[PyTorch] Add support for padding mask in `UnfusedDotProductAttention` (#1073)

* add support for padding in UnfusedDPA
Signed-off-by: Charlene Yang <8636796+cyanguwa@users.noreply.github.com>

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* add support for padding_causal/_bottom_right
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* fix padding_causal/_bottom_right
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* need to test max512 backend
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* revert last commit
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* fix mask logic in unfused
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* use actual_seqlen for alibi/causal_bottom_right padding
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* fix lint
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* minor fixes and convert causal to causal_bottom_right for inference
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* use causal in kv cache inference test
Signed-off-by: Charlene Yang <8636796+cyanguwa@users.noreply.github.com>

* simplify get_alibi logic
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* simplify the non-padding path for get_alibi
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* avoid batch_size loop in generating padding_causal/_bottom_right masks
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---------
Signed-off-by: Charlene Yang <8636796+cyanguwa@users.noreply.github.com>
Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>

tests/pytorch/test_numerics.py

@@ -1655,8 +1655,8 @@ def test_kv_cache_accuracy(dtype, bs, model_key, use_RoPE, input_format, module,
             ffn_hidden_size=4 * D,
             num_attention_heads=H,
             attn_input_format=input_format,
-            self_attn_mask_type="causal_bottom_right",
-            enc_dec_attn_mask_type="causal_bottom_right",
+            self_attn_mask_type="causal",
+            enc_dec_attn_mask_type="causal",
             layer_number=layer_number,
             attention_dropout=0.0,
             params_dtype=dtype,
@@ -1670,7 +1670,7 @@ def test_kv_cache_accuracy(dtype, bs, model_key, use_RoPE, input_format, module,
                 qkv_format=input_format,
                 layer_number=layer_number,
                 attention_dropout=0.0,
-                attn_mask_type="causal_bottom_right",
+                attn_mask_type="causal",
                 params_dtype=dtype,
             )
             .cuda()

transformer_engine/common/fused_attn/fused_attn.cpp

@@ -142,7 +142,10 @@ NVTE_Fused_Attn_Backend nvte_get_fused_attn_backend(
           (bias_type == NVTE_Bias_Type::NVTE_NO_BIAS ||
            (bias_type == NVTE_Bias_Type::NVTE_ALIBI &&
             attn_mask_type != NVTE_Mask_Type::NVTE_NO_MASK &&
-            attn_mask_type != NVTE_Mask_Type::NVTE_PADDING_MASK && sm_arch_ >= 90) ||
+            attn_mask_type != NVTE_Mask_Type::NVTE_PADDING_MASK &&
+            attn_mask_type != NVTE_Mask_Type::NVTE_PADDING_CAUSAL_MASK &&
+            attn_mask_type != NVTE_Mask_Type::NVTE_PADDING_CAUSAL_BOTTOM_RIGHT_MASK &&
+            sm_arch_ >= 90) ||
            (bias_type == NVTE_Bias_Type::NVTE_POST_SCALE_BIAS && sm_arch_ >= 90))) ||
          ((cudnn_runtime_version >= 90000) &&
           (bias_type == NVTE_Bias_Type::NVTE_POST_SCALE_BIAS && sm_arch_ >= 80))) &&

transformer_engine/pytorch/attention.py

@@ -472,19 +472,25 @@ def get_attention_backend(
             use_fused_attention = False
 
