.inpcrd
QB_A21_A11_input.yaml
QB_A21_A11.pdb
QB_A21_A11.prmtop
QB_A21_A11_sys.xml
run.bat
run.sh
08:19:44 (15432): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:19:44 (15432): 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 'G:\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 'G:\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
14:00:09 (15432): C:/Windows/system32/cmd.exe exited; CPU time 16033.906250
14:00:09 (15432): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 305410195 bytes.
Dumping objects ->
{3835267} normal block at 0x000001B6C3806850, 48 bytes long.
Data: <PATH=G:\ProgramD> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 44
{3835256} normal block at 0x000001B6C1BE2930, 48 bytes long.
Data: <HOME=G:\ProgramD> 48 4F 4D 45 3D 47 3A 5C 50 72 6F 67 72 61 6D 44
{3835245} normal block at 0x000001B6C1BE28C0, 48 bytes long.
Data: <TMP=G:\ProgramDa> 54 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835234} normal block at 0x000001B6C1BE2850, 48 bytes long.
Data: <TEMP=G:\ProgramD> 54 45 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 44
{3835223} normal block at 0x000001B6C1BE27E0, 48 bytes long.
Data: <TMPDIR=G:\Progra> 54 4D 50 44 49 52 3D 47 3A 5C 50 72 6F 67 72 61
{3835192} normal block at 0x000001B6C376E290, 64 bytes long.
Data: <PATH=G:\ProgramD> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 44
{3835181} normal block at 0x000001B6C37CCCB0, 102 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) : {3835178} normal block at 0x000001B6C1BDAF40, 8 bytes long.
Data: < dö > 00 00 64 C3 B6 01 00 00
{3834557} normal block at 0x000001B6C37CCC00, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833955} normal block at 0x000001B6C1BDB3F0, 8 bytes long.
Data: <püÁ¶ > 70 C3 BC C1 B6 01 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001B6C1BCF3C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001B6C1BCBF70, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x000001B6C1BE3A80, 16 bytes long.
Data: <XC¾Á¶ > 58 43 BE C1 B6 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B6C1BE3A30, 16 bytes long.
Data: <0C¾Á¶ > 30 43 BE C1 B6 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B6C1BDD440, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x000001B6C1BE30D0, 16 bytes long.
Data: < C¾Á¶ > 08 43 BE C1 B6 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B6C1BE3080, 16 bytes long.
Data: <àB¾Á¶ > E0 42 BE C1 B6 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B6C1BE32B0, 16 bytes long.
Data: <¸B¾Á¶ > B8 42 BE C1 B6 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B6C1BE3670, 16 bytes long.
Data: < B¾Á¶ > 90 42 BE C1 B6 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B6C1BE2770, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x000001B6C1BE2CC0, 16 bytes long.
Data: <(ß¼Á¶ > 28 DF BC C1 B6 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B6C1BDCEA0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x000001B6C1BE3490, 16 bytes long.
Data: < ß¼Á¶ > 00 DF BC C1 B6 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B6C1BE3710, 16 bytes long.
Data: <ØÞ¼Á¶ > D8 DE BC C1 B6 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B6C1BE2F40, 16 bytes long.
Data: <°Þ¼Á¶ > B0 DE BC C1 B6 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B6C1BE39E0, 16 bytes long.
Data: < Þ¼Á¶ > 88 DE BC C1 B6 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B6C1BE2EA0, 16 bytes long.
Data: <`Þ¼Á¶ > 60 DE BC C1 B6 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B6C1BE2D10, 16 bytes long.
Data: <8Þ¼Á¶ > 38 DE BC C1 B6 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B6C1BDD2C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x000001B6C1BE36C0, 16 bytes long.
Data: < Þ¼Á¶ > 10 DE BC C1 B6 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B6C1BCDE10, 320 bytes long.
Data: <À6¾Á¶ ÀÒ½Á¶ > C0 36 BE C1 B6 01 00 00 C0 D2 BD C1 B6 01 00 00
{273} normal block at 0x000001B6C1BE3440, 16 bytes long.
Data: <pB¾Á¶ > 70 42 BE C1 B6 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B6C1BE3260, 16 bytes long.
Data: <HB¾Á¶ > 48 42 BE C1 B6 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B6C1BDCF60, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x000001B6C1BE3350, 16 bytes long.
Data: < B¾Á¶ > 20 42 BE C1 B6 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B6C1BDCD80, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x000001B6C1BE3580, 16 bytes long.
Data: <hA¾Á¶ > 68 41 BE C1 B6 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B6C1BE3BC0, 16 bytes long.
Data: <@A¾Á¶ > 40 41 BE C1 B6 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B6C1BE3B70, 16 bytes long.
Data: < A¾Á¶ > 18 41 BE C1 B6 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B6C1BE3990, 16 bytes long.
Data: <ð@¾Á¶ > F0 40 BE C1 B6 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B6C1BE3940, 16 bytes long.
Data: <È@¾Á¶ > C8 40 BE C1 B6 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B6C1BE3B20, 16 bytes long.
Data: < @¾Á¶ > A0 40 BE C1 B6 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001B6C1BE3AD0, 16 bytes long.
Data: < &¾Á¶ > 20 26 BE C1 B6 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B6C1BE2620, 40 bytes long.
Data: <Ð:¾Á¶ âvö > D0 3A BE C1 B6 01 00 00 90 E2 76 C3 B6 01 00 00
{259} normal block at 0x000001B6C1BE37B0, 16 bytes long.
Data: < @¾Á¶ > 80 40 BE C1 B6 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001B6C1BE3800, 16 bytes long.
Data: <X@¾Á¶ > 58 40 BE C1 B6 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001B6C1BDCDE0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x000001B6C1BE3030, 16 bytes long.
Data: <0@¾Á¶ > 30 40 BE C1 B6 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001B6C1BE4030, 992 bytes long.
Data: <00¾Á¶ àͽÁ¶ > 30 30 BE C1 B6 01 00 00 E0 CD BD C1 B6 01 00 00
{91} normal block at 0x000001B6C1BDCE40, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x000001B6C1BDB800, 16 bytes long.
Data: < *¾Á¶ > 10 2A BE C1 B6 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001B6C1BE2A10, 40 bytes long.
Data: < ¸½Á¶ @νÁ¶ > 00 B8 BD C1 B6 01 00 00 40 CE BD C1 B6 01 00 00
{68} normal block at 0x000001B6C1BDB170, 16 bytes long.
Data: < êz«÷ > 80 EA 7A AB F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B6C1BDB530, 16 bytes long.
Data: <@éz«÷ > 40 E9 7A AB F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B6C1BDB7B0, 16 bytes long.
Data: <øWw«÷ > F8 57 77 AB F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B6C1BDAFE0, 16 bytes long.
Data: <ØWw«÷ > D8 57 77 AB F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B6C1BDB120, 16 bytes long.
Data: <P w«÷ > 50 04 77 AB F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B6C1BDB350, 16 bytes long.
Data: <0 w«÷ > 30 04 77 AB F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001B6C1BDAF90, 16 bytes long.
Data: <à w«÷ > E0 02 77 AB F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001B6C1BDAC70, 16 bytes long.
Data: < w«÷ > 10 04 77 AB F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001B6C1BDB300, 16 bytes long.
Data: <p w«÷ > 70 04 77 AB F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001B6C1BDB0D0, 16 bytes long.
Data: < Àu«÷ > 18 C0 75 AB F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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