Task 38622082
| Name | p38_2_A08_A20_r0_4-QUICO_ATM_GAFF2_NAGL_p38_2-3-6-RND0357_0 |
| Workunit | 31572896 |
| Created | 20 Apr 2026, 13:35:20 UTC |
| Sent | 20 Apr 2026, 13:35:27 UTC |
| Report deadline | 25 Apr 2026, 13:35:27 UTC |
| Received | 20 Apr 2026, 20:56:02 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 429162 |
| Run time | 7 hours 19 min 58 sec |
| CPU time | 6 hours 56 min 39 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 13,282.19 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 680.13 MB |
| Peak swap size | 3.83 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:37:01 (5216): wrapper (7.9.26016): starting
15:37:01 (5216): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A20_0.pdb
QB_A08_A20_0.xml
QB_A08_A20.inpcrd
QB_A08_A20_input.yaml
QB_A08_A20.pdb
QB_A08_A20.prmtop
QB_A08_A20_sys.xml
run.bat
run.sh
15:37:03 (5216): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:37:03 (5216): 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 'D:\ProgramData\BOINC\slots\5\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 'D:\ProgramData\BOINC\slots\5\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
22:55:38 (5216): C:/Windows/system32/cmd.exe exited; CPU time 24999.437500
22:55:38 (5216): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 434664092 bytes.
Dumping objects ->
{3835280} normal block at 0x00000237FFD51250, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835269} normal block at 0x00000237FFD508B0, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835258} normal block at 0x00000237FFD50AE0, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835247} normal block at 0x00000237FFD50840, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835236} normal block at 0x00000237FFD51090, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{3835205} normal block at 0x00000237FFE45B60, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835194} normal block at 0x00000237FFE5DA80, 85 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) : {3835191} normal block at 0x00000237FE2E75F0, 8 bytes long.
Data: < )þ7 > 00 00 29 FE 37 02 00 00
{3834566} normal block at 0x00000237FFE5DE40, 85 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 0x00000237FE2E8130, 8 bytes long.
Data: < äÕÿ7 > 00 E4 D5 FF 37 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000237FE2F2980, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000237FE2D68A0, 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 0x00000237FE2F3A60, 16 bytes long.
Data: <xN/þ7 > 78 4E 2F FE 37 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000237FE2F3B00, 16 bytes long.
Data: <PN/þ7 > 50 4E 2F FE 37 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000237FE2ECCA0, 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 0x00000237FE2F3A10, 16 bytes long.
Data: <(N/þ7 > 28 4E 2F FE 37 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000237FE2F40F0, 16 bytes long.
Data: < N/þ7 > 00 4E 2F FE 37 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000237FE2F40A0, 16 bytes long.
Data: <ØM/þ7 > D8 4D 2F FE 37 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000237FE2F3BA0, 16 bytes long.
Data: <°M/þ7 > B0 4D 2F FE 37 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000237FE2ED350, 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 0x00000237FE2F45A0, 16 bytes long.
Data: <8h-þ7 > 38 68 2D FE 37 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000237FE2ED240, 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 0x00000237FE2F3F60, 16 bytes long.
Data: < h-þ7 > 10 68 2D FE 37 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000237FE2F3E20, 16 bytes long.
Data: <èg-þ7 > E8 67 2D FE 37 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000237FE2F3880, 16 bytes long.
Data: <Àg-þ7 > C0 67 2D FE 37 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000237FE2F3C90, 16 bytes long.
Data: < g-þ7 > 98 67 2D FE 37 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000237FE2F4140, 16 bytes long.
Data: <pg-þ7 > 70 67 2D FE 37 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000237FE2F3BF0, 16 bytes long.
Data: <Hg-þ7 > 48 67 2D FE 37 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000237FE2ECE80, 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 0x00000237FE2F3E70, 16 bytes long.
Data: < g-þ7 > 20 67 2D FE 37 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000237FE2D6720, 320 bytes long.
Data: <p>/þ7 Î.þ7 > 70 3E 2F FE 37 02 00 00 80 CE 2E FE 37 02 00 00
{275} normal block at 0x00000237FE2F42D0, 16 bytes long.
Data: < M/þ7 > 90 4D 2F FE 37 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000237FE2F45F0, 16 bytes long.
Data: <hM/þ7 > 68 4D 2F FE 37 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000237FE2EC700, 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 0x00000237FE2F39C0, 16 bytes long.
Data: <@M/þ7 > 40 4D 2F FE 37 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000237FE2ED120, 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 0x00000237FE2F4500, 16 bytes long.
Data: < L/þ7 > 88 4C 2F FE 37 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000237FE2F3970, 16 bytes long.
Data: <`L/þ7 > 60 4C 2F FE 37 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000237FE2F3C40, 16 bytes long.
Data: <8L/þ7 > 38 4C 2F FE 37 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000237FE2F3D80, 16 bytes long.
Data: < L/þ7 > 10 4C 2F FE 37 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000237FE2F3790, 16 bytes long.
Data: <èK/þ7 > E8 4B 2F FE 37 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000237FE2F3DD0, 16 bytes long.
Data: <ÀK/þ7 > C0 4B 2F FE 37 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000237FE2F44B0, 16 bytes long.
Data: < Õ.þ7 > 10 D5 2E FE 37 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000237FE2ED510, 40 bytes long.
Data: <°D/þ7 `[äÿ7 > B0 44 2F FE 37 02 00 00 60 5B E4 FF 37 02 00 00
{261} normal block at 0x00000237FE2F43C0, 16 bytes long.
Data: < K/þ7 > A0 4B 2F FE 37 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000237FE2F4050, 16 bytes long.
Data: <xK/þ7 > 78 4B 2F FE 37 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000237FE2ECB80, 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 0x00000237FE2F4280, 16 bytes long.
Data: <PK/þ7 > 50 4B 2F FE 37 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000237FE2F4B50, 992 bytes long.
Data: < B/þ7 Ë.þ7 > 80 42 2F FE 37 02 00 00 80 CB 2E FE 37 02 00 00
{93} normal block at 0x00000237FE2ECA00, 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 0x00000237FE2E7820, 16 bytes long.
Data: < Ù.þ7 > 00 D9 2E FE 37 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x00000237FE2ED900, 40 bytes long.
Data: < x.þ7 Ê.þ7 > 20 78 2E FE 37 02 00 00 00 CA 2E FE 37 02 00 00
{70} normal block at 0x00000237FE2E7AA0, 16 bytes long.
Data: < êé-÷ > 80 EA E9 2D F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000237FE2E79B0, 16 bytes long.
Data: <@éé-÷ > 40 E9 E9 2D F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000237FE2E83B0, 16 bytes long.
Data: <øWæ-÷ > F8 57 E6 2D F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000237FE2E8090, 16 bytes long.
Data: <ØWæ-÷ > D8 57 E6 2D F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000237FE2E76E0, 16 bytes long.
Data: <P æ-÷ > 50 04 E6 2D F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000237FE2E84A0, 16 bytes long.
Data: <0 æ-÷ > 30 04 E6 2D F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000237FE2E8310, 16 bytes long.
Data: <à æ-÷ > E0 02 E6 2D F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000237FE2E7F50, 16 bytes long.
Data: < æ-÷ > 10 04 E6 2D F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000237FE2E8450, 16 bytes long.
Data: <p æ-÷ > 70 04 E6 2D F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000237FE2E7690, 16 bytes long.
Data: < Àä-÷ > 18 C0 E4 2D F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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