     # Filter: Attention mask
-    # attn_mask_type               |     supported backends
-    # -------------------------------------------------------------------
-    # no_mask                      |     All
-    # padding                      |     FlashAttention, FusedAttention
-    # causal                       |
-    #     self-attention           |     All
-    #     cross-attention          |     FusedAttention
-    # padding_causal               |
-    #     self-attention           |     FlashAttention, FusedAttention
-    #     cross-attention          |     FusedAttention
-    # causal_bottom_right          |     All
-    # padding_causal_bottom_right  |     FlashAttention, FusedAttention
-    # arbitrary                    |     UnfusedDotProductAttention
+    # attn_mask_type              | attention_mask                       | supported backends
+    # ----------------------------------------------------------------------------------------
+    # no_mask                     | None                                 | All
+    # padding                     |                                      | All
+    #     self-attention          | One tensor in shape [b, 1, 1, sq]    |
+    #     cross-attention         | Tuple of two tensors in shapes       |
+    #                             | [b, 1, 1, sq] and [b, 1, 1, skv]     |
+    # causal                      | None                                 |
+    #     self-attention          |                                      | All
+    #     cross-attention         |                                      | FusedAttention, UnfusedDotProductAttention
+    # padding_causal              | Same as "padding"                    |
+    #     self-attention          |                                      | All
+    #     cross-attention         |                                      | FusedAttention, UnfusedDotProductAttention
+    # causal_bottom_right         | None                                 | All
+    # padding_causal_bottom_right | Same as "padding"                    |
+    #     self-attention          |                                      | All
+    #     cross-attention         |                                      | FlashAttention, UnfusedDotProductAttention
+    # arbitrary                   | One tensor in shape broadcastable to | UnfusedDotProductAttention
+    #                             | [b, h, sq, skv]                      |
     if attn_mask_type == "arbitrary":
         if use_flash_attention:
             logger.debug("Disabling FlashAttention for arbitrary mask")
@@ -492,9 +498,6 @@ def get_attention_backend(
         if use_fused_attention:
             logger.debug("Disabling FusedAttention for arbitrary mask")
         use_fused_attention = False
-    if use_unfused_attention and "padding" in attn_mask_type:
-        logger.debug("Disabling UnfusedDotProductAttention for %s mask", attn_mask_type)
-        use_unfused_attention = False
     if (
         use_flash_attention
         and _flash_attn_2_1_plus
@@ -780,7 +783,7 @@ def get_attention_backend(
 class InferenceParams:  # pylint: disable=too-few-public-methods
     """
     Inference parameters that are passed to the main model in order
-    to efficienly calculate and store the context during inference.
+    to efficiently calculate and store the context during inference.
 
     Parameters
     ----------
@@ -886,6 +889,8 @@ def get_alibi(
     num_heads: int,
     max_seqlen_q: int,
     max_seqlen_kv: int,
+    actual_seqlens_q: Optional[torch.Tensor] = None,
+    actual_seqlens_kv: Optional[torch.Tensor] = None,
     alibi_slopes: Optional[torch.Tensor] = None,
     bias_dtype: Optional[torch.dtype] = None,
     bottom_right_alignment: bool = True,
@@ -899,6 +904,10 @@ def get_alibi(
         Maximum sequence length for queries.
     max_seqlen_kv: int
         Maximum sequence length for keys and values.
+    actual_seqlens_q: Optional[torch.Tensor], default = `None`
+        Actual sequence lengths for queries, in shape [batch_size].
+    actual_seqlens_kv: Optional[torch.Tensor], default = `None`
+        Actual sequence lengths for keys and values, in shape [batch_size].
     alibi_slopes: Optional[torch.Tensor], default = `None`
         Custom ALiBi slopes, FP32, CUDA tensor, in shape [num_heads] or [batch_size, num_heads].
     bias_dtype: Optional[torch.dtype], default = `None`
@@ -912,10 +921,12 @@ def get_alibi(
     alibi_slopes: torch.Tensor
         ALiBi slopes in FP32 and shape [num_heads] or [batch_size, num_heads].
     alibi_bias: torch.Tensor
-        ALiBi bias in FP32 or `bias_dtype`. If `alibi_slopes` is in [num_heads] shape,
-        then `alibi_bias` is in [1, num_heads, max_seqlen_q, max_seqlen_kv], and if
-        `alibi_slopes` is in [batch_size, num_heads], then the bias is in
-        [batch_size, num_heads, max_seqlen_q, max_seqlen_kv].
+        ALiBi bias in FP32 or `bias_dtype`. Its shape is
+        (1) [1, num_heads, max_seqlen_q, max_seqlen_kv] if `alibi_slopes` is in [num_heads] shape,
+        and `actual_seqlens_q` and `actual_seqlens_kv` are `None`; or
+        (2) [batch_size, num_heads, max_seqlen_q, max_seqlen_kv] if `alibi_slopes` is in
+        [batch_size, num_heads] shape, or, if `alibi_slopes` is in [num_heads] shape and
+        `actual_seqlens_q` and `actual_seqlens_kv` are not `None`.
     """
     global _alibi_cache
     if _alibi_cache["_alibi_slopes_require_update"]:
@@ -941,17 +952,23 @@ def get_alibi(
             slopes_shape = torch.Size([1, _alibi_cache["_alibi_slopes"].shape[0], 1, 1])
         if _alibi_cache["_alibi_slopes"].dim() == 2:
             slopes_shape = torch.Size([*_alibi_cache["_alibi_slopes"].shape[:], 1, 1])
-        if bottom_right_alignment:
-            bias = torch.arange(1 - max_seqlen_kv, 1, dtype=torch.int32, device="cuda").view(
+        bias = torch.arange(max_seqlen_q, dtype=torch.int32, device="cuda").view(
+            1, 1, max_seqlen_q, 1
+        ) - torch.arange(max_seqlen_kv, dtype=torch.int32, device="cuda").view(
             1, 1, 1, max_seqlen_kv
         )
+        if actual_seqlens_q is None and actual_seqlens_kv is None:
+            if bottom_right_alignment:
+                bias = bias + max_seqlen_kv - max_seqlen_q
+        elif actual_seqlens_q is not None and actual_seqlens_kv is not None:
+            batch_size = actual_seqlens_q.shape[0]
+            bias = bias.expand(batch_size, 1, max_seqlen_q, max_seqlen_kv)
+            if bottom_right_alignment:
+                bias = bias + (actual_seqlens_kv - actual_seqlens_q).view(batch_size, 1, 1, 1)
         else:
-            bias = torch.arange(
-                1 - max_seqlen_q, max_seqlen_kv - max_seqlen_q + 1, dtype=torch.int32, device="cuda"
-            ).view(1, 1, 1, max_seqlen_kv)
-        bias = bias - torch.arange(1 - max_seqlen_q, 1, dtype=torch.int32, device="cuda").view(
-            1, 1, max_seqlen_q, 1
-        )
+            assert (
+                False
+            ), "actual_seqlens_q and actual_seqlens_kv need to be both None or torch.Tensors!"
         bias = bias.abs().mul(-1)
         bias = bias * _alibi_cache["_alibi_slopes"].view(slopes_shape)
         _alibi_cache["_max_seqlen_q"], _alibi_cache["_max_seqlen_kv"] = max_seqlen_q, max_seqlen_kv
@@ -3705,6 +3722,7 @@ class UnfusedDotProductAttention(torch.nn.Module):
     def __init__(
         self,
         softmax_scale: float,
+        attention_type: str = "self",
         attention_dropout: float = 0.0,
         attention_dropout_ctx: Optional[Callable] = nullcontext,
         layer_number: Optional[int] = None,
@@ -3712,6 +3730,7 @@ class UnfusedDotProductAttention(torch.nn.Module):
         super().__init__()
 
