Task 38619687
| Name | hif2a_2_A41_A31_r0_1-QUICO_ATM_OpenFF_NAGL_hif2a_2-2-6-RND3777_1 |
| Workunit | 31570531 |
| Created | 19 Apr 2026, 0:38:07 UTC |
| Sent | 19 Apr 2026, 0:38:20 UTC |
| Report deadline | 24 Apr 2026, 0:38:20 UTC |
| Received | 19 Apr 2026, 7:30:19 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 604231 |
| Run time | 3 hours 8 min 23 sec |
| CPU time | 3 hours 8 min 23 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 82,585.64 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 491.30 MB |
| Peak swap size | 12.80 GB |
| Peak disk usage | 3.75 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:07:50 (15084): wrapper (7.9.26016): starting
23:07:50 (15084): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A31_0.pdb
QB_A41_A31_0.xml
QB_A41_A31.inpcrd
QB_A41_A31_input.yaml
QB_A41_A31.pdb
QB_A41_A31.prmtop
QB_A41_A31_sys.xml
run.bat
run.sh
23:07:51 (15084): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:07:51 (15084): 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 'M:\BOINC\slots\10\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 'M:\BOINC\slots\10\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
02:27:58 (15084): C:/Windows/system32/cmd.exe exited; CPU time 11303.296875
02:27:58 (15084): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 200903083 bytes.
Dumping objects ->
{3835623} normal block at 0x0000026E59225240, 48 bytes long.
Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835612} normal block at 0x0000026E5AFC6E90, 32 bytes long.
Data: <HOME=M:\BOINC\sl> 48 4F 4D 45 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835601} normal block at 0x0000026E5AFC7010, 32 bytes long.
Data: <TMP=M:\BOINC\slo> 54 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3835590} normal block at 0x0000026E5AFC7130, 32 bytes long.
Data: <TEMP=M:\BOINC\sl> 54 45 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835579} normal block at 0x0000026E5AFC7310, 32 bytes long.
Data: <TMPDIR=M:\BOINC\> 54 4D 50 44 49 52 3D 4D 3A 5C 42 4F 49 4E 43 5C
{3835548} normal block at 0x0000026E59224F30, 48 bytes long.
Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835537} normal block at 0x0000026E5928A090, 140 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) : {3835534} normal block at 0x0000026E5921D870, 8 bytes long.
Data: < _Yn > 00 00 5F 59 6E 02 00 00
{3834734} normal block at 0x0000026E59289EF0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833963} normal block at 0x0000026E5921D780, 8 bytes long.
Data: <ÀØ Yn > C0 D8 20 59 6E 02 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000026E59210CB0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000026E592122B0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x0000026E59226230, 16 bytes long.
Data: < k"Yn > 18 6B 22 59 6E 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000026E59225B00, 16 bytes long.
Data: <ðj"Yn > F0 6A 22 59 6E 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000026E5921FCD0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x0000026E59225BF0, 16 bytes long.
Data: <Èj"Yn > C8 6A 22 59 6E 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000026E59225920, 16 bytes long.
Data: < j"Yn > A0 6A 22 59 6E 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000026E592261E0, 16 bytes long.
Data: <xj"Yn > 78 6A 22 59 6E 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000026E59225AB0, 16 bytes long.
Data: <Pj"Yn > 50 6A 22 59 6E 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000026E59224C20, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x0000026E59225A60, 16 bytes long.
Data: < ô Yn > 18 F4 20 59 6E 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000026E5921F910, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x0000026E59226190, 16 bytes long.
Data: <ðó Yn > F0 F3 20 59 6E 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000026E59225DD0, 16 bytes long.
Data: <Èó Yn > C8 F3 20 59 6E 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000026E59225CE0, 16 bytes long.
Data: < ó Yn > A0 F3 20 59 6E 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000026E59226690, 16 bytes long.
Data: <xó Yn > 78 F3 20 59 6E 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000026E592258D0, 16 bytes long.
Data: <Pó Yn > 50 F3 20 59 6E 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000026E59225A10, 16 bytes long.
Data: <(ó Yn > 28 F3 20 59 6E 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000026E5921F670, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x0000026E592260A0, 16 bytes long.
Data: < ó Yn > 00 F3 20 59 6E 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000026E5920F300, 320 bytes long.
Data: < `"Yn pö!Yn > A0 60 22 59 6E 02 00 00 70 F6 21 59 6E 02 00 00
{277} normal block at 0x0000026E59226780, 16 bytes long.
Data: <0j"Yn > 30 6A 22 59 6E 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000026E59225BA0, 16 bytes long.
Data: < j"Yn > 08 6A 22 59 6E 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000026E59220030, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x0000026E59226500, 16 bytes long.
Data: <ài"Yn > E0 69 22 59 6E 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000026E59220270, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x0000026E592259C0, 16 bytes long.
Data: <(i"Yn > 28 69 22 59 6E 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000026E59226000, 16 bytes long.
Data: < i"Yn > 00 69 22 59 6E 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000026E59225F60, 16 bytes long.
Data: <Øh"Yn > D8 68 22 59 6E 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000026E59225F10, 16 bytes long.
Data: <°h"Yn > B0 68 22 59 6E 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000026E59225D80, 16 bytes long.
Data: < h"Yn > 88 68 22 59 6E 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000026E59225880, 16 bytes long.
Data: <`h"Yn > 60 68 22 59 6E 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000026E59225EC0, 16 bytes long.
Data: <àM"Yn > E0 4D 22 59 6E 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000026E59224DE0, 40 bytes long.
Data: <À^"Yn 0O"Yn > C0 5E 22 59 6E 02 00 00 30 4F 22 59 6E 02 00 00
{263} normal block at 0x0000026E592262D0, 16 bytes long.
Data: <@h"Yn > 40 68 22 59 6E 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000026E59226370, 16 bytes long.
Data: < h"Yn > 18 68 22 59 6E 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000026E59220390, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x0000026E59225970, 16 bytes long.
Data: <ðg"Yn > F0 67 22 59 6E 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000026E592267F0, 992 bytes long.
Data: <pY"Yn "Yn > 70 59 22 59 6E 02 00 00 90 03 22 59 6E 02 00 00
{95} normal block at 0x0000026E592204B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x0000026E5921D730, 16 bytes long.
Data: < ð Yn > 00 F0 20 59 6E 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x0000026E5920F000, 40 bytes long.
Data: <0×!Yn ° "Yn > 30 D7 21 59 6E 02 00 00 B0 04 22 59 6E 02 00 00
{72} normal block at 0x0000026E5921D9B0, 16 bytes long.
Data: < êž×÷ > 80 EA 9E D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000026E5921D5A0, 16 bytes long.
Data: <@éž×÷ > 40 E9 9E D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000026E5921DCD0, 16 bytes long.
Data: <øW›×÷ > F8 57 9B D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000026E5921D8C0, 16 bytes long.
Data: <ØW›×÷ > D8 57 9B D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000026E5921D690, 16 bytes long.
Data: <P ›×÷ > 50 04 9B D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000026E5921E040, 16 bytes long.
Data: <0 ›×÷ > 30 04 9B D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000026E5921E220, 16 bytes long.
Data: <à ›×÷ > E0 02 9B D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000026E5921D370, 16 bytes long.
Data: < ›×÷ > 10 04 9B D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000026E5921D640, 16 bytes long.
Data: <p ›×÷ > 70 04 9B D7 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000026E5921DA00, 16 bytes long.
Data: < À ×÷ > 18 C0 99 D7 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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