         self.softmax_scale = softmax_scale
+        self.attention_type = attention_type
         self.attention_dropout_ctx = attention_dropout_ctx
         self.layer_number = layer_number
 
@@ -3751,6 +3770,58 @@ class UnfusedDotProductAttention(torch.nn.Module):
             query_layer, key_layer, value_layer = [
                 x.transpose(0, 1) for x in [query_layer, key_layer, value_layer]
             ]
+        batch_size, max_seqlen_q, max_seqlen_kv = (
+            query_layer.shape[1],
+            query_layer.shape[0],
+            key_layer.shape[0],
+        )
+        if "padding" in attn_mask_type:
+            if self.attention_type == "self":
+                assert attention_mask.shape == (
+                    batch_size,
+                    1,
+                    1,
+                    max_seqlen_q,
+                ), "attention_mask should be a single tensor with [b, 1, 1, sq] shape!"
+                attention_mask = torch.logical_or(
+                    attention_mask.squeeze(1).unsqueeze(3), attention_mask
+                )
+            else:
+                assert (
+                    len(attention_mask) == 2
+                    and attention_mask[0].shape == (batch_size, 1, 1, max_seqlen_q)
+                    and attention_mask[1].shape == (batch_size, 1, 1, max_seqlen_kv)
+                ), (
+                    "attention_mask should be a tuple of two tensors with shapes "
+                    "[b, 1, 1, sq] and [b, 1, 1, skv]!"
+                )
+                attention_mask = torch.logical_or(
+                    attention_mask[0].squeeze(1).unsqueeze(3), attention_mask[1]
+                )
+            mask = attention_mask.squeeze(1).logical_not()
+            actual_seqlens_q = mask[:, :, 0].sum(dim=1)
+            actual_seqlens_kv = mask[:, 0, :].sum(dim=1)
+            mask = torch.arange(max_seqlen_q, dtype=torch.int32, device="cuda").view(
+                1, 1, max_seqlen_q, 1
+            ) - torch.arange(max_seqlen_kv, dtype=torch.int32, device="cuda").view(
+                1, 1, 1, max_seqlen_kv
+            )
+            if attn_mask_type == "padding_causal":
+                attention_mask = torch.logical_or(
+                    torch.where(mask.view(1, 1, max_seqlen_q, max_seqlen_kv) < 0, 1, 0),
+                    attention_mask,
+                )
+            if attn_mask_type == "padding_causal_bottom_right":
+                attention_mask = torch.logical_or(
+                    torch.where(
+                        mask.expand(batch_size, 1, max_seqlen_q, max_seqlen_kv)
+                        + (actual_seqlens_kv - actual_seqlens_q).view(batch_size, 1, 1, 1)
+                        < 0,
+                        1,
+                        0,
+                    ),
+                    attention_mask,
+                )
 
         batch_size, seqlen = query_layer.shape[1], query_layer.shape[0]
         apply_qk_layer_scaling = self.apply_qk_layer_scaling and key_layer.dtype == torch.float16
@@ -3805,7 +3876,7 @@ class UnfusedDotProductAttention(torch.nn.Module):
                 key_layer.transpose(0, 1).transpose(1, 2),  # [b * np, hn, sk]
                 beta=0.0,
                 alpha=scale,
-            )
+            ).view(*output_size)
 
         elif core_attention_bias_type == "pre_scale_bias":
             assert core_attention_bias is not None, "core_attention_bias should not be None!"
@@ -3813,10 +3884,7 @@ class UnfusedDotProductAttention(torch.nn.Module):
                 query_layer.transpose(0, 1),  # [b * np, sq, hn]
                 key_layer.transpose(0, 1).transpose(1, 2),  # [b * np, hn, sk]
             )
-            matmul_result = (
-                matmul_result.view(output_size[0], output_size[1], output_size[2], output_size[3])
-                + core_attention_bias
-            ).view(-1, output_size[2], output_size[3])
+            matmul_result = matmul_result.view(*output_size) + core_attention_bias
             matmul_result *= scale
 
         elif core_attention_bias_type in ["post_scale_bias", "alibi"]:
@@ -3827,6 +3895,8 @@ class UnfusedDotProductAttention(torch.nn.Module):
                     output_size[1],
                     output_size[2],
                     output_size[3],
+                    actual_seqlens_q=actual_seqlens_q if "padding" in attn_mask_type else None,
+                    actual_seqlens_kv=actual_seqlens_kv if "padding" in attn_mask_type else None,
                     alibi_slopes=alibi_slopes,
                     bottom_right_alignment=attn_mask_type not in ["causal", "padding_causal"],
                 )
@@ -3837,26 +3907,21 @@ class UnfusedDotProductAttention(torch.nn.Module):
                 beta=0.0,
                 alpha=scale,
             )
-            matmul_result = (
-                (
-                    matmul_result.view(
-                        output_size[0], output_size[1], output_size[2], output_size[3]
-                    )
-                    + core_attention_bias
-                )
-                .view(-1, output_size[2], output_size[3])
-                .to(dtype=query_layer.dtype)
+            matmul_result = (matmul_result.view(*output_size) + core_attention_bias).to(
+                dtype=query_layer.dtype
             )
 
-        # change view to [b, np, sq, sk]
-        attention_scores = matmul_result.view(*output_size)
-
         # attention scores and attention mask [b, np, sq, sk]
         softmax_scale = self.layer_number if apply_qk_layer_scaling else None
         attention_probs = self.scale_mask_softmax(
-            attention_scores, attention_mask, attn_mask_type, softmax_scale
+            matmul_result, attention_mask, attn_mask_type, softmax_scale
         )
 
+        # mask out the pad positions in softmax results, mostly for the rows (pad tokens from q)
+        # the columns (pad tokens from k) are already zeroed out during softmax
+        if "padding" in attn_mask_type:
+            attention_probs = attention_probs.masked_fill(attention_mask, 0)
+
         # This is actually dropping out entire tokens to attend to, which might
         # seem a bit unusual, but is taken from the original Transformer paper.
         with self.attention_dropout_ctx():
@@ -6232,7 +6297,10 @@ class DotProductAttention(TransformerEngineBaseModule):
         )
 
         self.unfused_attention = UnfusedDotProductAttention(
-            softmax_scale, **attn_kwargs, layer_number=layer_number
+            softmax_scale,
+            attention_type=attention_type,
+            **attn_kwargs,
+            layer_number=layer_number,
         )
 
         def remove_extra_states_check(self, incompatible_keys):  # pylint: disable=unused-argument
@@ -6522,6 +6590,11 @@ class DotProductAttention(TransformerEngineBaseModule):
             if inference_params is not None:
                 assert self.layer_number is not None, "Layer number must be set!"
 
+                # convert causal to causal_bottom_right in inference when KV-caching is in use
+                # so users can run with the same attn_mask_type for training and inference
+                if attn_mask_type in ["causal", "padding_causal"]:
+                    attn_mask_type = attn_mask_type + "_bottom_right"
+
                 if qkv_format == "bshd":
                     key_layer = key_layer.transpose(0, 1)
                     value_layer = value_layer.transpose(0, 1)
@@ -6628,7 +6701,6 @@ class DotProductAttention(TransformerEngineBaseModule):
                             attention_mask is not None
                         ), "Please provide attention_mask for padding!"
                         if self.attention_type == "self":
-                            assert max_seqlen_q == max_seqlen_kv
                             cu_seqlens_q = get_cu_seqlens(attention_mask)
                             cu_seqlens_kv = cu_seqlens_q
                         else:

transformer_engine/pytorch/softmax.py

@@ -329,25 +329,22 @@ class FusedScaleMaskSoftmax(nn.Module):
             return False  # sk must be 16 ~ 16384
         if sk % 8 != 0:
             return False  # sk must be divisor of 8
-        if self.attn_mask_type == "arbitrary":
-            return False  # Custom masks not supported
-
+        if sq == 1:
+            return False  # sq must be > 1
         if self.attn_mask_type == "causal" and sq != sk:
             return False  # Fused causal kernel only support causal_bottom_right
 
         if (
             sq % 4 == 0  # sq must be divisor of 4
             and attn_batches % 4 == 0  # np * b must be divisor of 4
-            and self.attn_mask_type != "arbitrary"  # Custom masks not supported
         ):
             batch_per_block = self.get_batch_per_block(int(sk))
-
-            if self.attn_mask_type == "padding":
+            if "padding" in self.attn_mask_type or self.attn_mask_type == "arbitrary":
                 if (
                     mask is not None
                     and sq % batch_per_block == 0
-                    and mask.shape[-2] == sq
-                    and mask.shape[-1] == sk
+                    and mask.shape[0] in [1, b]
+                    and mask.shape[1:] == (1, sq, sk)
                 ):
                     return True
             else:
@@ -358,13 +355,21 @@ class FusedScaleMaskSoftmax(nn.Module):
     def forward_fused_softmax(
         self, inp: torch.Tensor, mask: torch.Tensor, scale: Optional[float] = None
     ) -> torch.Tensor:
-        """Fused masked softmax kernel"""
+        """
+        Fused masked softmax path.
+          attn_mask_type                                       | module
+        -----------------------------------------------------------------------------------------
+          no_mask                                              | ScaledSoftmax
+          causal (self-attention), causal_bottom_right         | ScaledAlignedCausalMaskedSoftmax
+          padding, padding_causal, padding_causal_bottom_right | ScaledMaskedSoftmax
+          arbitrary ([1, 1, sq, sk] or [b, 1, sq, sk])         | ScaledMaskedSoftmax
+        """
         scale = 1.0 if scale is None else scale
 
-        if "causal" in self.attn_mask_type:
+        if self.attn_mask_type in ["causal", "causal_bottom_right"]:
             return ScaledAlignedCausalMaskedSoftmax.apply(inp, scale)
 
-        # input is 4D tensor (b, np, sq, sk)
+        # input is 4D tensor (1, 1, sq, sk) or (b, 1, sq, sk)
         if mask is not None and self.attn_mask_type != "no_mask":
             return ScaledMaskedSoftmax.apply(inp, mask, scale)
         return ScaledSoftmax.apply(inp, scale)
@@ -379,13 +384,19 @@ class FusedScaleMaskSoftmax(nn.Module):
         if scale is not None:
             inp = inp * scale
 
-        if "causal" in self.attn_mask_type:
+        if self.attn_mask_type in ["causal", "causal_bottom_right"]:
             seq_len_q, seq_len_k = inp.size(2), inp.size(3)
             if is_in_onnx_export_mode() and self.kvcache_max_seq > 0:
                 assert self.kvcache_max_seq >= seq_len_k
-                mask = _get_onnx_export_causal_mask(seq_len_q, seq_len_k, self.onnx_causal_mask)
+                causal_mask = _get_onnx_export_causal_mask(
+                    seq_len_q, seq_len_k, self.onnx_causal_mask
+                )
+            else:
+                causal_mask = _get_default_causal_mask(self.attn_mask_type, seq_len_q, seq_len_k)
+            if mask is None:
+                mask = causal_mask
             else:
-                mask = _get_default_causal_mask(self.attn_mask_type, seq_len_q, seq_len_k)
+                mask = torch.logical_or(mask, causal_mask)
 
         mask_output = inp
         if mask is not None and self.attn_mask_type != "no_mask":

transformer_engine/pytorch/transformer.py

@@ -624,7 +624,7 @@ class TransformerLayer(torch.nn.Module):
                     Whether to set output tensors to 0 or not before use.
         inference_params: InferenceParams, default = None
                          Inference parameters that are passed to the main model in order
-                         to efficienly calculate and store the context during inference.
+                         to efficiently calculate and store the context during inference.
         """
 
         if self_attn_mask_type is None: